Publications citing SHARC


 2021 

122. Pratip Chakraborty, Yusong Liu, Thomas Weinacht, Spiridoula Matsika
Effect of dynamic correlation on the ultrafast relaxation of uracil in the gas phase
Faraday Discuss. 228, 266-285, (2021)
121. Jorge Delgado, Manuel Lara-Astiaso, Jesús González-Vázquez, Piero Decleva, Alicia Palacios, Fernando Martín
Molecular fragmentation as a way to reveal early electron dynamics induced by attosecond pulses
Faraday Discuss. 228, 349-377, (2021)
120. Davide Avagliano, Matteo Bonfanti, Marco Garavelli, Leticia González
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach
J. Chem. Theory Comput. 17, 4639-4647, (2021)
119. Javier Carmona-García, Antonio Francés-Monerris, Carlos A. Cuevas, Tarek Trabelsi, Alfonso Saiz-Lopez, Joseph S. Francisco, Daniel Roca-Sanjuán
Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical
J. Am. Chem. Soc. 143, 10836-10841, (2021)
118. Chithra M. J., Probal Nag, Sivaranjana Reddy Vennapusa
Surface hopping dynamics reveal ultrafast triplet generation promoted by S1–T2–T1 spin-vibronic coupling in 2-mercaptobenzothiazole
Phys. Chem. Chem. Phys. 23, 20183-20192, (2021)
117. Jordan M. Cox, Matthew Bain, Michael Kellogg, Stephen E. Bradforth, Steven A. Lopez
Role of the Perfluoro Effect in the Selective Photochemical Isomerization of Hexafluorobenzene
J. Am. Chem. Soc. 143, 7002-7012, (2021)
116. Moritz Heindl, Jiang Hongyan, Shao-An Hua, Manuel Oelschlegel, Franc Meyer, Dirk Schwarzer, Leticia González
Excited-State Dynamics of [Ru(S–Sbpy)(bpy)2]2+ to Form Long-Lived Localized Triplet States
Inorg. Chem. 60, 1672-1682, (2021)
115. Moritz Heindl, Leticia González
Validating fewest-switches surface hopping in the presence of laser fields
J. Chem. Phys. 154, 144102, (2021)
114. Eric R. Heller, Jan-Ole Joswig, Gotthard Seifert
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems
Theor Chem Acc 140, 42, (2021)
113. Lea M. Ibele, Yorick Lassmann, Todd J. Martínez, Basile F. E. Curchod
Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane
J. Chem. Phys. 154, 104110, (2021)
112. Toshiaki Matsubara
Dynamic Effects on the Product Distribution of the Photoreaction of s–cis–1,3-Butadiene: A Nonadiabatic Molecular Dynamics Study
BCSJ , bcsj.20210069, (2021)
111. Marta L Murillo-Sánchez, Geert Reitsma, Sonia Marggi Poullain, Pedro Fernández-Milán, Jesús González-Vázquez, Rebeca de Nalda, Fernando Martín, Marc J J Vrakking, Oleg Kornilov, Luis Bañares
Femtosecond XUV–IR induced photodynamics in the methyl iodide cation
New J. Phys. 23, 073023, (2021)
110. Probal Nag, Neethu Anand, Sivaranjana Reddy Vennapusa
Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: A surface hopping approach
J. Chem. Phys. 155, 094301, (2021)
109. Mátyás Pápai, Xusong Li, Martin M. Nielsen, Klaus B. Møller
Trajectory surface-hopping photoinduced dynamics from Rydberg states of trimethylamine
Phys. Chem. Chem. Phys. 23, 10964-10977, (2021)
108. Florian Rott, Maurizio Reduzzi, Thomas Schnappinger, Yuki Kobayashi, Kristina F. Chang, Henry Timmers, Daniel M. Neumark, Regina de Vivie-Riedle, Stephen R. Leone
Ultrafast strong-field dissociation of vinyl bromide: An attosecond transient absorption spectroscopy and non-adiabatic molecular dynamics study
Structural Dynamics 8, 034104, (2021)
107. A. Sanchez, K. Amini, S.-J. Wang, T. Steinle, B. Belsa, J. Danek, A. T. Le, X. Liu, R. Moshammer, T. Pfeifer, M. Richter, J. Ullrich, S. Gräfe, C. D. Lin, J. Biegert
Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction
Nat Commun 12, 1520, (2021)
106. Valeriu Scutelnic, Shota Tsuru, Mátyás Imre Pápai, Zheyue Yang, Michael Epshtein, Tian Xue, Eric Haugen, Yuki Kobayashi, Anna Krylov, Klaus Braagaard Møller, Sonia Coriani, Stephen Leone
X-Ray Transient Absorption Reveals the 1Au (Nπ*) State of Pyrazine in Electronic Relaxation
, , (2021)
105. Shiro Tamiya, Sho Koh, Yuya O. Nakagawa
Calculating nonadiabatic couplings and Berry’s phase by variational quantum eigensolvers
Phys. Rev. Research 3, 023244, (2021)
104. Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha, Seung Kyu Min, Basile F. E. Curchod, Neepa T. Maitra
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics
J. Chem. Theory Comput. 17, 3852-3862, (2021)
103. Ivo S. Vinklárek, Jiří Suchan, Jozef Rakovský, Kamila Moriová, Viktoriya Poterya, Petr Slavíček, Michal Fárník
Energy partitioning and spin–orbit effects in the photodissociation of higher chloroalkanes
Phys. Chem. Chem. Phys. 23, 14340-14351, (2021)
102. Braden M. Weight, Arkajit Mandal, Pengfei Huo
Ab initio symmetric quasi-classical approach to investigate molecular Tully models
J. Chem. Phys. 155, 084106, (2021)
101. Anna M. Wernbacher, Leticia González
The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst
Phys. Chem. Chem. Phys. 23, 17724-17733, (2021)
100. Haiwang Yong, Xuan Xu, Jennifer M. Ruddock, Brian Stankus, Andrés Moreno Carrascosa, Nikola Zotev, Darren Bellshaw, Wenpeng Du, Nathan Goff, Yu Chang, Sébastien Boutet, Sergio Carbajo, Jason E. Koglin, Mengning Liang, Joseph S. Robinson, Adam Kirrander, Michael P. Minitti, Peter M. Weber
Ultrafast X-ray scattering offers a structural view of excited-state charge transfer
Proc Natl Acad Sci USA 118, e2021714118, (2021)
99. Linyao Zhang, Yinan Shu, Shaozeng Sun, Donald G. Truhlar
Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence
J. Chem. Phys. 154, 094310, (2021)
98. J. Patrick Zobel, Thomas Knoll, Leticia González
Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(iii) complex II. Elucidating triplet-to-singlet excited-state dynamics
Chem. Sci. 12, 10791-10801, (2021)

 2020 

97. Antonio Francés‐Monerris, Javier Carmona‐García, A. Ulises Acuña, Juan Z. Dávalos, Carlos A. Cuevas, Douglas E. Kinnