@article{Marquetand_2011, title={Nonadiabatic ab initio molecular dynamics including spin--orbit coupling and laser fields}, volume={153}, ISSN={1364-5498}, url={http://dx.doi.org/10.1039/C1FD00055A}, DOI={10.1039/c1fd00055a}, journal={Faraday Discussions}, publisher={Royal Society of Chemistry (RSC)}, author={Marquetand, Philipp and Richter, Martin and Gonz\'alez-V\'azquez, Jes\'us and Sola, Ignacio and Gonz\'alez, Leticia}, year={2011}, pages={261} }

@article{Richter_2011, title={SHARC: <i>ab Initio</i> Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings}, volume={7}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct1007394}, DOI={10.1021/ct1007394}, number={5}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Richter, Martin and Marquetand, Philipp and Gonz\'alez-V\'azquez, Jes\'us and Sola, Ignacio and Gonz\'alez, Leticia}, year={2011}, month=Mar, pages={1253--1258} }

@article{Bajo_2012, title={Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses}, volume={116}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp208997r}, DOI={10.1021/jp208997r}, number={11}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Bajo, Juan Jos\'e and Gonz\'alez-V\'azquez, Jes\'us and Sola, Ignacio R. and Santamaria, Jesus and Richter, Martin and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2012}, month=Jan, pages={2800--2807} }

@article{Richter_2012, title={Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine}, volume={3}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/jz301312h}, DOI={10.1021/jz301312h}, number={21}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Richter, Martin and Marquetand, Philipp and Gonz\'alez-V\'azquez, Jes\'us and Sola, Ignacio and Gonz\'alez, Leticia}, year={2012}, month=Oct, pages={3090--3095} }

@article{Mai_2013, title={Singlet and Triplet Excited‐State Dynamics Study of the Keto and Enol Tautomers of Cytosine}, volume={14}, ISSN={1439-7641}, url={http://dx.doi.org/10.1002/cphc.201300370}, DOI={10.1002/cphc.201300370}, number={13}, journal={ChemPhysChem}, publisher={Wiley}, author={Mai, Sebastian and Marquetand, Philipp and Richter, Martin and Gonz\'alez‐V\'azquez, Jes\'us and Gonz\'alez, Leticia}, year={2013}, month=July, pages={2920--2931} }

@article{Corrales_2014, title={Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction}, volume={16}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C3CP54677B}, DOI={10.1039/c3cp54677b}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Corrales, Mar\'ia E. and Loriot, Vincent and Balerdi, Garikoitz and Gonz\'alez-V\'azquez, Jes\'us and de Nalda, Rebeca and Ba\~nares, Luis and Zewail, Ahmed H.}, year={2014}, pages={8812} }

@inbook{Gonz_lez_2014, title={Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics}, ISBN={9783319020518}, ISSN={0172-6218}, url={http://dx.doi.org/10.1007/978-3-319-02051-8_7}, DOI={10.1007/978-3-319-02051-8_7}, booktitle={Ultrafast Phenomena in Molecular Sciences}, publisher={Springer International Publishing}, author={Gonz\'alez, Leticia and Marquetand, Philipp and Richter, Martin and Gonz\'alez-V\'azquez, Jes\'us and Sola, Ignacio}, year={2014}, pages={145--170} }

@article{Mai_2014, title={Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations}, volume={140}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4875036}, DOI={10.1063/1.4875036}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mai, Sebastian and Marquetand, Philipp and González, Leticia}, year={2014}, month=May }

@article{Richter_2014, title={Ultrafast intersystem crossing dynamics in uracil unravelled by<i>ab initio</i>molecular dynamics}, volume={16}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C4CP04158E}, DOI={10.1039/c4cp04158e}, number={44}, journal={Phys. Chem. Chem. Phys.}, publisher={Royal Society of Chemistry (RSC)}, author={Richter, Martin and Mai, Sebastian and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2014}, pages={24423--24436} }

@article{Crespo_Hern_ndez_2015, title={Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives}, volume={137}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja512536c}, DOI={10.1021/ja512536c}, number={13}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Crespo-Hern\'andez, Carlos E. and Mart\'inez-Fern\'andez, Lara and Rauer, Clemens and Reichardt, Christian and Mai, Sebastian and Pollum, Marvin and Marquetand, Philipp and Gonz\'alez, Leticia and Corral, In\'es}, year={2015}, month=Mar, pages={4368--4381} }

@article{Mai_2015, title={A general method to describe intersystem crossing dynamics in trajectory surface hopping}, volume={115}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.24891}, DOI={10.1002/qua.24891}, number={18}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Mai, Sebastian and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2015}, month=Mar, pages={1215--1231} }

@article{Mart_nez_Fern_ndez_2015, title={Time-Resolved Insight into the Photosensitized Generation of Singlet Oxygen in Endoperoxides}, volume={11}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct500909a}, DOI={10.1021/ct500909a}, number={2}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Mart\'inez-Fern\'andez, Lara and Gonz\'alez-V\'azquez, Jes\'us and Gonz\'alez, Leticia and Corral, In\'es}, year={2015}, month=Jan, pages={406--414} }

@article{Banerjee_2016, title={Deciphering the cryptic role of a catalytic electron in a photochemical bond dissociation using excited state aromaticity markers}, volume={18}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C6CP03789E}, DOI={10.1039/c6cp03789e}, number={36}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Banerjee, Ambar and Halder, Debabrata and Ganguly, Gaurab and Paul, Ankan}, year={2016}, pages={25308\^a€“25314} }

@article{Cao_2016, title={Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study}, volume={474}, ISSN={0301-0104}, url={http://dx.doi.org/10.1016/j.chemphys.2016.05.003}, DOI={10.1016/j.chemphys.2016.05.003}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Cao, Jun and Xie, Zhi-Zhong and Yu, Xiaodong}, year={2016}, month=Aug, pages={25\^a€“35} }

@article{Mai_2016, title={Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture}, volume={7}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.6b00616}, DOI={10.1021/acs.jpclett.6b00616}, number={11}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Mai, Sebastian and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2016}, month=May, pages={1978--1983} }

@article{Mai_2016, title={The origin of efficient triplet state population in sulfur-substituted nucleobases}, volume={7}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/ncomms13077}, DOI={10.1038/ncomms13077}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Mai, Sebastian and Pollum, Marvin and Mart\'inez-Fern\'andez, Lara and Dunn, Nicholas and Marquetand, Philipp and Corral, In\'es and Crespo-Hern\'andez, Carlos E. and Gonz\'alez, Leticia}, year={2016}, month=Oct }

@article{Marazzi_2016, title={Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics}, volume={7}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.5b02792}, DOI={10.1021/acs.jpclett.5b02792}, number={4}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Marazzi, Marco and Mai, Sebastian and Roca-Sanju\'an, Daniel and Delcey, Micka\"el G. and Lindh, Roland and Gonz\'alez, Leticia and Monari, Antonio}, year={2016}, month=Jan, pages={622--626} }

@article{Richter_2016, title={Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation}, volume={12}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.6b00371}, DOI={10.1021/acs.jctc.6b00371}, number={7}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Richter, Martin and Fingerhut, Benjamin P.}, year={2016}, month=June, pages={3284\^a€“3294} }

@article{Ruckenbauer_2016, title={Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil}, volume={144}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4941948}, DOI={10.1063/1.4941948}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ruckenbauer, Matthias and Mai, Sebastian and Marquetand, Philipp and González, Leticia}, year={2016}, month=Feb }

@article{Atkins_2017, title={Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)<sub>3</sub>]<sup>2+</sup>}, volume={8}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.7b01479}, DOI={10.1021/acs.jpclett.7b01479}, number={16}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Atkins, Andrew J. and Gonz\'alez, Leticia}, year={2017}, month=Aug, pages={3840--3845} }

@article{Bellshaw_2017, title={Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2}, volume={683}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/j.cplett.2017.02.058}, DOI={10.1016/j.cplett.2017.02.058}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Bellshaw, Darren and Horke, Daniel A. and Smith, Adam D. and Watts, Hannah M. and Jager, Edward and Springate, Emma and Alexander, Oliver and Cacho, Cephise and Chapman, Richard T. and Kirrander, Adam and Minns, Russell S.}, year={2017}, month=Sept, pages={383\^a€“388} }

@article{Carlos_Borin_2017, title={Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine}, volume={19}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C6CP07919A}, DOI={10.1039/c6cp07919a}, number={8}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Carlos Borin, Antonio and Mai, Sebastian and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2017}, pages={5888--5894} }

@article{Mai_2017, title={The DNA nucleobase thymine in motion -- Intersystem crossing simulated with surface hopping}, volume={482}, ISSN={0301-0104}, url={http://dx.doi.org/10.1016/j.chemphys.2016.10.003}, DOI={10.1016/j.chemphys.2016.10.003}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Mai, Sebastian and Richter, Martin and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2017}, month=Jan, pages={9--15} }

@article{Mai_2017, title={Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method}, volume={147}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4999687}, DOI={10.1063/1.4999687}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mai, Sebastian and Plasser, Felix and Pabst, Mathias and Neese, Frank and K\"ohn, Andreas and Gonz\'alez, Leticia}, year={2017}, month=Nov }

@article{Murillo_S_nchez_2017, title={Femtosecond photodissociation dynamics of chloroiodomethane in the first absorption band}, volume={683}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/j.cplett.2017.02.037}, DOI={10.1016/j.cplett.2017.02.037}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Murillo-S\'anchez, M.L. and Marggi Poullain, S. and Gonz\'alez-V\'azquez, J. and Corrales, M.E. and Balerdi, G. and Ba\~nares, L.}, year={2017}, month=Sept, pages={22--28} }

@article{Peccati_2017, title={Insights into the deactivation of 5-bromouracil after ultraviolet excitation}, volume={375}, ISSN={1471-2962}, url={http://dx.doi.org/10.1098/rsta.2016.0202}, DOI={10.1098/rsta.2016.0202}, number={2092}, journal={Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences}, publisher={The Royal Society}, author={Peccati, Francesca and Mai, Sebastian and González, Leticia}, year={2017}, month=Mar, pages={20160202} }

@article{Pederzoli_2017, title={A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene}, volume={146}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4978289}, DOI={10.1063/1.4978289}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pederzoli, Marek and Pittner, Jiř\'i}, year={2017}, month=Mar }

@article{Rauer_2016, title={Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics}, volume={138}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.6b06701}, DOI={10.1021/jacs.6b06701}, number={49}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Rauer, Clemens and Nogueira, Juan J. and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2016}, month=Oct, pages={15911--15916} }

@article{Schnappinger_2017, title={Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing}, volume={19}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C7CP05061E}, DOI={10.1039/c7cp05061e}, number={37}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Schnappinger, Thomas and K\"olle, Patrick and Marazzi, Marco and Monari, Antonio and Gonz\'alez, Leticia and de Vivie-Riedle, Regina}, year={2017}, pages={25662--25670} }

@article{Siouri_2017, title={Excited State Dynamics of 6-Thioguanine}, volume={121}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.7b03036}, DOI={10.1021/acs.jpca.7b03036}, number={28}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Siouri, Faady M. and Boldissar, Samuel and Berenbeim, Jacob A. and de Vries, Mattanjah S.}, year={2017}, month=July, pages={5257\^a€“5266} }

@article{Sun_2017, title={Nuclear Motion Driven Ultrafast Photodissociative Charge Transfer of the PENNA Cation: An Experimental and Computational Study}, volume={121}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.6b12310}, DOI={10.1021/acs.jpca.6b12310}, number={7}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Sun, Shoutian and Mignolet, Benoit and Fan, Lin and Li, Wen and Levine, Raphael D. and Remacle, Francoise}, year={2017}, month=Feb, pages={1442\^a€“1447} }

@article{Bellshaw_2019, title={Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS<sub>2</sub>}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C8CP05693E}, DOI={10.1039/c8cp05693e}, number={26}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Bellshaw, Darren and Minns, Russell S. and Kirrander, Adam}, year={2019}, pages={14226\^a€“14237} }

@article{Cao_2018, title={The position of the N atom in the pentacyclic ring of heterocyclic molecules affects the excited-state decay: A case study of isothiazole and thiazole}, volume={1172}, ISSN={0022-2860}, url={http://dx.doi.org/10.1016/j.molstruc.2017.11.008}, DOI={10.1016/j.molstruc.2017.11.008}, journal={Journal of Molecular Structure}, publisher={Elsevier BV}, author={Cao, Jun}, year={2018}, month=Nov, pages={17\^a€“24} }

@article{De_Vetta_2018, title={The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study}, volume={3}, ISSN={2367-0932}, url={http://dx.doi.org/10.1002/cptc.201800169}, DOI={10.1002/cptc.201800169}, number={9}, journal={ChemPhotoChem}, publisher={Wiley}, author={De Vetta, Martina and Gonz\'alez, Leticia and Corral, In\'es}, year={2018}, month=Oct, pages={727--738} }

@article{Horton_2018, title={Strong-field- versus weak-field-ionization pump-probe spectroscopy}, volume={98}, ISSN={2469-9934}, url={http://dx.doi.org/10.1103/PhysRevA.98.053416}, DOI={10.1103/physreva.98.053416}, number={5}, journal={Physical Review A}, publisher={American Physical Society (APS)}, author={Horton, Spencer L. and Liu, Yusong and Chakraborty, Pratip and Marquetand, Philipp and Rozgonyi, Tamás and Matsika, Spiridoula and Weinacht, Thomas}, year={2018}, month=Nov }

@article{Li_2018, title={Photochemistry of the Simplest Criegee Intermediate, CH<sub>2</sub>OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics}, volume={9}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.8b00023}, DOI={10.1021/acs.jpclett.8b00023}, number={5}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Li, Yazhen and Gong, Qianqian and Yue, Ling and Wang, Wenliang and Liu, Fengyi}, year={2018}, month=Feb, pages={978\^a€“981} }

@article{Mai_2018, title={Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil}, volume={23}, ISSN={1420-3049}, url={http://dx.doi.org/10.3390/molecules23112836}, DOI={10.3390/molecules23112836}, number={11}, journal={Molecules}, publisher={MDPI AG}, author={Mai, Sebastian and Mohamadzade, Abed and Marquetand, Philipp and González, Leticia and Ullrich, Susanne}, year={2018}, month=Nov, pages={2836} }

@article{Mai_2018, title={Nonadiabatic dynamics: The SHARC approach}, volume={8}, ISSN={1759-0884}, url={http://dx.doi.org/10.1002/wcms.1370}, DOI={10.1002/wcms.1370}, number={6}, journal={WIREs Computational Molecular Science}, publisher={Wiley}, author={Mai, Sebastian and Marquetand, Philipp and González, Leticia}, year={2018}, month=May }

@article{Menger_2018, title={Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme}, volume={14}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.8b00763}, DOI={10.1021/acs.jctc.8b00763}, number={12}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Menger, Maximilian F. S. J. and Plasser, Felix and Mennucci, Benedetta and Gonz\'alez, Leticia}, year={2018}, month=Oct, pages={6139--6148} }

@article{Moreno_Armenta_2018, title={Computational search for metastable high-spin C5Hn (n = 4, 5, 6) species}, volume={1140}, ISSN={2210-271X}, url={http://dx.doi.org/10.1016/j.comptc.2018.07.010}, DOI={10.1016/j.comptc.2018.07.010}, journal={Computational and Theoretical Chemistry}, publisher={Elsevier BV}, author={Moreno-Armenta, Maria G. and Pearce, Harrison Rojak and Winter, Pierre and Cooksy, Andrew L.}, year={2018}, month=Sept, pages={1--6} }

@article{Murillo_S_nchez_2018, title={Halogen-atom effect on the ultrafast photodissociation dynamics of the dihalomethanes CH<sub>2</sub>ICl and CH<sub>2</sub>BrI}, volume={20}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C8CP03600D}, DOI={10.1039/c8cp03600d}, number={32}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Murillo-S\'anchez, Marta L. and Marggi Poullain, Sonia and Bajo, Juan J. and Corrales, Mar\'ia E. and Gonz\'alez-V\'azquez, Jes\'us and Sol\'a, Ignacio R. and Ba\~nares, Luis}, year={2018}, pages={20766--20778} }

@article{Plasser_2019, title={Highly efficient surface hopping dynamics using a linear vibronic coupling model}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C8CP05662E}, DOI={10.1039/c8cp05662e}, number={1}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Plasser, Felix and G\'omez, Sandra and Menger, Maximilian F. S. J. and Mai, Sebastian and Gonz\'alez, Leticia}, year={2019}, pages={57--69} }

@article{Puglisi_2018, title={X-ray photochemistry of carbon hydride molecular ions}, volume={20}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C7CP08026C}, DOI={10.1039/c7cp08026c}, number={6}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Puglisi, Alessandra and Miteva, Tsveta and Kennedy, Eugene T. and Mosnier, Jean-Paul and Bizau, Jean-Marc and Cubaynes, Denis and Sisourat, Nicolas and Carniato, St\'ephane}, year={2018}, pages={4415--4421} }

@article{Rauer_2017, title={Stepwise photosensitized thymine dimerization mediated by an exciton intermediate}, volume={149}, ISSN={1434-4475}, url={http://dx.doi.org/10.1007/s00706-017-2108-4}, DOI={10.1007/s00706-017-2108-4}, number={1}, journal={Monatshefte f\"ur Chemie - Chemical Monthly}, publisher={Springer Science and Business Media LLC}, author={Rauer, Clemens and Nogueira, Juan J. and Marquetand, Philipp and Gonz\'alez, Leticia}, year={2017}, month=Dec, pages={1--9} }

@article{G_mez_2019, title={The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C8CP07766E}, DOI={10.1039/c8cp07766e}, number={9}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={G\'omez, Sandra and Ibele, Lea M. and Gonz\'alez, Leticia}, year={2019}, pages={4871--4878} }

@article{Sapunar_2018, title={Comparative study of the photodynamics of malonaldehyde and acetylacetone}, volume={515}, ISSN={0301-0104}, url={http://dx.doi.org/10.1016/j.chemphys.2018.07.042}, DOI={10.1016/j.chemphys.2018.07.042}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Sapunar, Marin and Ayari, Tarek and Došlić, Nađa}, year={2018}, month=Nov, pages={622--627} }

@article{Schnappinger_2018, title={Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene}, volume={14}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.8b00492}, DOI={10.1021/acs.jctc.8b00492}, number={9}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Schnappinger, Thomas and Marazzi, Marco and Mai, Sebastian and Monari, Antonio and Gonz\'alez, Leticia and de Vivie-Riedle, Regina}, year={2018}, month=Aug, pages={4530--4540} }

@article{Squibb_2018, title={Acetylacetone photodynamics at a seeded free-electron laser}, volume={9}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-017-02478-0}, DOI={10.1038/s41467-017-02478-0}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Squibb, R. J. and Sapunar, M. and Ponzi, A. and Richter, R. and Kivim\"aki, A. and Plekan, O. and Finetti, P. and Sisourat, N. and Zhaunerchyk, V. and Marchenko, T. and Journel, L. and Guillemin, R. and Cucini, R. and Coreno, M. and Grazioli, C. and Di Fraia, M. and Callegari, C. and Prince, K. C. and Decleva, P. and Simon, M. and Eland, J. H. D. and Došlić, N. and Feifel, R. and Piancastelli, M. N.}, year={2018}, month=Jan }

@article{Zobel_2018, title={Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene}, volume={24}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.201705854}, DOI={10.1002/chem.201705854}, number={20}, journal={Chemistry -- A European Journal}, publisher={Wiley}, author={Zobel, J. Patrick and Nogueira, Juan J. and Gonz\'alez, Leticia}, year={2018}, month=Mar, pages={5379--5387} }

@article{Abedi_2019, title={Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction}, volume={10}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.9b01522}, DOI={10.1021/acs.jpclett.9b01522}, number={14}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Abedi, Mostafa and P\'apai, M\'aty\'as and Mikkelsen, Kurt V. and Henriksen, Niels E. and Møller, Klaus B.}, year={2019}, month=June, pages={3944--3949} }

@article{Cao_2019, title={Disulfide bond photochemistry: the effects of higher excited states and different molecular geometries on disulfide bond cleavage}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C8CP06891G}, DOI={10.1039/c8cp06891g}, number={8}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Cao, Jun and Chen, Dong-Chu}, year={2019}, pages={4176\^a€“4183} }

@article{Franc_s_Monerris_2020, title={Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury}, volume={59}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.201915656}, DOI={10.1002/anie.201915656}, number={19}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Franc\'es‐Monerris, Antonio and Carmona‐Garc\'ia, Javier and Acu\~na, A. Ulises and D\'avalos, Juan Z. and Cuevas, Carlos A. and Kinnison, Douglas E. and Francisco, Joseph S. and Saiz‐Lopez, Alfonso and Roca‐Sanju\'an, Daniel}, year={2020}, month=Jan, pages={7605--7610} }

@article{Ghosh_2019, title={Non-radiative decay of an eumelanin monomer: to be or not to be planar}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C9CP00246D}, DOI={10.1039/c9cp00246d}, number={12}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ghosh, Paulami and Ghosh, Debashree}, year={2019}, pages={6635\^a€“6642} }

@article{G_mez_2019, title={From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters}, volume={123}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.9b06103}, DOI={10.1021/acs.jpca.9b06103}, number={38}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={G\'omez, Sandra and Heindl, Moritz and Szabadi, Andr\'as and Gonz\'alez, Leticia}, year={2019}, month=Sept, pages={8321--8332} }

@article{G_mez_2019, title={The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/c8cp07766e}, DOI={10.1039/c8cp07766e}, number={9}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={G\'omez, Sandra and Ibele, Lea M. and Gonz\'alez, Leticia}, year={2019}, pages={4871--4878} }

@article{Heindl_2019, title={A XMS-CASPT2 non-adiabatic dynamics study on pyrrole}, volume={1155}, ISSN={2210-271X}, url={http://dx.doi.org/10.1016/j.comptc.2019.03.012}, DOI={10.1016/j.comptc.2019.03.012}, journal={Computational and Theoretical Chemistry}, publisher={Elsevier BV}, author={Heindl, Moritz and Gonz\'alez, Leticia}, year={2019}, month=May, pages={38--46} }

@article{Horton_2019, title={Excited state dynamics of CH2I2 and CH2BrI studied with UV pump VUV probe photoelectron spectroscopy}, volume={150}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.5086665}, DOI={10.1063/1.5086665}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Horton, Spencer L. and Liu, Yusong and Forbes, Ruaridh and Makhija, Varun and Lausten, Rune and Stolow, Albert and Hockett, Paul and Marquetand, Philipp and Rozgonyi, Tamás and Weinacht, Thomas}, year={2019}, month=May }

@article{Mai_2019, title={Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable}, volume={15}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.9b00208}, DOI={10.1021/acs.jctc.9b00208}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Mai, Sebastian and Wolf, Anna-Patricia and Gonz\'alez, Leticia}, year={2019}, month=Apr, pages={3730--3742} }

@article{Mai_2019, title={The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde}, volume={15}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.9b00282}, DOI={10.1021/acs.jctc.9b00282}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Mai, Sebastian and Atkins, Andrew J. and Plasser, Felix and Gonz\'alez, Leticia}, year={2019}, month=May, pages={3470--3480} }

@article{Mai_2019, title={Unconventional two-step spin relaxation dynamics of [Re(CO)<sub>3</sub>(im)(phen)]<sup>+</sup> in aqueous solution}, volume={10}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/c9sc03671g}, DOI={10.1039/c9sc03671g}, number={44}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Sebastian and Gonz\'alez, Leticia}, year={2019}, pages={10405--10411} }

@article{Mignolet_2019, title={Excited-State Molecular Dynamics Triggered by Light Pulses---<i>Ab Initio</i> Multiple Spawning vs Trajectory Surface Hopping}, volume={123}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.9b00940}, DOI={10.1021/acs.jpca.9b00940}, number={16}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Mignolet, Benoit and Curchod, Basile F. E.}, year={2019}, month=Apr, pages={3582--3591} }

@article{Nazari_2019, title={Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C9CP03147B}, DOI={10.1039/c9cp03147b}, number={31}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Nazari, M. and B\"osch, C. D. and Rondi, A. and Franc\'es-Monerris, A. and Marazzi, M. and Lognon, E. and Gazzetto, M. and Langenegger, S. M. and H\"aner, R. and Feurer, T. and Monari, A. and Cannizzo, A.}, year={2019}, pages={16981--16988} }

@article{Plasser_2019, title={Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes}, volume={15}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.9b00525}, DOI={10.1021/acs.jctc.9b00525}, number={9}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Plasser, Felix and Mai, Sebastian and Fumanal, Maria and Gindensperger, Etienne and Daniel, Chantal and Gonz\'alez, Leticia}, year={2019}, month=July, pages={5031--5045} }

@article{Ruddock_2019, title={A deep UV trigger for ground-state ring-opening dynamics of 1,3-cyclohexadiene}, volume={5}, ISSN={2375-2548}, url={http://dx.doi.org/10.1126/sciadv.aax6625}, DOI={10.1126/sciadv.aax6625}, number={9}, journal={Science Advances}, publisher={American Association for the Advancement of Science (AAAS)}, author={Ruddock, Jennifer M. and Yong, Haiwang and Stankus, Brian and Du, Wenpeng and Goff, Nathan and Chang, Yu and Odate, Asami and Carrascosa, Andr\'es Moreno and Bellshaw, Darren and Zotev, Nikola and Liang, Mengning and Carbajo, Sergio and Koglin, Jason and Robinson, Joseph S. and Boutet, S\'ebastien and Kirrander, Adam and Minitti, Michael P. and Weber, Peter M.}, year={2019}, month=Sept }

@article{Gil_2019, title={CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1<i>H</i>-1,2,3-triazole photolysis}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/c9cp04313f}, DOI={10.1039/c9cp04313f}, number={46}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Gil, Eduarda Sangiogo and de Ara\'ujo, Bruno Bercini and Gon\c{c}alves, Paulo F. B.}, year={2019}, pages={25809--25819} }

@article{Stankus_2019, title={Ultrafast X-ray scattering reveals vibrational coherence following Rydberg excitation}, volume={11}, ISSN={1755-4349}, url={http://dx.doi.org/10.1038/s41557-019-0291-0}, DOI={10.1038/s41557-019-0291-0}, number={8}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Stankus, Brian and Yong, Haiwang and Zotev, Nikola and Ruddock, Jennifer M. and Bellshaw, Darren and Lane, Thomas J. and Liang, Mengning and Boutet, S\'ebastien and Carbajo, Sergio and Robinson, Joseph S. and Du, Wenpeng and Goff, Nathan and Chang, Yu and Koglin, Jason E. and Minitti, Michael P. and Kirrander, Adam and Weber, Peter M.}, year={2019}, month=July, pages={716--721} }

@article{Taffet_2019, title={Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States}, volume={123}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.9b04027}, DOI={10.1021/acs.jpcb.9b04027}, number={41}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Taffet, Elliot J. and Lee, Benjamin G. and Toa, Zi S. D. and Pace, Natalie and Rumbles, Garry and Southall, June and Cogdell, Richard J. and Scholes, Gregory D.}, year={2019}, month=Sept, pages={8628\^a€“8643} }

@article{Wang_2019, title={Deciphering the Mechanism of Aggregation-Induced Emission of a Quinazolinone Derivative Displaying Excited-State Intramolecular Proton-Transfer Properties: A QM, QM/MM, and MD Study}, volume={15}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.9b00421}, DOI={10.1021/acs.jctc.9b00421}, number={10}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Wang, Hongjuan and Gong, Qianqian and Wang, Gang and Dang, Jingshuang and Liu, Fengyi}, year={2019}, month=Aug, pages={5440\^a€“5447} }

@article{Wang_2019, title={A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation}, volume={151}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.5116816}, DOI={10.1063/1.5116816}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wang, Han and Odelius, Michael and Prendergast, David}, year={2019}, month=Sept }

@article{Westermayr_2019, title={Machine learning enables long time scale molecular photodynamics simulations}, volume={10}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/c9sc01742a}, DOI={10.1039/c9sc01742a}, number={35}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Westermayr, Julia and Gastegger, Michael and Menger, Maximilian F. S. J. and Mai, Sebastian and Gonz\'alez, Leticia and Marquetand, Philipp}, year={2019}, pages={8100--8107} }

@article{Zhou_2019, title={Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations}, volume={10}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.9b02747}, DOI={10.1021/acs.jpclett.9b02747}, number={22}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Zhou, Wanghuai and Mandal, Arkajit and Huo, Pengfei}, year={2019}, month=Oct, pages={7062\^a€“7070} }

@article{Zobel_2019, title={Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale}, volume={3}, ISSN={2367-0932}, url={http://dx.doi.org/10.1002/cptc.201900108}, DOI={10.1002/cptc.201900108}, number={9}, journal={ChemPhotoChem}, publisher={Wiley}, author={Zobel, J. Patrick and Gonz\'alez, Leticia}, year={2019}, month=June, pages={833--845} }

@article{Zobel_2019, title={Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/C8CP03273D}, DOI={10.1039/c8cp03273d}, number={26}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Zobel, J. Patrick and Nogueira, Juan J. and Gonz\'alez, Leticia}, year={2019}, pages={13906--13915} }

@article{Bokareva_2020, title={The effect of N-heterocyclic carbene units on the absorption spectra of Fe(
                    <scp>ii</scp>
                    ) complexes: a challenge for theory}, volume={22}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D0CP04781C}, DOI={10.1039/d0cp04781c}, number={47}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Bokareva, Olga S. and Baig, Omar and Al-Marri, Mohammed J. and K\"uhn, Oliver and Gonz\'alez, Leticia}, year={2020}, pages={27605--27616} }

@article{Cao_2020, title={The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine}, volume={22}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D0CP01450H}, DOI={10.1039/d0cp01450h}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Cao, Jun and Chen, Dong-chu}, year={2020}, pages={10924\^a€“10933} }

@article{Chakraborty_2021, title={Effect of dynamic correlation on the ultrafast relaxation of uracil in the gas phase}, volume={228}, ISSN={1364-5498}, url={http://dx.doi.org/10.1039/D0FD00110D}, DOI={10.1039/d0fd00110d}, journal={Faraday Discussions}, publisher={Royal Society of Chemistry (RSC)}, author={Chakraborty, Pratip and Liu, Yusong and Weinacht, Thomas and Matsika, Spiridoula}, year={2021}, pages={266\^a€“285} }

@article{Chang_2020, title={Revealing electronic state-switching at conical intersections in alkyl iodides by ultrafast XUV transient absorption spectroscopy}, volume={11}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-020-17745-w}, DOI={10.1038/s41467-020-17745-w}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Chang, Kristina F. and Reduzzi, Maurizio and Wang, Han and Poullain, Sonia M. and Kobayashi, Yuki and Barreau, Lou and Prendergast, David and Neumark, Daniel M. and Leone, Stephen R.}, year={2020}, month=Aug }

@article{Cho_2020, title={Stimulated X-ray Resonant Raman Spectroscopy of Conical Intersections in Thiophenol}, volume={11}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.0c00949}, DOI={10.1021/acs.jpclett.0c00949}, number={11}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Cho, Daeheum and Rouxel, J\'er\'emy R. and Mukamel, Shaul}, year={2020}, month=May, pages={4292--4297} }

@article{Franc_s_Monerris_2020, title={Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates}, volume={56}, ISSN={1364-548X}, url={http://dx.doi.org/10.1039/D0CC01132K}, DOI={10.1039/d0cc01132k}, number={32}, journal={Chemical Communications}, publisher={Royal Society of Chemistry (RSC)}, author={Franc\'es-Monerris, Antonio and Lineros-Rosa, Mauricio and Miranda, Miguel Angel and Lhiaubet-Vallet, Virginie and Monari, Antonio}, year={2020}, pages={4404--4407} }

@article{Gong_2020, title={Trajectory surface-hopping dynamics of light-driven imine switches}, volume={751}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/j.cplett.2020.137506}, DOI={10.1016/j.cplett.2020.137506}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Gong, Qianqian and Li, Yazhen and Liu, Fengyi}, year={2020}, month=July, pages={137506} }

@article{Heim_2020, title={Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States}, volume={11}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.9b03462}, DOI={10.1021/acs.jpclett.9b03462}, number={4}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Heim, Pascal and Mai, Sebastian and Thaler, Bernhard and Cesnik, Stefan and Avagliano, Davide and Bella-Velidou, Dimitra and Ernst, Wolfgang E. and Gonz\'alez, Leticia and Koch, Markus}, year={2020}, month=Jan, pages={1443--1449} }

@article{Ibele_2020, title={A molecular perspective on Tully models for nonadiabatic dynamics}, volume={22}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d0cp01353f}, DOI={10.1039/d0cp01353f}, number={27}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ibele, Lea M. and Curchod, Basile F. E.}, year={2020}, pages={15183\^a€“15196} }

@article{Ibele_2020, title={Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics}, volume={11}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.0c02193}, DOI={10.1021/acs.jpclett.0c02193}, number={18}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Ibele, Lea M. and S\'anchez-Murcia, Pedro A. and Mai, Sebastian and Nogueira, Juan J. and Gonz\'alez, Leticia}, year={2020}, month=Aug, pages={7483--7488} }

@article{Kochetov_2020, title={Effect of chemical structure on the ultrafast spin dynamics in core-excited states}, volume={153}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0005940}, DOI={10.1063/5.0005940}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kochetov, Vladislav and Wang, Huihui and Bokarev, Sergey I.}, year={2020}, month=July, pages={044304} }

@article{Ibele_2020, title={A molecular perspective on Tully models for nonadiabatic dynamics}, volume={22}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D0CP01353F}, DOI={10.1039/d0cp01353f}, number={27}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ibele, Lea M. and Curchod, Basile F. E.}, year={2020}, pages={15183\^a€“15196} }

@article{Li_2020, title={Photodynamics of methyl-vinyl Criegee intermediate: Different conical
                    intersections govern the fates of <i>syn/anti</i> configurations}, volume={33}, ISSN={2327-2244}, url={http://dx.doi.org/10.1063/1674-0068/cjcp2006088}, DOI={10.1063/1674-0068/cjcp2006088}, number={5}, journal={Chinese Journal of Chemical Physics}, publisher={AIP Publishing}, author={Li, Ya-zhen and Yang, Jia-wei and Makroni, Lily and Wang, Wen-liang and Liu, Feng-yi}, year={2020}, month=Oct, pages={595\^a€“602} }

@article{Liu_2020, title={Excited-state dynamics of CH2I2 and CH2IBr studied with UV-pump VUV-probe momentum-resolved photoion spectroscopy}, volume={153}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0026177}, DOI={10.1063/5.0026177}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Liu, Yusong and Rozgonyi, Tamás and Marquetand, Philipp and Weinacht, Thomas}, year={2020}, month=Nov }

@article{Liu_2020, title={Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction}, volume={10}, ISSN={2160-3308}, url={http://dx.doi.org/10.1103/PhysRevX.10.021016}, DOI={10.1103/physrevx.10.021016}, number={2}, journal={Physical Review X}, publisher={American Physical Society (APS)}, author={Liu, Yusong and Horton, Spencer L. and Yang, Jie and Nunes, J. Pedro F. and Shen, Xiaozhe and Wolf, Thomas J. A. and Forbes, Ruaridh and Cheng, Chuan and Moore, Bryan and Centurion, Martin and Hegazy, Kareem and Li, Renkai and Lin, Ming-Fu and Stolow, Albert and Hockett, Paul and Rozgonyi, Tam\'as and Marquetand, Philipp and Wang, Xijie and Weinacht, Thomas}, year={2020}, month=Apr }

@article{Mai_2020, title={Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$(Dmp)(His124)(Trp122)]$$^+$$ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study}, volume={139}, ISSN={1432-2234}, url={http://dx.doi.org/10.1007/s00214-020-2555-6}, DOI={10.1007/s00214-020-2555-6}, number={3}, journal={Theoretical Chemistry Accounts}, publisher={Springer Science and Business Media LLC}, author={Mai, Sebastian and Menger, Maximilian F. S. J. and Marazzi, Marco and Stolba, Dario L. and Monari, Antonio and González, Leticia}, year={2020}, month=Mar }

@article{Norell_2020, title={Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways}, volume={7}, ISSN={2329-7778}, url={http://dx.doi.org/10.1063/1.5143228}, DOI={10.1063/1.5143228}, number={2}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Norell, Jesper and Odelius, Michael and Vacher, Morgane}, year={2020}, month=Mar }

@article{Prlj_2020, title={On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds}, volume={11}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.0c01439}, DOI={10.1021/acs.jpclett.0c01439}, number={14}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Prlj, Antonio and Ibele, Lea M. and Marsili, Emanuele and Curchod, Basile F. E.}, year={2020}, month=June, pages={5418\^a€“5425} }

@article{Shu_2020, title={Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics}, volume={16}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.0c00409}, DOI={10.1021/acs.jctc.0c00409}, number={7}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shu, Yinan and Zhang, Linyao and Sun, Shaozeng and Truhlar, Donald G.}, year={2020}, month=May, pages={4098\^a€“4106} }

@article{Shu_2020, title={Implementation of Coherent Switching with Decay of Mixing into the SHARC Program}, volume={16}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.0c00112}, DOI={10.1021/acs.jctc.0c00112}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shu, Yinan and Zhang, Linyao and Mai, Sebastian and Sun, Shaozeng and Gonz\'alez, Leticia and Truhlar, Donald G.}, year={2020}, month=Apr, pages={3464--3475} }

@article{Talotta_2020, title={Early Relaxation Dynamics in the Photoswitchable Complex <i>trans</i>‐[RuCl(NO)(py)<sub>4</sub>]<sup>2+</sup>}, volume={26}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.202000507}, DOI={10.1002/chem.202000507}, number={50}, journal={Chemistry -- A European Journal}, publisher={Wiley}, author={Talotta, Francesco and Boggio‐Pasqua, Martial and Gonz\'alez, Leticia}, year={2020}, month=Aug, pages={11522--11528} }

@article{Wang_2020, title={Fluorescence Toggling Mechanism of Photochromic Phenylhydrazones: N--N Single Bond Rotation-Assisting <i>E</i>/<i>Z</i> Photoisomerization Differs from Imine}, volume={124}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.0c03525}, DOI={10.1021/acs.jpca.0c03525}, number={32}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Wang, Gang and Li, Yazhen and Song, Tingting and Shang, Congdi and Yang, Jiawei and Lily, Makroni and Fang, Yu and Liu, Fengyi}, year={2020}, month=July, pages={6411--6419} }

@article{Westermayr_2020, title={Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics}, volume={11}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.0c00527}, DOI={10.1021/acs.jpclett.0c00527}, number={10}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Westermayr, Julia and Gastegger, Michael and Marquetand, Philipp}, year={2020}, month=Apr, pages={3828\^a€“3834} }

@article{Westermayr_2020, title={Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space}, volume={153}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0021915}, DOI={10.1063/5.0021915}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Westermayr, J. and Marquetand, P.}, year={2020}, month=Oct }

@article{Zobel_2020, title={Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer}, volume={59}, ISSN={1520-510X}, url={http://dx.doi.org/10.1021/acs.inorgchem.0c02147}, DOI={10.1021/acs.inorgchem.0c02147}, number={20}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Zobel, J. Patrick and Bokareva, Olga S. and Zimmer, Peter and W\"olper, Christoph and Bauer, Matthias and Gonz\'alez, Leticia}, year={2020}, month=Sept, pages={14666--14678} }

@article{Abdelgawwad_2021, title={Light‐Induced On/Off Switching of the Surfactant Character of the <i>o</i>‐Cobaltabis(dicarbollide) Anion with No Covalent Bond Alteration}, volume={60}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.202111493}, DOI={10.1002/anie.202111493}, number={49}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Abdelgawwad, Abdelazim M. A. and Xavier, Jewel Ann Maria and Roca‐Sanju\'an, Daniel and Vi\~nas, Clara and Teixidor, Francesc and Franc\'es‐Monerris, Antonio}, year={2021}, month=Oct, pages={25753--25757} }

@article{de_Castro_Araujo_Valente_2021, title={Nonradiative relaxation mechanisms of the elusive silole molecule}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP03803F}, DOI={10.1039/d1cp03803f}, number={46}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={de Castro Araujo Valente, Daniel and Borges, Itamar and Cardozo, Thiago Messias}, year={2021}, pages={26561\^a€“26574} }

@article{Avagliano_2021, title={QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach}, volume={17}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.1c00318}, DOI={10.1021/acs.jctc.1c00318}, number={8}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Avagliano, Davide and Bonfanti, Matteo and Garavelli, Marco and Gonz\'alez, Leticia}, year={2021}, month=June, pages={4639--4647} }

@article{Carmona_Garc_a_2021, title={Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical}, volume={143}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.1c05149}, DOI={10.1021/jacs.1c05149}, number={29}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Carmona-Garc\'ia, Javier and Franc\'es-Monerris, Antonio and Cuevas, Carlos A. and Trabelsi, Tarek and Saiz-Lopez, Alfonso and Francisco, Joseph S. and Roca-Sanju\'an, Daniel}, year={2021}, month=July, pages={10836--10841} }

@article{Carmona_Garc_a_2021, title={Photochemistry of HOSO<sub>2</sub> and SO<sub>3</sub> and Implications for the Production of Sulfuric Acid}, volume={143}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.1c10153}, DOI={10.1021/jacs.1c10153}, number={44}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Carmona-Garc\'ia, Javier and Trabelsi, Tarek and Franc\'es-Monerris, Antonio and Cuevas, Carlos A. and Saiz-Lopez, Alfonso and Roca-Sanju\'an, Daniel and Francisco, Joseph S.}, year={2021}, month=Nov, pages={18794--18802} }

@article{M_J__2021, title={Surface hopping dynamics reveal ultrafast triplet generation promoted by S<sub>1</sub>--T<sub>2</sub>--T<sub>1</sub> spin-vibronic coupling in 2-mercaptobenzothiazole}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP02587B}, DOI={10.1039/d1cp02587b}, number={36}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={M. J., Chithra and Nag, Probal and Vennapusa, Sivaranjana Reddy}, year={2021}, pages={20183--20192} }

@article{Cox_2021, title={Role of the Perfluoro Effect in the Selective Photochemical Isomerization of Hexafluorobenzene}, volume={143}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.1c01506}, DOI={10.1021/jacs.1c01506}, number={18}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Cox, Jordan M. and Bain, Matthew and Kellogg, Michael and Bradforth, Stephen E. and Lopez, Steven A.}, year={2021}, month=May, pages={7002\^a€“7012} }

@article{Gessner_2021, title={Ultrafast photochemistry of a molybdenum carbonyl--nitrosyl complex with a triazacyclononane coligand}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP03514B}, DOI={10.1039/d1cp03514b}, number={42}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Gessner, Niklas and B\"ack, Anna K. and Knorr, Johannes and Nagel, Christoph and Marquetand, Philipp and Schatzschneider, Ulrich and Gonz\'alez, Leticia and Nuernberger, Patrick}, year={2021}, pages={24187--24199} }

@article{Heindl_2021, title={Excited-State Dynamics of [Ru(<sup>S--S</sup>bpy)(bpy)<sub>2</sub>]<sup>2+</sup> to Form Long-Lived Localized Triplet States}, volume={60}, ISSN={1520-510X}, url={http://dx.doi.org/10.1021/acs.inorgchem.0c03163}, DOI={10.1021/acs.inorgchem.0c03163}, number={3}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Heindl, Moritz and Hongyan, Jiang and Hua, Shao-An and Oelschlegel, Manuel and Meyer, Franc and Schwarzer, Dirk and Gonz\'alez, Leticia}, year={2021}, month=Jan, pages={1672--1682} }

@article{Heindl_2021, title={Validating fewest-switches surface hopping in the presence of laser fields}, volume={154}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0044807}, DOI={10.1063/5.0044807}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Heindl, Moritz and González, Leticia}, year={2021}, month=Apr }

@article{Heller_2021, title={Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems}, volume={140}, ISSN={1432-2234}, url={http://dx.doi.org/10.1007/s00214-021-02741-0}, DOI={10.1007/s00214-021-02741-0}, number={4}, journal={Theoretical Chemistry Accounts}, publisher={Springer Science and Business Media LLC}, author={Heller, Eric R. and Joswig, Jan-Ole and Seifert, Gotthard}, year={2021}, month=Apr }

@article{Ibele_2021, title={Comparing (stochastic-selection) <i>ab initio</i> multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane}, volume={154}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0045572}, DOI={10.1063/5.0045572}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ibele, Lea M. and Lassmann, Yorick and Martínez, Todd J. and Curchod, Basile F. E.}, year={2021}, month=Mar }

@article{Ibele_2021, title={Dynamics near a conical intersection\^a€”A diabolical compromise for the approximations of <i>ab initio</i> multiple spawning}, volume={155}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0071376}, DOI={10.1063/5.0071376}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ibele, Lea M. and Curchod, Basile F. E.}, year={2021}, month=Nov }

@article{Lee_2021, title={Time-resolved relaxation and fragmentation of polycyclic aromatic hydrocarbons investigated in the ultrafast XUV-IR regime}, volume={12}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-021-26193-z}, DOI={10.1038/s41467-021-26193-z}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Lee, J. W. L. and Tikhonov, D. S. and Chopra, P. and Maclot, S. and Steber, A. L. and Gruet, S. and Allum, F. and Boll, R. and Cheng, X. and D\"usterer, S. and Erk, B. and Garg, D. and He, L. and Heathcote, D. and Johny, M. and Kazemi, M. M. and K\"ockert, H. and Lahl, J. and Lemmens, A. K. and Loru, D. and Mason, R. and M\"uller, E. and Mullins, T. and Olshin, P. and Passow, C. and Peschel, J. and Ramm, D. and Rompotis, D. and Schirmel, N. and Trippel, S. and Wiese, J. and Ziaee, F. and Bari, S. and Burt, M. and K\"upper, J. and Rijs, A. M. and Rolles, D. and Techert, S. and Eng-Johnsson, P. and Brouard, M. and Vallance, C. and Manschwetus, B. and Schnell, M.}, year={2021}, month=Oct }

@article{Li_2021, title={Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation}, volume={43}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.26783}, DOI={10.1002/jcc.26783}, number={3}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Li, Zi and Yang, Yong and Xu, Tianlv and Fr\"uchtl, Herbert and van Mourik, Tanja and Paterson, Martin J. and Shigeta, Yasuteru and Kirk, Steven R. and Jenkins, Samantha}, year={2021}, month=Nov, pages={206--214} }

@article{Losantos_2021, title={Don’t help them to bury the light. The interplay between intersystem crossing and hydrogen transfer in photoexcited curcumin revealed by surface-hopping dynamics}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP03617C}, DOI={10.1039/d1cp03617c}, number={43}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Losantos, Raul and Pasc, Andreea and Monari, Antonio}, year={2021}, pages={24757--24764} }

@article{Matsubara_2021, title={Dynamic Effects on the Product Distribution of the Photoreaction of <i>s</i>-<i>cis</i>-1,3-Butadiene: A Nonadiabatic Molecular Dynamics Study}, volume={94}, ISSN={1348-0634}, url={http://dx.doi.org/10.1246/bcsj.20210069}, DOI={10.1246/bcsj.20210069}, number={6}, journal={Bulletin of the Chemical Society of Japan}, publisher={Oxford University Press (OUP)}, author={Matsubara, Toshiaki}, year={2021}, month=Apr, pages={1720\^a€“1727} }

@article{Murillo_S_nchez_2021, title={Femtosecond XUV--IR induced photodynamics in the methyl iodide cation}, volume={23}, ISSN={1367-2630}, url={http://dx.doi.org/10.1088/1367-2630/ac0c9b}, DOI={10.1088/1367-2630/ac0c9b}, number={7}, journal={New Journal of Physics}, publisher={IOP Publishing}, author={Murillo-S\'anchez, Marta L and Reitsma, Geert and Poullain, Sonia Marggi and Fern\'andez-Mil\'an, Pedro and Gonz\'alez-V\'azquez, Jes\'us and de Nalda, Rebeca and Mart\'in, Fernando and Vrakking, Marc J J and Kornilov, Oleg and Ba\~nares, Luis}, year={2021}, month=July, pages={073023} }

@article{Nag_2021, title={Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: A surface hopping approach}, volume={155}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0060934}, DOI={10.1063/5.0060934}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nag, Probal and Anand, Neethu and Vennapusa, Sivaranjana Reddy}, year={2021}, month=Sept }

@article{P_pai_2021, title={Trajectory surface-hopping photoinduced dynamics from Rydberg states of trimethylamine}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP00771H}, DOI={10.1039/d1cp00771h}, number={18}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={P\'apai, M\'aty\'as and Li, Xusong and Nielsen, Martin M. and Møller, Klaus B.}, year={2021}, pages={10964--10977} }

@article{P_pai_2021, title={Photoinduced Low-Spin → High-Spin Mechanism of an Octahedral Fe(II) Complex Revealed by Synergistic Spin-Vibronic Dynamics}, volume={60}, ISSN={1520-510X}, url={http://dx.doi.org/10.1021/acs.inorgchem.1c01838}, DOI={10.1021/acs.inorgchem.1c01838}, number={18}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={P\'apai, M\'aty\'as}, year={2021}, month=Sept, pages={13950--13954} }

@article{Pathak_2020, title={Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening}, volume={12}, ISSN={1755-4349}, url={http://dx.doi.org/10.1038/s41557-020-0507-3}, DOI={10.1038/s41557-020-0507-3}, number={9}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Pathak, Shashank and Ibele, Lea M. and Boll, Rebecca and Callegari, Carlo and Demidovich, Alexander and Erk, Benjamin and Feifel, Raimund and Forbes, Ruaridh and Di Fraia, Michele and Giannessi, Luca and Hansen, Christopher S. and Holland, David M. P. and Ingle, Rebecca A. and Mason, Robert and Plekan, Oksana and Prince, Kevin C. and Rouz\'ee, Arnaud and Squibb, Richard J. and Tross, Jan and Ashfold, Michael N. R. and Curchod, Basile F. E. and Rolles, Daniel}, year={2020}, month=July, pages={795--800} }

@article{Rott_2021, title={Ultrafast strong-field dissociation of vinyl bromide: An attosecond transient absorption spectroscopy and non-adiabatic molecular dynamics study}, volume={8}, ISSN={2329-7778}, url={http://dx.doi.org/10.1063/4.0000102}, DOI={10.1063/4.0000102}, number={3}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Rott, Florian and Reduzzi, Maurizio and Schnappinger, Thomas and Kobayashi, Yuki and Chang, Kristina F. and Timmers, Henry and Neumark, Daniel M. and Vivie-Riedle, Regina de and Leone, Stephen R.}, year={2021}, month=May }

@article{Sanchez_2021, title={Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction}, volume={12}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-021-21855-4}, DOI={10.1038/s41467-021-21855-4}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Sanchez, A. and Amini, K. and Wang, S.-J. and Steinle, T. and Belsa, B. and Danek, J. and Le, A. T. and Liu, X. and Moshammer, R. and Pfeifer, T. and Richter, M. and Ullrich, J. and Gräfe, S. and Lin, C. D. and Biegert, J.}, year={2021}, month=Mar }

@article{Scutelnic_2021, title={X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation}, volume={12}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-021-25045-0}, DOI={10.1038/s41467-021-25045-0}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Scutelnic, Valeriu and Tsuru, Shota and P\'apai, M\'aty\'as and Yang, Zheyue and Epshtein, Michael and Xue, Tian and Haugen, Eric and Kobayashi, Yuki and Krylov, Anna I. and Møller, Klaus B. and Coriani, Sonia and Leone, Stephen R.}, year={2021}, month=Aug }

@article{Tamiya_2021, title={Calculating nonadiabatic couplings and Berry\^a€™s phase by variational quantum eigensolvers}, volume={3}, ISSN={2643-1564}, url={http://dx.doi.org/10.1103/PhysRevResearch.3.023244}, DOI={10.1103/physrevresearch.3.023244}, number={2}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Tamiya, Shiro and Koh, Sho and Nakagawa, Yuya O.}, year={2021}, month=June }

@article{Vindel_Zandbergen_2021, title={Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics}, volume={17}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.1c00346}, DOI={10.1021/acs.jctc.1c00346}, number={7}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Vindel-Zandbergen, Patricia and Ibele, Lea M. and Ha, Jong-Kwon and Min, Seung Kyu and Curchod, Basile F. E. and Maitra, Neepa T.}, year={2021}, month=June, pages={3852\^a€“3862} }

@article{Vinkl_rek_2021, title={Energy partitioning and spin--orbit effects in the photodissociation of higher chloroalkanes}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP01371H}, DOI={10.1039/d1cp01371h}, number={26}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Vinkl\'arek, Ivo S. and Suchan, Jiř\'i and Rakovsk\'y, Jozef and Moriov\'a, Kamila and Poterya, Viktoriya and Slav\'iček, Petr and F\'arn\'ik, Michal}, year={2021}, pages={14340--14351} }

@article{Weight_2021, title={<i>Ab initio</i> symmetric quasi-classical approach to investigate molecular Tully models}, volume={155}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0061934}, DOI={10.1063/5.0061934}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Weight, Braden M. and Mandal, Arkajit and Huo, Pengfei}, year={2021}, month=Aug }

@article{Wen_2021, title={Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution}, url={http://dx.doi.org/10.26434/chemrxiv-2021-z3jhf}, DOI={10.26434/chemrxiv-2021-z3jhf}, publisher={American Chemical Society (ACS)}, author={Wen, Jin and Mai, Sebastian and Gonzalez, Leticia}, year={2021}, month=Aug }

@article{Wernbacher_2021, title={The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(<scp>ii</scp>) water oxidation catalyst}, volume={23}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP02748D}, DOI={10.1039/d1cp02748d}, number={32}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Wernbacher, Anna M. and Gonz\'alez, Leticia}, year={2021}, pages={17724--17733} }

@article{Yong_2021, title={Ultrafast X-ray scattering offers a structural view of excited-state charge transfer}, volume={118}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.2021714118}, DOI={10.1073/pnas.2021714118}, number={19}, journal={Proceedings of the National Academy of Sciences}, publisher={National Academy of Sciences}, author={Yong, Haiwang and Xu, Xuan and Ruddock, Jennifer M. and Stankus, Brian and Carrascosa, Andr\'es Moreno and Zotev, Nikola and Bellshaw, Darren and Du, Wenpeng and Goff, Nathan and Chang, Yu and Boutet, S\'ebastien and Carbajo, Sergio and Koglin, Jason E. and Liang, Mengning and Robinson, Joseph S. and Kirrander, Adam and Minitti, Michael P. and Weber, Peter M.}, year={2021}, month=May }

@article{Zhang_2021, title={Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence}, volume={154}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0037878}, DOI={10.1063/5.0037878}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhang, Linyao and Shu, Yinan and Sun, Shaozeng and Truhlar, Donald G.}, year={2021}, month=Mar }

@article{Zobel_2021, title={Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(<scp>iii</scp>) complex II. Elucidating triplet-to-singlet excited-state dynamics}, volume={12}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/D1SC02149D}, DOI={10.1039/d1sc02149d}, number={32}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Zobel, J. Patrick and Knoll, Thomas and Gonz\'alez, Leticia}, year={2021}, pages={10791--10801} }

@article{Zobel_2021, title={Surface Hopping Dynamics on Vibronic Coupling Models}, volume={54}, ISSN={1520-4898}, url={http://dx.doi.org/10.1021/acs.accounts.1c00485}, DOI={10.1021/acs.accounts.1c00485}, number={20}, journal={Accounts of Chemical Research}, publisher={American Chemical Society (ACS)}, author={Zobel, J. Patrick and Heindl, Moritz and Plasser, Felix and Mai, Sebastian and Gonz\'alez, Leticia}, year={2021}, month=Sept, pages={3760--3771} }

@article{Avagliano_2022, title={Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics}, volume={380}, ISSN={1471-2962}, url={http://dx.doi.org/10.1098/rsta.2020.0381}, DOI={10.1098/rsta.2020.0381}, number={2223}, journal={Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences}, publisher={The Royal Society}, author={Avagliano, Davide and Lorini, Emilio and González, Leticia}, year={2022}, month=Mar }

@article{Banerjee_2022, title={Photoinduced bond oscillations in ironpentacarbonyl give delayed synchronous bursts of carbonmonoxide release}, volume={13}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-022-28997-z}, DOI={10.1038/s41467-022-28997-z}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Banerjee, Ambar and Coates, Michael R. and Kowalewski, Markus and Wikmark, Hampus and Jay, Raphael M. and Wernet, Philippe and Odelius, Michael}, year={2022}, month=Mar }

@article{Banerjee_2022, title={Spectroscopic Signature of Dynamical Instability of the Aqueous Complex in the Brown‐Ring Nitrate Test**}, volume={28}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.202200923}, DOI={10.1002/chem.202200923}, number={54}, journal={Chemistry -- A European Journal}, publisher={Wiley}, author={Banerjee, Ambar and Coates, Michael R. and Odelius, Michael}, year={2022}, month=Aug }

@article{Bertram_2022, title={Photochemistry of 2-thiooxazole: a plausible prebiotic precursor to RNA nucleotides}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D2CP03167A}, DOI={10.1039/d2cp03167a}, number={35}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Bertram, Lauren and Roberts, Samuel J. and Powner, Matthew W. and Szabla, Rafał}, year={2022}, pages={21406--21416} }

@article{Calio_2022, title={Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory}, volume={18}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.1c01048}, DOI={10.1021/acs.jctc.1c01048}, number={2}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Calio, Paul B. and Truhlar, Donald G. and Gagliardi, Laura}, year={2022}, month=Jan, pages={614\^a€“622} }

@article{Endo_2022, title={Post-Ionization Dynamics of the Polar Molecule OCS in Asymmetric Laser Fields}, volume={10}, ISSN={2296-2646}, url={http://dx.doi.org/10.3389/fchem.2022.859750}, DOI={10.3389/fchem.2022.859750}, journal={Frontiers in Chemistry}, publisher={Frontiers Media SA}, author={Endo, Tomoyuki and Ziems, Karl Michael and Richter, Martin and Fr\"obel, Friedrich G. and Hishikawa, Akiyoshi and Gr\"afe, Stefanie and L\'egar\'e, Fran\c{c}ois and Ibrahim, Heide}, year={2022}, month=Apr }

@article{Esposito_2021, title={Insights into the Ultrafast Dynamics of CH<sub>2</sub>OO and CH<sub>3</sub>CHOO Following Excitation to the Bright <sup>1</sup>ππ* State: The Role of Singlet and Triplet States}, volume={98}, ISSN={1751-1097}, url={http://dx.doi.org/10.1111/php.13560}, DOI={10.1111/php.13560}, number={4}, journal={Photochemistry and Photobiology}, publisher={Wiley}, author={Esposito, Vincent J. and Werba, Olivia and Bush, Sarah A. and Marchetti, Barbara and Karsili, Tolga N. V.}, year={2021}, month=Nov, pages={763--772} }

@article{Franc_s_Monerris_2022, title={Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus}, volume={13}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-022-32170-x}, DOI={10.1038/s41467-022-32170-x}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Franc\'es-Monerris, Antonio and Carmona-Garc\'ia, Javier and Trabelsi, Tarek and Saiz-Lopez, Alfonso and Lyons, James R. and Francisco, Joseph S. and Roca-Sanju\'an, Daniel}, year={2022}, month=July }

@article{Gabalski_2022, title={Transient vibration and product formation of photoexcited CS2 measured by time-resolved x-ray scattering}, volume={157}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0113079}, DOI={10.1063/5.0113079}, number={16}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gabalski, Ian and Sere, Malick and Acheson, Kyle and Allum, Felix and Boutet, Sébastien and Dixit, Gopal and Forbes, Ruaridh and Glownia, James M. and Goff, Nathan and Hegazy, Kareem and Howard, Andrew J. and Liang, Mengning and Minitti, Michael P. and Minns, Russell S. and Natan, Adi and Peard, Nolan and Rasmus, Weronika O. and Sension, Roseanne J. and Ware, Matthew R. and Weber, Peter M. and Werby, Nicholas and Wolf, Thomas J. A. and Kirrander, Adam and Bucksbaum, Philip H.}, year={2022}, month=Oct }

@article{Ghosh_2022, title={Substitution enables significant new decay channels for a non-canonical amino acid}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D2CP00465H}, DOI={10.1039/d2cp00465h}, number={29}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ghosh, Paulami and Nandy, Tonima and Singh, Prashant C. and Ghosh, Debashree}, year={2022}, pages={17695\^a€“17702} }

@article{Heindl_2022, title={Taming Disulfide Bonds with Laser Fields. Nonadiabatic Surface-Hopping Simulations in a Ruthenium Complex}, volume={13}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.1c04143}, DOI={10.1021/acs.jpclett.1c04143}, number={8}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Heindl, Moritz and Gonz\'alez, Leticia}, year={2022}, month=Feb, pages={1894--1900} }

@article{Kaufman_2022, title={Numerical calculations of multiphoton molecular absorption}, volume={106}, ISSN={2469-9934}, url={http://dx.doi.org/10.1103/PhysRevA.106.013111}, DOI={10.1103/physreva.106.013111}, number={1}, journal={Physical Review A}, publisher={American Physical Society (APS)}, author={Kaufman, Brian and Marquetand, Philipp and Weinacht, Thomas and Rozgonyi, Tamás}, year={2022}, month=July }

@article{Kilic_2022, title={Activity-Based Photosensitizers with Optimized Triplet State Characteristics Toward Cancer Cell Selective and Image Guided Photodynamic Therapy}, volume={5}, ISSN={2576-6422}, url={http://dx.doi.org/10.1021/acsabm.2c00202}, DOI={10.1021/acsabm.2c00202}, number={6}, journal={ACS Applied Bio Materials}, publisher={American Chemical Society (ACS)}, author={Kilic, Eda and Elmazoglu, Zubeyir and Almammadov, Toghrul and Kepil, Dilay and Etienne, Thibaud and Marion, Antoine and Gunbas, Gorkem and Kolemen, Safacan}, year={2022}, month=May, pages={2754\^a€“2767} }

@article{Marsili_2022, title={A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal}, volume={126}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.2c03783}, DOI={10.1021/acs.jpca.2c03783}, number={32}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Marsili, Emanuele and Prlj, Antonio and Curchod, Basile F. E.}, year={2022}, month=July, pages={5420\^a€“5433} }

@article{Matsubara_2022, title={Dynamic effects of the bridged structure on the quantum yield of the <i>cis</i> → <i>trans</i> photoisomerization of azobenzene}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D2CP02418G}, DOI={10.1039/d2cp02418g}, number={28}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Matsubara, Toshiaki}, year={2022}, pages={17303--17313} }

@article{Messerly_2022, title={Kinetic isotope effects for dissociative recombination of tritiated ketenyl ion (3HCCO+): A surface-hopping ab initio molecular dynamics study}, volume={1210}, ISSN={2210-271X}, url={http://dx.doi.org/10.1016/j.comptc.2022.113634}, DOI={10.1016/j.comptc.2022.113634}, journal={Computational and Theoretical Chemistry}, publisher={Elsevier BV}, author={Messerly, Richard A. and Gifford, Brendan J. and Holland, Troy M.}, year={2022}, month=Apr, pages={113634} }

@article{Nag_2022, title={Rapid Intersystem Crossing Induced by Ultrafast Excited-State Intramolecular Proton Transfer in 3-Mercaptopyran-4-one}, volume={126}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.2c04205}, DOI={10.1021/acs.jpca.2c04205}, number={37}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Nag, Probal and Bera, Anshuman and Vennapusa, Sivaranjana Reddy}, year={2022}, month=Sept, pages={6407\^a€“6415} }

@article{Nag_2022, title={Substitution-independent proton transfer in hydroxychromones}, volume={431}, ISSN={1010-6030}, url={http://dx.doi.org/10.1016/j.jphotochem.2022.114024}, DOI={10.1016/j.jphotochem.2022.114024}, journal={Journal of Photochemistry and Photobiology A: Chemistry}, publisher={Elsevier BV}, author={Nag, Probal and Vennapusa, Sivaranjana Reddy}, year={2022}, month=Oct, pages={114024} }

@article{Nag_2022, title={Unraveling the sub-100 fs ESIPT in 5-hydroxychromone using surface hopping simulations}, volume={427}, ISSN={1010-6030}, url={http://dx.doi.org/10.1016/j.jphotochem.2021.113767}, DOI={10.1016/j.jphotochem.2021.113767}, journal={Journal of Photochemistry and Photobiology A: Chemistry}, publisher={Elsevier BV}, author={Nag, Probal and Vennapusa, Sivaranjana Reddy}, year={2022}, month=May, pages={113767} }

@article{P_pai_2022, title={Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics}, volume={18}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.1c01184}, DOI={10.1021/acs.jctc.1c01184}, number={3}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={P\'apai, M\'aty\'as}, year={2022}, month=Feb, pages={1329--1339} }

@article{Ray_2022, title={Excited-state proton transfer in a 2-aminopyridine dimer: a surface hopping study}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D1CP05517H}, DOI={10.1039/d1cp05517h}, number={12}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ray, Jyotirmoy and Ramesh, Sai G}, year={2022}, pages={7274\^a€“7292} }

@article{Razmus_2022, title={Multichannel photodissociation dynamics in CS<sub>2</sub> studied by ultrafast electron diffraction}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D2CP01268E}, DOI={10.1039/d2cp01268e}, number={25}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Razmus, Weronika O. and Acheson, Kyle and Bucksbaum, Philip and Centurion, Martin and Champenois, Elio and Gabalski, Ian and Hoffman, Matthias C. and Howard, Andrew and Lin, Ming-Fu and Liu, Yusong and Nunes, Pedro and Saha, Sajib and Shen, Xiaozhe and Ware, Matthew and Warne, Emily M. and Weinacht, Thomas and Wilkin, Kyle and Yang, Jie and Wolf, Thomas J. A. and Kirrander, Adam and Minns, Russell S. and Forbes, Ruaridh}, year={2022}, pages={15416\^a€“15427} }

@article{Saiz_Lopez_2022, title={The Chemistry of Mercury in the Stratosphere}, volume={49}, ISSN={1944-8007}, url={http://dx.doi.org/10.1029/2022GL097953}, DOI={10.1029/2022gl097953}, number={12}, journal={Geophysical Research Letters}, publisher={American Geophysical Union (AGU)}, author={Saiz‐Lopez, Alfonso and Acu\~na, A. Ulises and Mahajan, Anoop S. and D\'avalos, Juan Z. and Feng, Wuhu and Roca‐Sanju\'an, Daniel and Carmona‐Garc\'ia, Javier and Cuevas, Carlos A. and Kinnison, Douglas E. and G\'omez Mart\'in, Juan Carlos and Francisco, Joseph S. and Plane, John M. C.}, year={2022}, month=June }

@article{Schnack_Petersen_2022, title={Azobenzene photoisomerization dynamics: Revealing the key degrees of freedom and the long timescale of the trans-to-cis process}, volume={428}, ISSN={1010-6030}, url={http://dx.doi.org/10.1016/j.jphotochem.2022.113869}, DOI={10.1016/j.jphotochem.2022.113869}, journal={Journal of Photochemistry and Photobiology A: Chemistry}, publisher={Elsevier BV}, author={Schnack-Petersen, Anna Kristina and P\'apai, M\'aty\'as and Møller, Klaus Braagaard}, year={2022}, month=June, pages={113869} }

@article{Schwinger_2022, title={Photoinduced B--Cl Bond Fission in Aldehyde-BCl<sub>3</sub> Complexes as a Mechanistic Scenario for C--H Bond Activation}, volume={144}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.2c06683}, DOI={10.1021/jacs.2c06683}, number={41}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Schwinger, Daniel P. and Peschel, Martin T. and Rigotti, Thomas and Kabaciński, Piotr and Knoll, Thomas and Thyrhaug, Erling and Cerullo, Giulio and Hauer, J\"urgen and de Vivie-Riedle, Regina and Bach, Thorsten}, year={2022}, month=Oct, pages={18927--18937} }

@article{Shu_2022, title={Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping}, volume={18}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.1c01080}, DOI={10.1021/acs.jctc.1c01080}, number={3}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shu, Yinan and Zhang, Linyao and Chen, Xiye and Sun, Shaozeng and Huang, Yudong and Truhlar, Donald G.}, year={2022}, month=Feb, pages={1320\^a€“1328} }

@article{Valverde_2022, title={Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water}, volume={2}, ISSN={2691-3704}, url={http://dx.doi.org/10.1021/jacsau.2c00250}, DOI={10.1021/jacsau.2c00250}, number={7}, journal={JACS Au}, publisher={American Chemical Society (ACS)}, author={Valverde, Danillo and Mai, Sebastian and Canuto, Sylvio and Borin, Antonio Carlos and Gonz\'alez, Leticia}, year={2022}, month=June, pages={1699--1711} }

@article{Vindel_Zandbergen_2022, title={Exact-Factorization-Based Surface Hopping for Multistate Dynamics}, volume={13}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.1c04132}, DOI={10.1021/acs.jpclett.1c04132}, number={7}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Vindel-Zandbergen, Patricia and Matsika, Spiridoula and Maitra, Neepa T.}, year={2022}, month=Feb, pages={1785\^a€“1790} }

@article{Wang_2022, title={Electronic Spectroscopy and Dissociation Dynamics of Vinyl-Substituted Criegee Intermediates: 2-Butenal Oxide and Comparison with Methyl Vinyl Ketone Oxide and Methacrolein Oxide Isomers}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.2c08025}, DOI={10.1021/acs.jpca.2c08025}, number={1}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Wang, Guanghan and Liu, Tianlin and Zou, Meijun and Sojdak, Christopher A. and Kozlowski, Marisa C. and Karsili, Tolga N. V. and Lester, Marsha I.}, year={2022}, month=Dec, pages={203\^a€“215} }

@article{Wang_2022, title={Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin--orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH<sub>3</sub>(A) leading to the NH(X<sup>3</sup>Σ<sup>−</sup>, a<sup>1</sup>Δ) + H<sub>2</sub> channel}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D2CP01271E}, DOI={10.1039/d2cp01271e}, number={24}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Wang, Yuchen and Guo, Hua and Yarkony, David R.}, year={2022}, pages={15060--15067} }

@article{Westermayr_2022, title={Deep learning study of tyrosine reveals that roaming can lead to photodamage}, volume={14}, ISSN={1755-4349}, url={http://dx.doi.org/10.1038/s41557-022-00950-z}, DOI={10.1038/s41557-022-00950-z}, number={8}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Westermayr, Julia and Gastegger, Michael and V\"or\"os, D\'ora and Panzenboeck, Lisa and Joerg, Florian and Gonz\'alez, Leticia and Marquetand, Philipp}, year={2022}, month=June, pages={914--919} }

@article{Zederkof_2022, title={Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations}, volume={144}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.2c04505}, DOI={10.1021/jacs.2c04505}, number={28}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Zederkof, Diana Bregenholt and Møller, Klaus B. and Nielsen, Martin M. and Haldrup, Kristoffer and Gonz\'alez, Leticia and Mai, Sebastian}, year={2022}, month=July, pages={12861--12873} }

@article{Acheson_2023, title={Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.2c01113}, DOI={10.1021/acs.jctc.2c01113}, number={10}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Acheson, Kyle and Kirrander, Adam}, year={2023}, month=May, pages={2721\^a€“2734} }

@article{Arnanz_2023, title={In silico investigation of the photoisomerization mechanism of push-push azoderivatives}, volume={219}, ISSN={0143-7208}, url={http://dx.doi.org/10.1016/j.dyepig.2023.111555}, DOI={10.1016/j.dyepig.2023.111555}, journal={Dyes and Pigments}, publisher={Elsevier BV}, author={Arnanz, Julia and Romeo-Gella, Fernando and Nogueira, Juan J. and Corral, Inés}, year={2023}, month=Nov, pages={111555} }

@article{Arpa_2023, title={A Proof‐of‐Principle Design for Through‐Space Transmission of Unidirectional Rotary Motion by Molecular Photogears**}, volume={30}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.202303191}, DOI={10.1002/chem.202303191}, number={2}, journal={Chemistry -- A European Journal}, publisher={Wiley}, author={Arpa, Enrique M. and Stafstr\"om, Sven and Durbeej, Bo}, year={2023}, month=Dec }

@article{Arpa_2023, title={In Silico Design of Dihydroazulene/Vinylheptafulvene Photoswitches for Solar‐Energy Storage Guided by an All‐Around Performance Descriptor**}, volume={3}, ISSN={2628-9725}, url={http://dx.doi.org/10.1002/cmtd.202200060}, DOI={10.1002/cmtd.202200060}, number={5}, journal={Chemistry--Methods}, publisher={Wiley}, author={Arpa, Enrique M. and Durbeej, Bo}, year={2023}, month=Feb }

@article{Bertram_2023, title={Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering}, volume={244}, ISSN={1364-5498}, url={http://dx.doi.org/10.1039/D2FD00176D}, DOI={10.1039/d2fd00176d}, journal={Faraday Discussions}, publisher={Royal Society of Chemistry (RSC)}, author={Bertram, Lauren and Weber, Peter M. and Kirrander, Adam}, year={2023}, pages={269--293} }

@article{Das_2023, title={Simulating Non‐Adiabatic Dynamics of Photoexcited Phenyl Azide: Investigating Electronic and Structural Relaxation en Route to the Formation of Phenyl Nitrene}, volume={30}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.202302178}, DOI={10.1002/chem.202302178}, number={7}, journal={Chemistry -- A European Journal}, publisher={Wiley}, author={Das, Sambit K. and Odelius, Michael and Banerjee, Ambar}, year={2023}, month=Dec }

@article{Das_2023, title={Control of excited state charge transfer dynamics of DMABN in deep eutectic solvent: Involvement of the partially twisted intermediate state}, volume={377}, ISSN={0167-7322}, url={http://dx.doi.org/10.1016/j.molliq.2023.121551}, DOI={10.1016/j.molliq.2023.121551}, journal={Journal of Molecular Liquids}, publisher={Elsevier BV}, author={Das, Anuradha and Bhattacharyya, Swarnendu and Rohwer, Egmont J. and Gazzetto, Michela and Cannizzo, Andrea and Rothlisberger, Ursula and Feurer, Thomas}, year={2023}, month=May, pages={121551} }

@article{Im_2023, title={Substituent-Induced Hyperconjugation: Origin of the Structural Effects on the Efficiency of Photochemical Ring Opening}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c05280}, DOI={10.1021/acs.jpca.3c05280}, number={44}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Im, Seongmin and Jung, YounJoon}, year={2023}, month=Oct, pages={9236\^a€“9243} }

@article{Jeong_2023, title={Ultrafast photoisomerization mechanism of azaborine revealed by nonadiabatic molecular dynamics simulations}, volume={25}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D3CP01169K}, DOI={10.1039/d3cp01169k}, number={26}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Jeong, Sangmin and Park, Eunji and Kim, Joonghan and Kim, Kyung Hwan}, year={2023}, pages={17230\^a€“17237} }

@article{Matsubara_2023, title={Dynamic Effects on the Ionization-Induced Reactions of Methyl Halides: Quantum Mechanical and Molecular Dynamics Studies}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c01669}, DOI={10.1021/acs.jpca.3c01669}, number={22}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Matsubara, Toshiaki}, year={2023}, month=May, pages={4801\^a€“4814} }

@article{Merritt_2023, title={Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.2c00968}, DOI={10.1021/acs.jctc.2c00968}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Merritt, Isabella C. D. and Jacquemin, Denis and Vacher, Morgane}, year={2023}, month=Mar, pages={1827\^a€“1842} }

@article{Monari_2023, title={Rationalizing the environment-dependent photophysical behavior of a DNA luminescent probe by classical and non-adiabatic molecular dynamics simulations}, volume={22}, ISSN={1474-9092}, url={http://dx.doi.org/10.1007/s43630-023-00431-3}, DOI={10.1007/s43630-023-00431-3}, number={9}, journal={Photochemical &amp; Photobiological Sciences}, publisher={Springer Science and Business Media LLC}, author={Monari, Antonio and Burger, Alain and Dumont, Elise}, year={2023}, month=May, pages={2081\^a€“2092} }

@article{Mu_2023, title={Identification of the Decay Pathway of Photoexcited Nucleobases}, volume={3}, ISSN={2765-8791}, url={http://dx.doi.org/10.34133/ultrafastscience.0015}, DOI={10.34133/ultrafastscience.0015}, journal={Ultrafast Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Mu, Xiangxu and Zhang, Ming and Feng, Jiechao and Yang, Hanwei and Medvedev, Nikita and Liu, Xinyang and Yang, Leyi and Wu, Zhenxiang and Xu, Haitan and Li, Zheng}, year={2023}, month=Jan }

@article{Nag_2023, title={Ultrafast ESIPT dynamics of 4-methyl-2,6-diformylphenol}, volume={7}, ISSN={2667-0224}, url={http://dx.doi.org/10.1016/j.chphi.2023.100301}, DOI={10.1016/j.chphi.2023.100301}, journal={Chemical Physics Impact}, publisher={Elsevier BV}, author={Nag, Probal and Vennapusa, Sivaranjana Reddy}, year={2023}, month=Dec, pages={100301} }

@article{Nag_2023, title={Understanding the photodynamics of 3-hydroxypyran-4-one using surface hopping simulations}, volume={438}, ISSN={1010-6030}, url={http://dx.doi.org/10.1016/j.jphotochem.2023.114538}, DOI={10.1016/j.jphotochem.2023.114538}, journal={Journal of Photochemistry and Photobiology A: Chemistry}, publisher={Elsevier BV}, author={Nag, Probal and Bera, Anshuman and Anand, Neethu and Kanaparthi, Ravi Kumar and Vennapusa, Sivaranjana Reddy}, year={2023}, month=Apr, pages={114538} }

@article{Nag_2024, title={Five-membered vs. six-membered ESIPT in 3,5-dihydroxychromone}, volume={448}, ISSN={1010-6030}, url={http://dx.doi.org/10.1016/j.jphotochem.2023.115353}, DOI={10.1016/j.jphotochem.2023.115353}, journal={Journal of Photochemistry and Photobiology A: Chemistry}, publisher={Elsevier BV}, author={Nag, Probal and Vennapusa, Sivaranjana Reddy}, year={2024}, month=Feb, pages={115353} }

@article{P_pai_2023, title={Ultrafast
                    <sup>3</sup>
                    MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(
                    <scp>ii</scp>
                    )--carbene sensitiser resolved}, volume={11}, ISSN={2050-7496}, url={http://dx.doi.org/10.1039/D3TA05985E}, DOI={10.1039/d3ta05985e}, number={47}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={P\'apai, M\'aty\'as and Rozgonyi, Tam\'as and Vank\'o, Gy\"orgy}, year={2023}, pages={25955--25962} }

@article{Polonius_2023, title={LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.3c00805}, DOI={10.1021/acs.jctc.3c00805}, number={20}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Polonius, Severin and Zhuravel, Oleksandra and Bachmair, Brigitta and Mai, Sebastian}, year={2023}, month=Oct, pages={7171\^a€“7186} }

@article{Prlj_2023, title={Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c02333}, DOI={10.1021/acs.jpca.3c02333}, number={35}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Prlj, Antonio and Hollas, Daniel and Curchod, Basile F. E.}, year={2023}, month=Aug, pages={7400\^a€“7409} }

@article{Reiner_2023, title={Nonadiabatic Forward Flux Sampling for Excited-State Rare Events}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.2c01088}, DOI={10.1021/acs.jctc.2c01088}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Reiner, Madlen Maria and Bachmair, Brigitta and Tiefenbacher, Maximilian Xaver and Mai, Sebastian and Gonz\'alez, Leticia and Marquetand, Philipp and Dellago, Christoph}, year={2023}, month=Mar, pages={1657--1671} }

@article{Rozgonyi_2023, title={Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics}, volume={6}, ISSN={2399-3669}, url={http://dx.doi.org/10.1038/s42004-022-00796-z}, DOI={10.1038/s42004-022-00796-z}, number={1}, journal={Communications Chemistry}, publisher={Springer Science and Business Media LLC}, author={Rozgonyi, Tam\'as and Vank\'o, Gy\"orgy and P\'apai, M\'aty\'as}, year={2023}, month=Jan }

@article{Mart_n_Santa_Dar_a_2024, title={Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs}, volume={26}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D3CP03656A}, DOI={10.1039/d3cp03656a}, number={1}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Mart\'in Santa Dar\'ia, Alberto and Gonz\'alez-S\'anchez, Lola and G\'omez, Sandra}, year={2024}, pages={174--184} }

@article{Schnack_Petersen_2023, title={A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation}, volume={10}, ISSN={2329-7778}, url={http://dx.doi.org/10.1063/4.0000183}, DOI={10.1063/4.0000183}, number={3}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Schnack-Petersen, Anna Kristina and P\'apai, M\'aty\'as and Coriani, Sonia and Møller, Klaus Braagaard}, year={2023}, month=May }

@article{Shu_2023, title={New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.2c01173}, DOI={10.1021/acs.jctc.2c01173}, number={9}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shu, Yinan and Zhang, Linyao and Wu, Dihua and Chen, Xiye and Sun, Shaozeng and Truhlar, Donald G.}, year={2023}, month=Apr, pages={2419\^a€“2429} }

@article{Soydan_2023, title={Tetraphenyl-1,4-dioxin and Tetraphenyl-pyrane-4-one: Old Molecules, New Insights}, volume={8}, ISSN={2470-1343}, url={http://dx.doi.org/10.1021/acsomega.3c01226}, DOI={10.1021/acsomega.3c01226}, number={22}, journal={ACS Omega}, publisher={American Chemical Society (ACS)}, author={Soydan, Medine and Okyar, Burcu and Zorlu, Yunus and Marion, Antoine and \"Oz\c{c}ubuk\c{c}u, Salih}, year={2023}, month=May, pages={19656--19662} }

@article{_rut_2023, title={Vibrational Coherences of the Photoinduced Mixed-Valent Creutz--Taube Ion Revealed by Excited State Dynamics}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c04415}, DOI={10.1021/acs.jpca.3c04415}, number={47}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Šrut, Adam and Krewald, Vera}, year={2023}, month=Oct, pages={9911--9920} }

@article{_rut_2022, title={Nonadiabatic excited-state dynamics of ReCl(CO)<sub>3</sub>(bpy) in two different solvents}, volume={24}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D2CP02981B}, DOI={10.1039/d2cp02981b}, number={42}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Šrut, Adam and Mai, Sebastian and Sazanovich, Igor V. and Heyda, Jan and Vlček, Anton\'in and Gonz\'alez, Leticia and Z\'ališ, Stanislav}, year={2022}, pages={25864--25877} }

@article{_rut_2023, title={The Marcus dimension: identifying the nuclear coordinate for electron transfer from
                    <i>ab initio</i>
                    calculations}, volume={14}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/D3SC01402A}, DOI={10.1039/d3sc01402a}, number={34}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Šrut, Adam and Lear, Benjamin J. and Krewald, Vera}, year={2023}, pages={9213--9225} }

@article{Trabelsi_2023, title={Excited states and photodissociation mechanism of HMgNC and HMgCN}, volume={672}, ISSN={1432-0746}, url={http://dx.doi.org/10.1051/0004-6361/202245639}, DOI={10.1051/0004-6361/202245639}, journal={Astronomy &amp; Astrophysics}, publisher={EDP Sciences}, author={Trabelsi, T. and Sghaier, O. and Ferjani, H. and Francisco, J. S.}, year={2023}, month=Apr, pages={A79} }

@article{Tro__2023, title={Excited-State Dynamics during Primary C--I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c01414}, DOI={10.1021/acs.jpca.3c01414}, number={18}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Tro\ss{}, Jan and Carter-Fenk, Kevin and Cole-Filipiak, Neil C. and Schrader, Paul and Word, Mi’Kayla and McCaslin, Laura M. and Head-Gordon, Martin and Ramasesha, Krupa}, year={2023}, month=Apr, pages={4103--4114} }

@article{Tsuru_2023, title={Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.2c01129}, DOI={10.1021/acs.jctc.2c01129}, number={8}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Tsuru, Shota and Sharma, Bikramjit and Marx, Dominik and H\"attig, Christof}, year={2023}, month=Mar, pages={2291--2303} }

@article{V_r_s_2023, title={Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of <i>ortho</i>-Nitrobenzaldehyde}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c02899}, DOI={10.1021/acs.jpca.3c02899}, number={28}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={V\"or\"os, D\'ora and Mai, Sebastian}, year={2023}, month=July, pages={5872--5886} }

@article{Wada_2023, title={Ab initio molecular dynamics study of intersystem crossing dynamics for <scp>MH<sub>2</sub></scp> (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces}, volume={45}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.27271}, DOI={10.1002/jcc.27271}, number={9}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Wada, Satoi and Tsutsumi, Takuro and Saita, Kenichiro and Taketsugu, Tetsuya}, year={2023}, month=Nov, pages={552--562} }

@article{Wen_2023, title={Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c05841}, DOI={10.1021/acs.jpca.3c05841}, number={45}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Wen, Jin and Mai, Sebastian and Gonz\'alez, Leticia}, year={2023}, month=Nov, pages={9520--9529} }

@article{Xie_2023, title={The impact of the chalcogen-substitution element and initial spectroscopic state on excited-state relaxation pathways in nucleobase photosensitizers: a combination of static and dynamic studies}, volume={25}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D3CP03730D}, DOI={10.1039/d3cp03730d}, number={40}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Xie, Min and Ren, Shuang-xiao and Hu, Die and Zhong, Ji-meng and Luo, Jie and Tan, Yin and Li, Yan-ping and Si, Li-ping and Cao, Jun}, year={2023}, pages={27756\^a€“27765} }

@article{Xu_2023, title={Ultrafast Photocontrolled Rotation in a Molecular Motor Investigated by Machine Learning-Based Nonadiabatic Dynamics Simulations}, volume={127}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.3c01036}, DOI={10.1021/acs.jpca.3c01036}, number={37}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Xu, Haoyang and Zhang, Boyuan and Tao, Yuanda and Xu, Weijia and Hu, Bo and Yan, Feng and Wen, Jin}, year={2023}, month=Sept, pages={7682\^a€“7693} }

@article{Zhao_2023, title={Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.2c01260}, DOI={10.1021/acs.jctc.2c01260}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Zhao, Xiaorui and Shu, Yinan and Zhang, Linyao and Xu, Xuefei and Truhlar, Donald G.}, year={2023}, month=Mar, pages={1672\^a€“1685} }

@article{Zhao_2023, title={Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation}, volume={19}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.3c00813}, DOI={10.1021/acs.jctc.3c00813}, number={19}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Zhao, Xiaorui and Merritt, Isabella C. D. and Lei, Ruiqing and Shu, Yinan and Jacquemin, Denis and Zhang, Linyao and Xu, Xuefei and Vacher, Morgane and Truhlar, Donald G.}, year={2023}, month=Sept, pages={6577\^a€“6588} }

@article{Zhou_2023, title={Ultrafast formation dynamics of D3+ from the light-driven bimolecular reaction of the D2--D2 dimer}, volume={15}, ISSN={1755-4349}, url={http://dx.doi.org/10.1038/s41557-023-01230-0}, DOI={10.1038/s41557-023-01230-0}, number={9}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Zhou, Lianrong and Ni, Hongcheng and Jiang, Zhejun and Qiang, Junjie and Jiang, Wenyu and Zhang, Wenbin and Lu, Peifen and Wen, Jin and Lin, Kang and Zhu, Meifang and D\"orner, Reinhard and Wu, Jian}, year={2023}, month=June, pages={1229--1235} }

@article{Zobel_2023, title={Photodynamics of the Molecular Ruby [Cr(ddpd)2]3+}, volume={28}, ISSN={1420-3049}, url={http://dx.doi.org/10.3390/molecules28041668}, DOI={10.3390/molecules28041668}, number={4}, journal={Molecules}, publisher={MDPI AG}, author={Zobel, J. Patrick and Radatz, Hanna and González, Leticia}, year={2023}, month=Feb, pages={1668} }

@article{Ariyageadsakul_2024, title={Dynamics of FHCl Including Two Bidirectional Dissociation Channels: Comparative Study Using Quantum Nuclear Wavepackets and Semiclassical Trajectory Surface Hopping}, volume={128}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c04346}, DOI={10.1021/acs.jpca.4c04346}, number={40}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Ariyageadsakul, Pinit and Baeck, Kyoung Koo}, year={2024}, month=Sept, pages={8659\^a€“8671} }

@article{Arpa_2024, title={Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?}, volume={26}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D4CP00777H}, DOI={10.1039/d4cp00777h}, number={15}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Arpa, Enrique M. and Stafstr\"om, Sven and Durbeej, Bo}, year={2024}, pages={11295--11305} }

@article{Avanessian_2024, title={Floquet-Engineered Photodissociation Simulated Using Coupled Potential Energy and Dipole Matrices}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.4c02312}, DOI={10.1021/acs.jpclett.4c02312}, number={39}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Avanessian, Chris and Wang, Yuchen and Yarkony, David R.}, year={2024}, month=Sept, pages={9905\^a€“9911} }

@inbook{Bokareva_2024, title={Quantum Dynamics of Photoactive Transition Metal Complexes. A Case Study of Model Reduction}, ISBN={9780128232569}, url={http://dx.doi.org/10.1016/B978-0-12-821978-2.00142-2}, DOI={10.1016/b978-0-12-821978-2.00142-2}, booktitle={Comprehensive Computational Chemistry}, publisher={Elsevier}, author={Bokareva, Olga S. and K\"uhn, Oliver}, year={2024}, pages={385--393} }

@article{Borne_2024, title={Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane}, volume={16}, ISSN={1755-4349}, url={http://dx.doi.org/10.1038/s41557-023-01420-w}, DOI={10.1038/s41557-023-01420-w}, number={4}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Borne, Kurtis D. and Cooper, Joseph C. and Ashfold, Michael N. R. and Bachmann, Julien and Bhattacharyya, Surjendu and Boll, Rebecca and Bonanomi, Matteo and Bosch, Michael and Callegari, Carlo and Centurion, Martin and Coreno, Marcello and Curchod, Basile F. E. and Danailov, Miltcho B. and Demidovich, Alexander and Di Fraia, Michele and Erk, Benjamin and Faccial\`a, Davide and Feifel, Raimund and Forbes, Ruaridh J. G. and Hansen, Christopher S. and Holland, David M. P. and Ingle, Rebecca A. and Lindh, Roland and Ma, Lingyu and McGhee, Henry G. and Muvva, Sri Bhavya and Nunes, Joao Pedro Figueira and Odate, Asami and Pathak, Shashank and Plekan, Oksana and Prince, Kevin C. and Rebernik, Primoz and Rouz\'ee, Arnaud and Rudenko, Artem and Simoncig, Alberto and Squibb, Richard J. and Venkatachalam, Anbu Selvam and Vozzi, Caterina and Weber, Peter M. and Kirrander, Adam and Rolles, Daniel}, year={2024}, month=Feb, pages={499--505} }

@article{Cho_2024, title={Suppression of Dexter transfer by covalent encapsulation for efficient matrix-free narrowband deep blue hyperfluorescent OLEDs}, volume={23}, ISSN={1476-4660}, url={http://dx.doi.org/10.1038/s41563-024-01812-4}, DOI={10.1038/s41563-024-01812-4}, number={4}, journal={Nature Materials}, publisher={Springer Science and Business Media LLC}, author={Cho, Hwan-Hee and Congrave, Daniel G. and Gillett, Alexander J. and Montanaro, Stephanie and Francis, Haydn E. and Riesgo-Gonzalez, V\'ictor and Ye, Junzhi and Chowdury, Rituparno and Zeng, Weixuan and Etherington, Marc K. and Royakkers, Jeroen and Millington, Oliver and Bond, Andrew D. and Plasser, Felix and Frost, Jarvist M. and Grey, Clare P. and Rao, Akshay and Friend, Richard H. and Greenham, Neil C. and Bronstein, Hugo}, year={2024}, month=Mar, pages={519--526} }

@article{Mart_n_Santa_Dar_a_2024, title={Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction}, volume={160}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0197895}, DOI={10.1063/5.0197895}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mart\'in Santa Dar\'ia, Alberto and Hern\'andez-Rodr\'iguez, Javier and Ibele, Lea M. and G\'omez, Sandra}, year={2024}, month=Mar }

@article{Feng_2024, title={Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity}, volume={16}, ISSN={1755-4349}, url={http://dx.doi.org/10.1038/s41557-023-01410-y}, DOI={10.1038/s41557-023-01410-y}, number={4}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Feng, Zhitao and Guo, Wentao and Kong, Wang-Yeuk and Chen, Dongjie and Wang, Shunyang and Tantillo, Dean J.}, year={2024}, month=Jan, pages={615\^a€“623} }

@article{Figueira_Nunes_2024, title={Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction}, volume={146}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.3c13046}, DOI={10.1021/jacs.3c13046}, number={6}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Figueira Nunes, Joao Pedro and Ibele, Lea Maria and Pathak, Shashank and Attar, Andrew R. and Bhattacharyya, Surjendu and Boll, Rebecca and Borne, Kurtis and Centurion, Martin and Erk, Benjamin and Lin, Ming-Fu and Forbes, Ruaridh J. G. and Goff, Nathan and Hansen, Christopher S. and Hoffmann, Matthias and Holland, David M. P. and Ingle, Rebecca A. and Luo, Duan and Muvva, Sri Bhavya and Reid, Alexander H. and Rouz\'ee, Arnaud and Rudenko, Artem and Saha, Sajib Kumar and Shen, Xiaozhe and Venkatachalam, Anbu Selvam and Wang, Xijie and Ware, Matt R. and Weathersby, Stephen P. and Wilkin, Kyle and Wolf, Thomas J. A. and Xiong, Yanwei and Yang, Jie and Ashfold, Michael N. R. and Rolles, Daniel and Curchod, Basile F. E.}, year={2024}, month=Feb, pages={4134--4143} }

@article{Franz_2024, title={Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.4c00548}, DOI={10.1021/jacs.4c00548}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Franz, Julia and Oelschlegel, Manuel and Zobel, J. Patrick and Hua, Shao-An and Borter, Jan-Hendrik and Schmid, Lucius and Morselli, Giacomo and Wenger, Oliver S. and Schwarzer, Dirk and Meyer, Franc and González, Leticia}, year={2024}, month=Apr }

@article{Fushitani_2024, title={State-selective dissociative double ionization of CH3I and CH2I2 via I 4d core-hole states studied by multi-electron\^a€“ion coincidence spectroscopy}, volume={160}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0204769}, DOI={10.1063/5.0204769}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fushitani, Mizuho and Hikosaka, Yasumasa and Tashiro, Motomichi and Hishikawa, Akiyoshi}, year={2024}, month=May }

@article{Gallmetzer_2024, title={Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method}, volume={129}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.4c06924}, DOI={10.1021/acs.jpcb.4c06924}, number={1}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Gallmetzer, Hans Georg and Sangiogo Gil, Eduarda and Gonz\'alez, Leticia}, year={2024}, month=Dec, pages={385--397} }

@article{Hennefarth_2024, title={Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory}, volume={20}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.4c01061}, DOI={10.1021/acs.jctc.4c01061}, number={20}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Hennefarth, Matthew R. and Truhlar, Donald G. and Gagliardi, Laura}, year={2024}, month=Oct, pages={8741\^a€“8748} }

@article{Hern_ndez_Rodr_guez_2024, title={Role of Dark States and Stokes Shift Simulations for Tetraphenylpyrazine Compared to Other Donor‐Acceptor Photosensitizers}, volume={25}, ISSN={1439-7641}, url={http://dx.doi.org/10.1002/cphc.202400563}, DOI={10.1002/cphc.202400563}, number={23}, journal={ChemPhysChem}, publisher={Wiley}, author={Hern\'andez‐Rodr\'iguez, Javier and Dar\'ia, Alberto Mart\'in Santa and Alquegui, Marina Soledad and Gonz\'alez‐S\'anchez, Lola and G\'omez, Sandra}, year={2024}, month=Oct }

@article{Hutton_2024, title={Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone}, volume={160}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0203667}, DOI={10.1063/5.0203667}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hutton, Lewis and Moreno Carrascosa, Andrés and Prentice, Andrew W. and Simmermacher, Mats and Runeson, Johan E. and Paterson, Martin J. and Kirrander, Adam}, year={2024}, month=May }

@article{Karak_2024, title={Reverse Intersystem Crossing Dynamics in Vibronically Modulated Inverted Singlet--Triplet Gap System: A Wigner Phase Space Study}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.4c01437}, DOI={10.1021/acs.jpclett.4c01437}, number={30}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Karak, Pijush and Manna, Pradipta and Banerjee, Ambar and Ruud, Kenneth and Chakrabarti, Swapan}, year={2024}, month=July, pages={7603--7609} }

@article{Pradeep_Kumar_2024, title={Photophysics of Nitro-Substituted Unnatural Nucleic Acid Base}, volume={128}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c03948}, DOI={10.1021/acs.jpca.4c03948}, number={44}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pradeep Kumar, Adithya Krishnan and Santra, Supriyo and Ghosh, Debashree}, year={2024}, month=Oct, pages={9551\^a€“9558} }

@article{Li_2024, title={Unifying O(3) equivariant neural networks design with tensor-network formalism}, volume={5}, ISSN={2632-2153}, url={http://dx.doi.org/10.1088/2632-2153/ad4a04}, DOI={10.1088/2632-2153/ad4a04}, number={2}, journal={Machine Learning: Science and Technology}, publisher={IOP Publishing}, author={Li, Zimu and Pengmei, Zihan and Zheng, Han and Thiede, Erik and Liu, Junyu and Kondor, Risi}, year={2024}, month=May, pages={025044} }

@article{Lognon_2024, title={Effect of Microhydration in Tuning the Photophysical Behavior of a Luminescent DNA Probe Revealed by Non‐Adiabatic Dynamics}, volume={8}, ISSN={2367-0932}, url={http://dx.doi.org/10.1002/cptc.202400078}, DOI={10.1002/cptc.202400078}, number={9}, journal={ChemPhotoChem}, publisher={Wiley}, author={Lognon, Elise and Burger, Alain and Dumont, Elise and Monari, Antonio}, year={2024}, month=May }

@article{L_pez_Pacios_2024, title={Computational Characterization of the DAD Photoisomerization: Functionalization, Protonation, and Solvation Effects}, volume={128}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.4c05179}, DOI={10.1021/acs.jpcb.4c05179}, number={47}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={L\'opez-Pacios, Luc\'ia and Nogueira, Juan J. and Mart\'inez-Fern\'andez, Lara}, year={2024}, month=Nov, pages={11587--11596} }

@article{Mannouch_2024, title={Quantum Quality with Classical Cost: <i>Ab Initio</i> Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.4c00535}, DOI={10.1021/acs.jpclett.4c00535}, number={22}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Mannouch, Jonathan R. and Kelly, Aaron}, year={2024}, month=May, pages={5814\^a€“5823} }

@article{Matsubara_2024, title={Theoretical Insights into a Novel Ion--Ion Reaction of Methane in the Initial Stages of Hydrocarbon Growth in Space}, volume={8}, ISSN={2472-3452}, url={http://dx.doi.org/10.1021/acsearthspacechem.4c00242}, DOI={10.1021/acsearthspacechem.4c00242}, number={12}, journal={ACS Earth and Space Chemistry}, publisher={American Chemical Society (ACS)}, author={Matsubara, Toshiaki}, year={2024}, month=Dec, pages={2557--2573} }

@article{Matsubara_2024, title={A model of ionization-induced reactions in CH4/N2 clusters in Titan\^a€™s atmosphere: theoretical insights into mono- and divalent states}, volume={97}, ISSN={1348-0634}, url={http://dx.doi.org/10.1093/bulcsj/uoae047}, DOI={10.1093/bulcsj/uoae047}, number={5}, journal={Bulletin of the Chemical Society of Japan}, publisher={Oxford University Press (OUP)}, author={Matsubara, Toshiaki}, year={2024}, month=Apr }

@article{Mausenberger_2024, title={S
                    <scp>pai</scp>
                    NN: equivariant message passing for excited-state nonadiabatic molecular dynamics}, volume={15}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/D4SC04164J}, DOI={10.1039/d4sc04164j}, number={38}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Mausenberger, Sascha and M\"uller, Carolin and Tkatchenko, Alexandre and Marquetand, Philipp and Gonz\'alez, Leticia and Westermayr, Julia}, year={2024}, pages={15880--15890} }

@article{D_az_Mir_n_2024, title={Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors}, volume={20}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.4c01263}, DOI={10.1021/acs.jctc.4c01263}, number={23}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={D\'iaz Mir\'on, Gonzalo and Lien-Medrano, Carlos R. and Banerjee, Debarshi and Monti, Marta and Aradi, B\'alint and Sentef, Michael A. and Niehaus, Thomas A. and Hassanali, Ali}, year={2024}, month=Nov, pages={10602--10614} }

@article{Nag_2024, title={Five-membered vs. six-membered ESIPT in 3,5-dihydroxychromone}, volume={448}, ISSN={1010-6030}, url={http://dx.doi.org/10.1016/j.jphotochem.2023.115353}, DOI={10.1016/j.jphotochem.2023.115353}, journal={Journal of Photochemistry and Photobiology A: Chemistry}, publisher={Elsevier BV}, author={Nag, Probal and Vennapusa, Sivaranjana Reddy}, year={2024}, month=Feb, pages={115353} }

@article{Pandey_2024, title={Stepwise Excited-State Intramolecular Double Proton Transfer in 1,8-Dihydroxynaphthalene-2,7-dicarbaldehyde}, volume={128}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c02219}, DOI={10.1021/acs.jpca.4c02219}, number={28}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Pandey, Diksha and Vennapusa, Sivaranjana Reddy}, year={2024}, month=July, pages={5533\^a€“5540} }

@article{Pant_2024, title={Universal Measure for the Impact of Adiabaticity on Quantum Transitions}, volume={132}, ISSN={1079-7114}, url={http://dx.doi.org/10.1103/PhysRevLett.132.126903}, DOI={10.1103/physrevlett.132.126903}, number={12}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Pant, R. and Verma, P. K. and Rangi, C. and Mondal, E. and Bhati, M. and Srinivasan, V. and W\"uster, S.}, year={2024}, month=Mar }

@article{Papineau_2024, title={Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.3c03014}, DOI={10.1021/acs.jpclett.3c03014}, number={2}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Papineau, Thomas V. and Jacquemin, Denis and Vacher, Morgane}, year={2024}, month=Jan, pages={636\^a€“643} }

@article{Pengmei_2024, title={Beyond MD17: the reactive xxMD dataset}, volume={11}, ISSN={2052-4463}, url={http://dx.doi.org/10.1038/s41597-024-03019-3}, DOI={10.1038/s41597-024-03019-3}, number={1}, journal={Scientific Data}, publisher={Springer Science and Business Media LLC}, author={Pengmei, Zihan and Liu, Junyu and Shu, Yinan}, year={2024}, month=Feb }

@article{Peschel_2024, title={Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent}, volume={26}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D4CP02492C}, DOI={10.1039/d4cp02492c}, number={35}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Peschel, Martin T. and Kussmann, J\"org and Ochsenfeld, Christian and de Vivie-Riedle, Regina}, year={2024}, pages={23256--23263} }

@article{Pietruschka_2024, title={From Lithium and Sodium Superoxides to Singlet‐Oxygen -- Insights into the Mechanism of Dissociation Using SHARC‐MD}, volume={25}, ISSN={1439-7641}, url={http://dx.doi.org/10.1002/cphc.202400216}, DOI={10.1002/cphc.202400216}, number={23}, journal={ChemPhysChem}, publisher={Wiley}, author={Pietruschka, Dennis S. and Zaichenko, Aleksandr and Richter, Martin and Gr\"afe, Stefanie and Mollenhauer, Doreen}, year={2024}, month=Nov }

@article{Polonius_2024, title={Resolving Photoinduced Femtosecond Three-Dimensional Solute--Solvent Dynamics through Surface Hopping Simulations}, volume={20}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.4c00169}, DOI={10.1021/acs.jctc.4c00169}, number={11}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Polonius, Severin and Lehrner, David and Gonz\'alez, Leticia and Mai, Sebastian}, year={2024}, month=May, pages={4738--4750} }

@article{Sami_2024, title={Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.4c00587}, DOI={10.1021/acs.jpclett.4c00587}, number={26}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Sami, Selim and LaCour, R. Allen and Heindel, Joseph P. and Head-Gordon, Teresa}, year={2024}, month=June, pages={6712\^a€“6721} }

@article{Severino_2024, title={Attosecond core-level absorption spectroscopy reveals the electronic and nuclear dynamics of molecular ring opening}, volume={18}, ISSN={1749-4893}, url={http://dx.doi.org/10.1038/s41566-024-01436-9}, DOI={10.1038/s41566-024-01436-9}, number={7}, journal={Nature Photonics}, publisher={Springer Science and Business Media LLC}, author={Severino, S. and Ziems, K. M. and Reduzzi, M. and Summers, A. and Sun, H.-W. and Chien, Y.-H. and Gr\"afe, S. and Biegert, J.}, year={2024}, month=Apr, pages={731--737} }

@article{Shu_2024, title={Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients}, volume={20}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.4c00424}, DOI={10.1021/acs.jctc.4c00424}, number={11}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shu, Yinan and Truhlar, Donald G.}, year={2024}, month=May, pages={4396\^a€“4426} }

@article{Sun_2024, title={Light-Induced Ring-to-Chain Transformations of Elemental Sulfur: Nonadiabatic Dynamics Simulations}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.4c02475}, DOI={10.1021/acs.jpclett.4c02475}, number={39}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Sun, Qi and Br\'edas, Jean-Luc and Coropceanu, Veaceslav}, year={2024}, month=Sept, pages={9920--9925} }

@article{Tran_2024, title={Simulating Attochemistry: Which Dynamics Method to Use?}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.4c00106}, DOI={10.1021/acs.jpclett.4c00106}, number={13}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Tran, Thierry and Fert\'e, Anthony and Vacher, Morgane}, year={2024}, month=Mar, pages={3646--3652} }

@article{Ulukan_2024, title={Intersystem crossing in a dibenzofuran-based room temperature phosphorescent luminophore investigated by non-adiabatic dynamics}, volume={26}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D4CP02474E}, DOI={10.1039/d4cp02474e}, number={33}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ulukan, Pelin and Lognon, Elise and Catak, Saron and Monari, Antonio}, year={2024}, pages={22261\^a€“22268} }

@article{Valverde_2024, title={Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet--Triplet Gap Molecules}, volume={16}, ISSN={1944-8252}, url={http://dx.doi.org/10.1021/acsami.4c04347}, DOI={10.1021/acsami.4c04347}, number={49}, journal={ACS Applied Materials &amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Valverde, Danillo and Ser, Cher Tian and Ricci, Gaetano and Jorner, Kjell and Pollice, Robert and Aspuru-Guzik, Al\'an and Olivier, Yoann}, year={2024}, month=May, pages={66991--67001} }

@article{Valverde_2024, title={Excited state relaxation mechanisms of paracetamol and acetanilide}, volume={46}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.27521}, DOI={10.1002/jcc.27521}, number={1}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Valverde, Danillo and Beal, Roiney and Gonçalves, Paulo Fernando Bruno and Borin, Antonio Carlos}, year={2024}, month=Nov }

@article{Xu_2024, title={Determining Excited-State Absorption Properties of a Quinoid Flavin by Polarization-Resolved Transient Spectroscopy}, volume={128}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c01260}, DOI={10.1021/acs.jpca.4c01260}, number={19}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Xu, Yi and Peschel, Martin T. and J\"anchen, Miriam and Foja, Richard and Storch, Golo and Thyrhaug, Erling and de Vivie-Riedle, Regina and Hauer, J\"urgen}, year={2024}, month=May, pages={3830--3839} }

@article{Yang_2024, title={Ultrafast hydrogen production in boron/oxygen-codoped graphitic carbon nitride revealed by nonadiabatic dynamics simulations}, volume={26}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D4CP01085J}, DOI={10.1039/d4cp01085j}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Yang, Huijuan and Wu, Rongliang and Li, Wei and Wen, Jin}, year={2024}, pages={14205\^a€“14215} }

@article{Zhou_2024, title={Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of <i>trans</i>-3,4-Dimethyl-1,2-dioxetane}, volume={15}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.3c03578}, DOI={10.1021/acs.jpclett.3c03578}, number={7}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Zhou, Jian-Ge and Shu, Yinan and Wang, Yuchen and Leszczynski, Jerzy and Prezhdo, Oleg}, year={2024}, month=Feb, pages={1846\^a€“1855} }

@article{Zhou__2024, title={Core-level spectroscopy of the photodissociation process of BrCN molecule}, volume={33}, ISSN={2058-3834}, url={http://dx.doi.org/10.1088/1674-1056/ad0cc9}, DOI={10.1088/1674-1056/ad0cc9}, number={1}, journal={Chinese Physics B}, publisher={IOP Publishing}, author={Zhou 周, Kun 坤 and Wang 王, Han 涵}, year={2024}, month=Jan, pages={018702} }

@article{Avanessian_2025, title={Intersystem crossing in the molecular channel of ammonia photodissociation manipulated by an external laser field}, volume={163}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0284970}, DOI={10.1063/5.0284970}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Avanessian, Chris}, year={2025}, month=Aug }

@article{Bachmair_2025, title={Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H<sub>2</sub> pathway}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D4CP04834B}, DOI={10.1039/d4cp04834b}, number={16}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Bachmair, Brigitta and Dietschreit, Johannes C. B. and Gonz\'alez, Leticia}, year={2025}, pages={8212--8220} }

@article{Banerjee_2025, title={Crystallization of L‐Cysteine in Heavy Water Induces Intrinsic Fluorescence}, volume={64}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.202505331}, DOI={10.1002/anie.202505331}, number={29}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Banerjee, Debarshi and Chibh, Sonika and Tiwari, Om Shanker and Mir\'on, Gonzalo D\'iaz and Monti, Marta and Yakir, Hadar R. and Pawar, Shweta and Fixler, Dror and Shimon, Linda J. W. and Gazit, Ehud and Hassanali, Ali}, year={2025}, month=May }

@article{Bogdain_2025, title={BSE@GW-based protocol for spin-vibronic quantum dynamics using the linear vibronic coupling model. Formulation and application to an Fe(
                    <scp>ii</scp>
                    ) compound}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d5cp01208b}, DOI={10.1039/d5cp01208b}, number={29}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Bogdain, Florian and Mai, Sebastian and Gonz\'alez, Leticia and K\"uhn, Oliver}, year={2025}, pages={15609--15621} }

@article{Choi_2025, title={Uncovering elusive ultrafast charge transfer-driven structural changes in 4,4′-bis(9-carbazol-9-yl)-1,1′-biphenyl, a paradigmatic molecular triad}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D5CP03464G}, DOI={10.1039/d5cp03464g}, number={46}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Choi, Jungkweon and Im, Donghwan and Lee, Jeong Hoon and Segalina, Alekos and Ihee, Hyotcherl}, year={2025}, pages={25127--25136} }

@article{Ciborowski_2025, title={Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation}, volume={46}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.70021}, DOI={10.1002/jcc.70021}, number={2}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Ciborowski, Bartosz and Vacher, Morgane}, year={2025}, month=Jan }

@article{Curth_2025, title={Surface Hopping Nested Instances Training Set for Excited-state Learning}, volume={12}, ISSN={2052-4463}, url={http://dx.doi.org/10.1038/s41597-025-05443-5}, DOI={10.1038/s41597-025-05443-5}, number={1}, journal={Scientific Data}, publisher={Springer Science and Business Media LLC}, author={Curth, Robin and R\"ohrkasten, Theodor E. and M\"uller, Carolin and Westermayr, Julia}, year={2025}, month=July }

@article{Das_2025, title={Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed\^a€™s conditions and energy gap law}, volume={163}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0302078}, DOI={10.1063/5.0302078}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Das, Sambit K. and Garratt, Douglas and Gaffney, Kelly and Odelius, Michael}, year={2025}, month=Dec }

@article{Delmas_2025, title={Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c00110}, DOI={10.1021/acs.jctc.5c00110}, number={13}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Delmas, Vincent and Nardi, Alessandro Nicola and Merritt, Isabella C. D. and Fert\'e, Anthony and Fdez. Galv\'an, Ignacio and Vacher, Morgane}, year={2025}, month=June, pages={6611--6621} }

@article{Dockx_2025, title={Quantitative Modeling of Excited-State Dynamics in Valence Photoionized Vinyl Fluoride}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5c03431}, DOI={10.1021/acs.jpca.5c03431}, number={29}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Dockx, Luka and Szt\'aray, B\'alint and Dutoi, Anthony D.}, year={2025}, month=July, pages={6632--6637} }

@article{Duwal_2025, title={Tautomer aspects in the excited-state dynamics in 2-thiocytosine: intersystem crossing in the absence of the thiocarbonyl group}, volume={16}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/d5sc01442e}, DOI={10.1039/d5sc01442e}, number={33}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Duwal, Bijay and Eder, Isabel and Gonz\'alez, Leticia and Mai, Sebastian and Ullrich, Susanne}, year={2025}, pages={15015--15028} }

@article{Farkhutdinova_2025, title={Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c07472}, DOI={10.1021/acs.jpca.4c07472}, number={10}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Farkhutdinova, Dilara and Polonius, Severin and Karrer, Paul and Mai, Sebastian and Gonz\'alez, Leticia}, year={2025}, month=Mar, pages={2655--2666} }

@article{Frans_n_2025, title={Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy}, volume={8}, ISSN={2399-3650}, url={http://dx.doi.org/10.1038/s42005-025-02175-1}, DOI={10.1038/s42005-025-02175-1}, number={1}, journal={Communications Physics}, publisher={Springer Science and Business Media LLC}, author={Fransén, Lina and Roux, Benjamin and Coriani, Sonia and Nandi, Saikat and Vacher, Morgane}, year={2025}, month=June }

@article{Garratt_2025, title={Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D5CP01456E}, DOI={10.1039/d5cp01456e}, number={31}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Garratt, Douglas and Das, Sambit K. and Nelson, Kacie J. and Harich, Jessica and Freibert, Antonia and Bacellar, Camila and Cirelli, Claudio and Johnson, Philip J. M. and Castillo, Rebeca G. and Zoric, Marija R. and Wang, Ru-Pan and Lim, Hyeongtaek and Cordones, Amy A. and Huse, Nils and Odelius, Michael and Gaffney, Kelly}, year={2025}, pages={16371\^a€“16382} }

@article{Green_2025, title={Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging}, volume={147}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.5c08730}, DOI={10.1021/jacs.5c08730}, number={41}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Green, Alice E. and Chen, Keyu and Bhattacharyya, Surjendu and Allum, Felix and Usenko, Sergey and Ashfold, Michael N. R. and Baumann, Thomas M. and Borne, Kurtis D. and Brouard, Mark and Burt, Michael and Curchod, Basile F. E. and Erk, Benjamin and Forbes, Ruaridh J. G. and Ibele, Lea M. and Ingle, Rebecca A. and Van Sa Lam, Huynh and Li, Xiang and Lin, Kang and Mazza, Tommaso and McManus, Joseph W. and Meyer, Michael and Mullins, Terence and Figueira Nunes, Joao Pedro and Rivas, Daniel E. and Roerig, Aljoscha and Rouz\'ee, Arnaud and Schmidt, Philipp and Searles, John and Senfftleben, Bj\"orn and Stapelfeldt, Henrik and Tanyag, Rico Mayro P. and Trinter, Florian and Venkatachalam, Anbu Selvam and Wang, Enliang and Warne, Emily M. and Weber, Peter M. and Wolf, Thomas J. A. and Jahnke, Till and Rudenko, Artem and Boll, Rebecca and Rolles, Daniel}, year={2025}, month=Oct, pages={37133--37143} }

@article{Gr_newald_2025, title={An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c01390}, DOI={10.1021/acs.jctc.5c01390}, number={24}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Gr\"unewald, Lorenz and van Dam, Laurens and Mai, Sebastian}, year={2025}, month=Dec, pages={12741--12754} }

@article{Gudem_2025, title={Mechanism of Chemiluminescence in the Air Afterglow Reaction}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5c01912}, DOI={10.1021/acs.jpca.5c01912}, number={23}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Gudem, Mahesh and Yadav, Annu and Vijayan, Anjana}, year={2025}, month=May, pages={5062\^a€“5072} }

@article{Guo_2025, title={<i>Ab Initio</i> Valence Bond Molecular Dynamics: A Study of S<sub>N</sub>2 Reaction Mechanisms}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c08431}, DOI={10.1021/acs.jpca.4c08431}, number={9}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Guo, Miao and Wu, Xun and Wu, Wei and Zhou, Chen}, year={2025}, month=Feb, pages={2361\^a€“2370} }

@article{Haberhauer_2025, title={Surface hopping simulations reveal deactivation pathways of a charge transfer system with planarizing and twisting motion}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d5cp00889a}, DOI={10.1039/d5cp00889a}, number={28}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Haberhauer, Julia and Mai, Sebastian and Gonz\'alez, Leticia and H\"attig, Christof}, year={2025}, pages={14985--14998} }

@article{Ibele_2025, title={Benchmarking Density Functional Approximations in Nonadiabatic Dynamics:
                    <i>Trans</i>
                    --
                    <i>Cis</i>
                    Isomerization in Retinal Model}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c01200}, DOI={10.1021/acs.jctc.5c01200}, number={19}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Ibele, Lea M. and Adamo, Carlo and Avagliano, Davide}, year={2025}, month=Sept, pages={9799--9813} }

@article{Im_2025, title={Photoinduced Dissociation of Halobenzenes: Nonadiabatic Molecular Dynamics Simulations Reveal Key Pathways}, volume={16}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.5c00622}, DOI={10.1021/acs.jpclett.5c00622}, number={21}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Im, Donghwan and Segalina, Alekos and Ihee, Hyotcherl}, year={2025}, month=May, pages={5228\^a€“5235} }

@article{Jackson_2025, title={Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves}, volume={16}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-025-64943-5}, DOI={10.1038/s41467-025-64943-5}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Jackson, Sebastian L. and Prentice, Andrew W. and Bertram, Lauren and Hutton, Lewis and Kotsina, Nikoleta and Brahms, Christian and Sparling, Chris and Travers, John C. and Kirrander, Adam and Paterson, Martin J. and Townsend, Dave}, year={2025}, month=Nov }

@article{Jahn_2025, title={Ground state quantum chemistry, excited state dynamics, and time-resolved x-ray absorption spectroscopy of substituted thiophenols}, volume={163}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0290329}, DOI={10.1063/5.0290329}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jahn, Nicolas and Titov, Evgenii and Saalfrank, Peter}, year={2025}, month=Nov }

@article{Jara_Cort_s_2025, title={Relaxation and Photochemistry of Nitroaromatic Compounds: Intersystem Crossing through <sup>1</sup>ππ* to Higher <sup>3</sup>ππ* States, and NO<sup>•</sup> Dissociation in 9-Nitroanthracene─A Theoretical Study}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c08534}, DOI={10.1021/acs.jpca.4c08534}, number={14}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Jara-Cort\'es, Jes\'us and Resendiz-P\'erez, Antonio and Hern\'andez-Trujillo, Jes\'us and Pe\'on, Jorge}, year={2025}, month=Mar, pages={3220--3230} }

@article{Jeong_2025, title={Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds}, volume={162}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0256292}, DOI={10.1063/5.0256292}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jeong, Sangmin and Park, Eunji and Kim, Joonghan and Kim, Kyung Hwan}, year={2025}, month=May }

@article{Lederer_2025, title={Investigating the ultraviolet photodissociation of bromocyclopropane with ultrafast electron diffraction}, volume={163}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0293140}, DOI={10.1063/5.0293140}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lederer, Jackson and Nunes, J. Pedro F. and Rankine, Conor D. and Attar, Andrew R. and Hegazy, Kareem and Ji, Fuhao and Le, Cuong and Lin, Ming-Fu and Liu, Yusong and Luo, Duan and Orr-Ewing, Andrew J. and Saha, Sajib Kumar and Shen, Xiaozhe and Wang, Xijie and Ware, Matthew and Weathersby, Stephen P. and Wilkin, Kyle J. and Wolf, Thomas J. A. and Xiong, Yanwei and Yang, Jie and Centurion, Martin}, year={2025}, month=Nov }

@article{Lederer_2025, title={The UV Photoinduced Ring-Closing Reaction of Cyclopentadiene Probed with Ultrafast Electron Diffraction}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5c05681}, DOI={10.1021/acs.jpca.5c05681}, number={48}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Lederer, Jackson and Bertram, Lauren and Huang, Lisa and Bhattacharyya, Surjendu and Boutet, Sebastien and Cheng, Xinxin and Crane, Stuart W. and England, Robert Joel and Gra\ss{}l, Martin and Heald, Lauren and Ji, Fuhao and Kramer, Patrick and Lam, Huynh Van Sa and Larsen, Kirk and Le, Cuong and Lin, Ming-Fu and Liu, Yusong and Lopata, Kenneth and Minitti, Mike and Muvva, Sri Bhavya and Nunes, J. Pedro F. and Phelps, Zane and Santhamma Philip, Sharon and Khakurel, Krishna and Reid, Alexander Hume and Rolles, Daniel and Rudenko, Artem and Saha, Sajib Kumar and Searles, John and Shen, Xiaozhe and Wang, Jiayue and Weathersby, Stephen P. and Weber, Peter M. and Wolf, Thomas J. A. and Xiong, Yanwei and Xu, Tianzhe and Yang, Jie and Yun, Longteng and Zhao, Haoran and Kirrander, Adam and Centurion, Martin}, year={2025}, month=Nov, pages={11117--11126} }

@article{Lei_2026, title={Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane}, volume={22}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c01696}, DOI={10.1021/acs.jctc.5c01696}, number={1}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Lei, Ruiqing and Shu, Yinan and Zhao, Xiaorui and Truhlar, Donald G. and Xu, Xuefei}, year={2026}, month=Jan, pages={120\^a€“134} }

@article{Li_2025, title={A novel probe of photochemical reaction mechanisms of sulfine from vertical and adiabatic excitations: Nonadiabatic molecular dynamics simulation}, volume={163}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0294497}, DOI={10.1063/5.0294497}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Li, Yazhen and Liu, Fengyi and Gao, Jun and Zhu, Chaoyuan}, year={2025}, month=Nov }

@article{Ma_2025, title={Revealing the reaction path of UVC bond rupture in cyclic disulfides with ultrafast x-ray scattering}, volume={11}, ISSN={2375-2548}, url={http://dx.doi.org/10.1126/sciadv.adp9175}, DOI={10.1126/sciadv.adp9175}, number={3}, journal={Science Advances}, publisher={American Association for the Advancement of Science (AAAS)}, author={Ma, Lingyu and Du, Wenpeng and Yong, Haiwang and Stankus, Brian and Ruddock, Jennifer M. and Carrascosa, Andr\'es Moreno and Goff, Nathan and Chang, Yu and Zotev, Nikola and Bellshaw, Darren and Lane, Thomas J. and Liang, Mengning and Boutet, S\'ebastien and Carbajo, Sergio and Robinson, Joseph S. and Koglin, Jason E. and Minitti, Michael P. and Kirrander, Adam and Sølling, Theis I. and Weber, Peter M.}, year={2025}, month=Jan }

@article{Matsubara_2025, title={Roaming-controlled formation of dimethyl ether and methanol: role of nonequilibrium dynamics and integrability}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D5CP02966J}, DOI={10.1039/d5cp02966j}, number={41}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Matsubara, Toshiaki}, year={2025}, pages={22121\^a€“22138} }

@article{Mausenberger_2025, title={Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c00878}, DOI={10.1021/acs.jctc.5c00878}, number={18}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Mausenberger, Sascha and Polonius, Severin and Mai, Sebastian and Gonz\'alez, Leticia}, year={2025}, month=Sept, pages={8994--9008} }

@article{Merrick_2025, title={Triplets in the cradle: ultrafast dynamics in a cyclic disulfide}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d5cp01776a}, DOI={10.1039/d5cp01776a}, number={36}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Merrick, James and Hutton, Lewis and Cooper, Joseph C. and Vallance, Claire and Kirrander, Adam}, year={2025}, pages={19192\^a€“19203} }

@article{Mocci_2025, title={Ultrafast Structural Reorganization and Charge Dynamics in a Photoionized Donor--Acceptor Biphenyl Molecule}, volume={5}, ISSN={2765-8791}, url={http://dx.doi.org/10.34133/ultrafastscience.0108}, DOI={10.34133/ultrafastscience.0108}, journal={Ultrafast Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Mocci, Daniele and Gonz\'alez, Juan Reino and Wu, Yingxuan and V\'azquez, Jes\'us Gonz\'alez and Vismarra, Federico and Fern\'andez-Villoria, Francisco and Urieta-Mora, Javier and Palacios, Alicia and Recio, Pedro and Cachon, Javier and Ba\~nares, Luis and Lucchini, Matteo and Reduzzi, Maurizio and Borrego-Varillas, Roc\'io and Mart\'in, Nazario and Mart\'in, Fernando and Nisoli, Mauro}, year={2025}, month=Jan }

@article{Monti_2025, title={Investigating the Role of pH and Counterions in the Intrinsic Fluorescence of Solid-State
                    <scp>l</scp>
                    -Lysine}, volume={129}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.5c05756}, DOI={10.1021/acs.jpcb.5c05756}, number={51}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Monti, Marta and Cimmino, Luca and D\'iaz Mir\'on, Gonzalo and Diaferia, Carlo and Banerjee, Debarshi and Stella, Martina and Vitagliano, Luigi and Accardo, Antonella and Hassanali, Ali}, year={2025}, month=Dec, pages={13105--13116} }

@article{Muralidharan_2025, title={Long-Lived Intramolecular Charge Transfer in Persubstituted Perylenediimide}, volume={129}, ISSN={1932-7455}, url={http://dx.doi.org/10.1021/acs.jpcc.5c00067}, DOI={10.1021/acs.jpcc.5c00067}, number={10}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Muralidharan, Anjana V. and Vinod, Kavya and Thasnim Pattanmarthodiyil, Fathima and Hakeem Kannadan, Lukhmanul and Hariharan, Mahesh}, year={2025}, month=Mar, pages={5148\^a€“5155} }

@article{Ochi_2025, title={Efficient Subsystem TDDFT Calculations for Optical Rotatory Dispersion of Molecules in Solution: Converging the Configurational Averaging for Norbornenone in Acetonitrile}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c01074}, DOI={10.1021/acs.jctc.5c01074}, number={21}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Ochi, Sakyo and Niemeyer, Niklas and Diddens, Diddo and Neugebauer, Johannes}, year={2025}, month=Oct, pages={10802\^a€“10821} }

@article{P_pai_2025, title={Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.4c01331}, DOI={10.1021/acs.jctc.4c01331}, number={2}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={P\'apai, M\'aty\'as}, year={2025}, month=Jan, pages={560--574} }

@article{Peng_2025, title={Revealing structure--property relationships and charge transfer dynamics in host--guest phosphorescent organic light-emitting diodes}, volume={163}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0299631}, DOI={10.1063/5.0299631}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Peng, Yun and Yam, ChiYung}, year={2025}, month=Dec }

@article{Polonius_2025, title={Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations}, volume={16}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/d5sc01174d}, DOI={10.1039/d5sc01174d}, number={24}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Polonius, Severin and Gonz\'alez, Leticia and Mai, Sebastian}, year={2025}, pages={11128--11137} }

@article{Raposo_Hern_ndez_2025, title={U<sup>4+</sup> Speciation in Acidic Aqueous Solution: Insights from UV--Vis, EXAFS, XANES, and Quantum-Statistical Simulations}, volume={64}, ISSN={1520-510X}, url={http://dx.doi.org/10.1021/acs.inorgchem.5c01854}, DOI={10.1021/acs.inorgchem.5c01854}, number={30}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Raposo-Hern\'andez, Gema and Pappalardo, Rafael R. and R\'eal, Florent and Vallet, Val\'erie and S\'anchez Marcos, Enrique}, year={2025}, month=June, pages={15321--15331} }

@article{Ray_2025, title={Efficient photodeactivation mechanism in an unnatural nucleic acid base}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d5cp00986c}, DOI={10.1039/d5cp00986c}, number={23}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Ray, Somsuta and Ghosh, Debashree}, year={2025}, pages={12240\^a€“12247} }

@article{Restaino_2025, title={Simulating nonadiabatic dynamics in benzophenone: Tracing internal conversion through photoelectron spectra}, volume={162}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0250153}, DOI={10.1063/5.0250153}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Restaino, Lorenzo and Schnappinger, Thomas and Kowalewski, Markus}, year={2025}, month=Feb }

@article{Robertson_2025, title={Ultrafast ring-opening dynamics of 1,2-dithiane following ultraviolet absorption}, volume={871}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/j.cplett.2025.142095}, DOI={10.1016/j.cplett.2025.142095}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Robertson, Patrick A. and Merrick, James and Heathcote, David and Robinson, Matthew S. and Butler, Alexander and Biddick, Yasmine and Nunes, J.F. Pedro and Rankine, Conor and Liu, Zhihao and Arrowsmith, Samuel F. and Thompson, James O.F. and Murty, M. Nrisimha and Chapman, Richard and Springate, Emma and Anderson, Edward A. and Kirrander, Adam and Vallance, Claire}, year={2025}, month=July, pages={142095} }

@article{Sangiogo_Gil_2025, title={Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c00737}, DOI={10.1021/acs.jctc.5c00737}, number={17}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Sangiogo-Gil, Eduarda and Ibele, Lea M. and Bleyer, Richard and Gonz\'alez, Leticia}, year={2025}, month=Aug, pages={8278--8290} }

@article{Sangiogo_Gil_2025, title={SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm}, volume={16}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/d4sc04987j}, DOI={10.1039/d4sc04987j}, number={2}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Sangiogo Gil, Eduarda and Oppel, Markus and Kottmann, Jakob S. and Gonz\'alez, Leticia}, year={2025}, pages={596--609} }

@article{Sangiogo_Gil_2025, title={Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities}, volume={97}, ISSN={1365-3075}, url={http://dx.doi.org/10.1515/pac-2025-0599}, DOI={10.1515/pac-2025-0599}, number={11}, journal={Pure and Applied Chemistry}, publisher={Walter de Gruyter GmbH}, author={Sangiogo-Gil, Eduarda and Gonz\'alez, Leticia}, year={2025}, month=Nov, pages={1647--1665} }

@article{Sarma_2025, title={Excited state proton transfer in 2-(oxazol-2-yl)-3-hydroxychromone}, volume={27}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/d5cp00862j}, DOI={10.1039/d5cp00862j}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Sarma, Dipangkali and Ramesh, Sai G.}, year={2025}, pages={11659\^a€“11672} }

@article{Schl_gl_2025, title={Mechanistic Insight into
                    <i>Para</i>
                    ‐Substituent Control of Thermal Half‐Lives in Arylazopyrazole Photoswitches}, volume={64}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.202514433}, DOI={10.1002/anie.202514433}, number={43}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Schl\"ogl, Katharina and Singer, Nadja K. and Dreier, Dominik and Kalaus, Hubert and Concei\c{c}\~ao, Rafaela C. O. and Mihovilovic, Marko D. and Gonz\'alez, Leticia}, year={2025}, month=Sept }

@article{Scutelnic_2025, title={Capturing Ring Opening in Photoexcited Enolic Acetylacetone upon Hydrogen Bond Dissociation by Ultrafast Electron Diffraction}, volume={16}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.5c00285}, DOI={10.1021/acs.jpclett.5c00285}, number={20}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Scutelnic, Valeriu and Tikhonov, Denis S. and Marggi Poullain, Sonia and Haugen, Eric A. and Attar, Andrew and Barreau, Lou and Chang, Kristina and Fidler, Ashley P. and Gaynor, James D. and Lin, Yen-Cheng and Yang, Jie and Champenois, Elio G. and Wang, Xijie and Shen, Xiaozhe and Luo, Duan and Ji, Fuhao and Weathersby, Stephen and Vishnevskiy, Yury V. and Schnell, Melanie and Wolf, Thomas J. A. and Lin, Ming-Fu and Leone, Stephen R.}, year={2025}, month=May, pages={5068\^a€“5075} }

@article{Schori_2025, title={Real-space observation of the dissociation of a transition metal complex and its concurrent energy redistribution}, volume={16}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-025-60009-8}, DOI={10.1038/s41467-025-60009-8}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Schori, Aviad and Biasin, Elisa and Banerjee, Ambar and Boutet, S\'ebastien and Bucksbaum, Philip H. and Carbajo, Sergio and Gaffney, Kelly J. and Glownia, James M. and Hartsock, Robert and Ledbetter, Kathryn and Kaldun, Andreas and Koglin, Jason E. and Kunnus, Kristjan and Lane, Thomas J. and Liang, Mengning and Minitti, Michael P. and O’Neal, Jordan T. and Parrish, Robert M. and Poitevin, Fr\'ed\'eric and Ruddock, Jennifer M. and Nelson, Silke and Stankus, Brian and Weber, Peter M. and Wolf, Thomas J. A. and Odelius, Michael and Natan, Adi}, year={2025}, month=May }

@article{Stierle_2025, title={Enantioselective Photochemical Generation of a Short‐Lived, Twisted Cycloheptenone Isomer: Catalytic Formation, Detection, and Consecutive Chemistry}, volume={64}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.202501433}, DOI={10.1002/anie.202501433}, number={23}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Stierle, Max and Jaschke, Constantin and Grenda, Daniel J. and Peschel, Martin T. and Pickl, Thomas and Gessner, Niklas and Nuernberger, Patrick and Fingerhut, Benjamin P. and Ochsenfeld, Christian and de Vivie‐Riedle, Regina and Bach, Thorsten}, year={2025}, month=Apr }

@article{Teng_2025, title={Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born--Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics}, volume={21}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5c00411}, DOI={10.1021/acs.jctc.5c00411}, number={12}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Teng, Chong and Bao, Junwei Lucas}, year={2025}, month=June, pages={5845--5857} }

@article{Tiefenbacher_2025, title={Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials}, volume={4}, ISSN={2635-098X}, url={http://dx.doi.org/10.1039/D5DD00044K}, DOI={10.1039/d5dd00044k}, number={6}, journal={Digital Discovery}, publisher={Royal Society of Chemistry (RSC)}, author={Tiefenbacher, Maximilian X. and Bachmair, Brigitta and Chen, Cheng Giuseppe and Westermayr, Julia and Marquetand, Philipp and Dietschreit, Johannes C. B. and Gonz\'alez, Leticia}, year={2025}, pages={1478--1491} }

@article{Trabelsi_2025, title={Spectroscopic Characterization of S<sub>3</sub>O Isomers: Potential Contributor to the Unknown UV Absorber in Venus’s Atmosphere}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5c00679}, DOI={10.1021/acs.jpca.5c00679}, number={22}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Trabelsi, Tarek}, year={2025}, month=May, pages={4870--4878} }

@article{Vinod_2025, title={Probing intersystem crossing in multi-brominated eumelanin through transient absorption and surface hopping dynamics}, volume={12}, ISSN={2052-4129}, url={http://dx.doi.org/10.1039/D4QO01832J}, DOI={10.1039/d4qo01832j}, number={1}, journal={Organic Chemistry Frontiers}, publisher={Royal Society of Chemistry (RSC)}, author={Vinod, Kavya and Hakeem K., Lukhmanul and Thomas, Diana and Das, Pallavi Panthakkal and Hariharan, Mahesh}, year={2025}, pages={33\^a€“41} }

@article{von_Rhein_2025, title={The temperature dependence of M\"ossbauer quadrupole splitting values: a quantum chemical analysis}, volume={61}, ISSN={1364-548X}, url={http://dx.doi.org/10.1039/D4CC03943B}, DOI={10.1039/d4cc03943b}, number={12}, journal={Chemical Communications}, publisher={Royal Society of Chemistry (RSC)}, author={von Rhein, Niklas and Krewald, Vera}, year={2025}, pages={2512--2515} }

@article{Wang_2025, title={Simultaneous Optimization of Both Electrocyclization and Cycloreversion Reactions of Diarylethene Photoswitches for Solar‐Energy Storage}, volume={9}, ISSN={2367-0932}, url={http://dx.doi.org/10.1002/cptc.202400418}, DOI={10.1002/cptc.202400418}, number={6}, journal={ChemPhotoChem}, publisher={Wiley}, author={Wang, Jun and Sukumar, Thillaiarasi and Sravanakumar Perumalla, D. and Oruganti, Baswanth and Durbeej, Bo}, year={2025}, month=Feb }

@article{Zhou_2025, title={Spin--Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives}, volume={129}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.4c04639}, DOI={10.1021/acs.jpca.4c04639}, number={5}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Zhou, Jian-Ge and Shu, Yinan}, year={2025}, month=Jan, pages={1195--1206} }

@article{Zhou_2025, title={Generalized Velocity Sampling at a Transition State and Nonadiabatic Dynamics of Four-Membered Heterocyclic Peroxides}, volume={16}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.5c00625}, DOI={10.1021/acs.jpclett.5c00625}, number={14}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Zhou, Jian-Ge and Shu, Yinan and Michaels, Brianna and Yang, Shan and Prezhdo, Oleg}, year={2025}, month=Mar, pages={3473\^a€“3482} }

@article{Chakraborty_2026, title={Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer}, volume={130}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5c07439}, DOI={10.1021/acs.jpca.5c07439}, number={5}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Chakraborty, Pratip and Couto, Rafael C. and List, Nanna H.}, year={2026}, month=Jan, pages={1090\^a€“1103} }

@article{Guarin_2026, title={New Insights into Intersystem Crossing in Substituted Aromatics: Singlet--Triplet Conversion in Carbonyl-Substituted Anthracenes}, volume={130}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.5c07987}, DOI={10.1021/acs.jpcb.5c07987}, number={7}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Guarin, Cesar A. and Larios-Sandoval, Alejandro and Avila-Serna, Michelle and Bravo-Romero, Melissa and Jara-Cort\'es, Jes\'us and Resendiz-P\'erez, Antonio and Peon, Jorge}, year={2026}, month=Feb, pages={2236--2248} }

@article{Nardi_2026, title={Excited-state intramolecular proton transfer and competing pathways in 3-hydroxychromone: a non-adiabatic dynamics study}, volume={28}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D5CP04236D}, DOI={10.1039/d5cp04236d}, number={7}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Nardi, Alessandro Nicola and Vacher, Morgane}, year={2026}, pages={4422\^a€“4432} }

@article{Sarma_2026, title={Excited state proton transfer in 1 : 1 complexes of 2-(oxazol-2-yl)-3-hydroxychromone with water}, volume={28}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D5CP04181C}, DOI={10.1039/d5cp04181c}, number={9}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Sarma, Dipangkali and Ramesh, Sai G.}, year={2026}, pages={5834--5850} }

@article{V_r_s_2026, title={Umbrella Sampling for Excited States Using a Semiempirical Method}, volume={6}, ISSN={2691-3704}, url={http://dx.doi.org/10.1021/jacsau.6c00302}, DOI={10.1021/jacsau.6c00302}, number={6}, journal={JACS Au}, publisher={American Chemical Society (ACS)}, author={V\"or\"os, D\'ora and Gallmetzer, Hans Georg and Dietschreit, Johannes C. B. and Mai, Sebastian and Gonz\'alez, Leticia}, year={2026}, month=May, pages={3547--3569} }

@article{Bokareva_2026, title={Predicting excited-state lifetimes in Cobalt(III) polypyridyl complexes: From quantum chemistry to nonadiabatic dynamics}, volume={564}, ISSN={0010-8545}, url={http://dx.doi.org/10.1016/j.ccr.2026.218055}, DOI={10.1016/j.ccr.2026.218055}, journal={Coordination Chemistry Reviews}, publisher={Elsevier BV}, author={Bokareva, Olga S. and González, Leticia and Mai, Sebastian}, year={2026}, month=Oct, pages={218055} }

@article{Xu_2026, title={Machine-learning-accelerated simulations of vibrational activation for controlled photoisomerization in a molecular motor}, volume={164}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0320160}, DOI={10.1063/5.0320160}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Xu, Haoyang and Zhu, Luxiang and Yan, Feng and Wen, Jin}, year={2026}, month=May }

@article{Hartinger_2026, title={From excited-state dynamics to product selectivity: theoretical insights into the photoinduced chemistry of aza-diarylethenes}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D6CP01330A}, DOI={10.1039/d6cp01330a}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Hartinger, Martina and Dube, Henry and Müller, Carolin}, year={2026} }

@article{Shu_2026, title={New Framework for Multi-Electronic-State Dynamics and Its Validation for Photoisomerization of 1,3-Cyclohexadiene}, volume={22}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.6c00338}, DOI={10.1021/acs.jctc.6c00338}, number={9}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shu, Yinan and Shang, Zhaowei and Pengmei, Zihan and Zhang, Linyao and Truhlar, Donald G.}, year={2026}, month=Apr, pages={4276\^a€“4287} }

@article{Frese_2026, title={Time-Resolved Laser-Induced Ring-Opening and Dissociation Dynamics in Bromothiophene Isomers}, volume={148}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/jacs.6c05063}, DOI={10.1021/jacs.6c05063}, number={17}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Frese, Noah and Thomas, Maximillian and Mishra, Debadarshini and LaForge, Aaron C. and Bray, Clark and Brady, Cameron and Golubev, Nikolay V. and Berrah, Nora}, year={2026}, month=Apr, pages={18456\^a€“18467} }

@article{Matsubara_2026, title={Energetically quasi-integrable roaming in the ionized CH
                    <sub>4</sub>
                    + CO system: nonequilibrium dynamics of acetaldehyde formation}, volume={28}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D6CP00338A}, DOI={10.1039/d6cp00338a}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Matsubara, Toshiaki}, year={2026}, pages={11680\^a€“11689} }

@article{Li_2026, title={Excited state dynamics and charge transfer in quinoidal cyclopentadithiophene derivative}, volume={39}, ISSN={2327-2244}, url={http://dx.doi.org/10.1063/1674-0068/cjcp2409120}, DOI={10.1063/1674-0068/cjcp2409120}, number={2}, journal={Chinese Journal of Chemical Physics}, publisher={AIP Publishing}, author={Li, Xuesi and Sun, Wei and Wen, Jin}, year={2026}, month=Apr, pages={256\^a€“266} }

@article{Mitra_2026, title={Elucidating the Transition Kernel and Anharmonic Coupling in the Spin‐crossover Process of a [Fe
                    <sup>III</sup>
                    (qsal)
                    <sub>2</sub>
                    ] CH
                    <sub>3</sub>
                    OSO
                    <sub>3</sub>
                    Complex}, volume={65}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.1079807}, DOI={10.1002/anie.1079807}, number={20}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Mitra, Soumyajit and Farkhutdinova, Dilara and Mai, Sebastian and Hayes, Stuart A. and Jiang, Yifeng and Ishikawa, Tadahiko and Takahashi, Kazuyuki and Gonz\'alez, Leticia and Miller, R. J. Dwayne}, year={2026}, month=Apr }

@article{San_Vicente_Veliz_2026, title={Exploring active learning strategies for excited state dynamics: application to uracil}, volume={28}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/D6CP00203J}, DOI={10.1039/d6cp00203j}, number={16}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={San Vicente Veliz, Juan Carlos and DelloStritto, Mark and Matsika, Spiridoula}, year={2026}, pages={9897\^a€“9909} }

@article{H_llring_2026, title={<i>shnitsel-tools</i>
                    : a toolkit for the full lifecycle of surface hopping trajectory data}, volume={5}, ISSN={2635-098X}, url={http://dx.doi.org/10.1039/D5DD00299K}, DOI={10.1039/d5dd00299k}, number={5}, journal={Digital Discovery}, publisher={Royal Society of Chemistry (RSC)}, author={H\"ollring, Kevin and R\"ohrkasten, Theodor E. and M\"uller, Carolin}, year={2026}, pages={2016--2027} }

@article{Liu_2026, title={On-the-Fly Nonadiabatic Molecular Dynamics Reveals Dissociation Mechanisms of Multiply Charged Molecules}, volume={136}, ISSN={1079-7114}, url={http://dx.doi.org/10.1103/c8yq-fzn5}, DOI={10.1103/c8yq-fzn5}, number={12}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Liu, Dong and Zhang, Chenkai and Hao, Xintai and Xue, Xiaorui and Gong, Maomao and Zhang, Songbin and Zhou, Jiaqi and Kong, Chuncai and Yang, Zhimao and Ren, Xueguang and Yang, Tao}, year={2026}, month=Mar }

@article{Barrett_2026, title={Incorporating long-range interactions via the multipole expansion into ground and excited-state molecular simulations}, volume={12}, ISSN={2057-3960}, url={http://dx.doi.org/10.1038/s41524-026-02048-3}, DOI={10.1038/s41524-026-02048-3}, number={1}, journal={npj Computational Materials}, publisher={Springer Science and Business Media LLC}, author={Barrett, Rhyan and Dietschreit, Johannes C. B. and Westermayr, Julia}, year={2026}, month=Mar }

@article{Cvjetinovi__2026, title={Initial conditions for surface hopping trajectories from the VSCF-Wigner distribution}, volume={164}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0320496}, DOI={10.1063/5.0320496}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Cvjetinović, R. and Odavić, J. and Ćosić, R. and Sapunar, M. and Došlić, N.}, year={2026}, month=Mar }

@article{Derbali_2026, title={Robustness and reliability of different CASPT2 flavors for nonadiabatic molecular dynamics}, volume={164}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/5.0322020}, DOI={10.1063/5.0322020}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Derbali, Eya and Avagliano, Davide and Telmini, Mourad and Ibele, Lea M.}, year={2026}, month=Apr }

@article{Sarma_2026, title={Excited-State Proton Transfer in [2,2′-Bipyridyl]-3,3′-diamine}, volume={130}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5c07369}, DOI={10.1021/acs.jpca.5c07369}, number={13}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Sarma, Dipangkali and Ramesh, Sai G.}, year={2026}, month=Mar, pages={2651--2662} }

@article{Rivas_2026, title={Unraveling Real-Time Chemical Shifts in the Ultrafast Regime}, volume={16}, ISSN={2160-3308}, url={http://dx.doi.org/10.1103/y6dt-1sfw}, DOI={10.1103/y6dt-1sfw}, number={1}, journal={Physical Review X}, publisher={American Physical Society (APS)}, author={Rivas, Daniel E. and Paoloni, Lorenzo and Boll, Rebecca and De Fanis, Alberto and Guti\'errez, Ana Mart\'inez and Mazza, Tommaso and Oberli, Sol\`ene and Alexander, Oliver and Al-Haddad, Andr\'e and Baumann, Thomas M. and Bostedt, Christoph and Dold, Simon and Geloni, Gianluca and Ilchen, Markus and Moonshiram, Dooshaye and Rolles, Daniel and Rudenko, Artem and Schmidt, Philipp and Serkez, Svitozar and Usenko, Sergey and Pend\'as, Ángel Mart\'in and Meyer, Michael and Gonz\'alez-V\'azquez, Jes\'us and Pic\'on, Antonio}, year={2026}, month=Mar }

@article{da_Rocha_2026, title={Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics}, volume={32}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.70941}, DOI={10.1002/chem.70941}, number={24}, journal={Chemistry -- A European Journal}, publisher={Wiley}, author={da Rocha, Vin\'icius N. and Avagliano, Davide and Piquini, Paulo C.}, year={2026}, month=Mar }

@article{Thottappali_2026, title={Photo-Physics of Halogenated-benzylidene-hydrazineyl-4-trifluoromethylthiazole combined Experimental and Computational study}, url={http://dx.doi.org/10.26434/chemrxiv.15002836/v1}, DOI={10.26434/chemrxiv.15002836/v1}, publisher={American Chemical Society (ACS)}, author={Thottappali, Muhammad Arshad and Mehmood, Hasnain and Espinosa-Romero, Jes\'us and Maldonado-Dom\'inguez, Mauricio and Sajid, Zaroon and Višň\'ak, Jakub and Pfleger, Jiř\'i and Woodward, Simon and Akhtar, Tashfeen and Baig, Mirza Wasif and BAIG, Mirza Wasif}, year={2026}, month=May }

@article{Rezk_2026, title={How Structural Subtleties Modulate Excited-State Lifetimes in Cyclometalated Cobalt(III) Complexes: Nonadiabatic Molecular Dynamics Study}, url={http://dx.doi.org/10.26434/chemrxiv.15002193/v1}, DOI={10.26434/chemrxiv.15002193/v1}, publisher={American Chemical Society (ACS)}, author={Rezk, Hamada and Kühn, Oliver and Bokareva, Olga S.}, year={2026}, month=Apr }

@article{Korsaye_2026, title={Gradient-based Curvature-only Time-derivative Coupling for Surface Hopping and Coherent Switching with Decay of Mixing: Application to SO2 and Molecular Tully Models}, url={http://dx.doi.org/10.26434/chemrxiv.15005132/v1}, DOI={10.26434/chemrxiv.15005132/v1}, publisher={American Chemical Society (ACS)}, author={Korsaye, Feven Alemu and González, Leticia}, year={2026}, month=June }

@article{Romanelli_2026, title={Extending SHARC to Periodic Systems: A SHARC--VASP Interface for First-Principles Nonadiabatic Dynamics}, url={http://dx.doi.org/10.26434/chemrxiv.15004801/v1}, DOI={10.26434/chemrxiv.15004801/v1}, publisher={American Chemical Society (ACS)}, author={Romanelli, Marco and Sahre, Michael and Kresse, Georg and Mai, Sebastian and González, Leticia}, year={2026}, month=June }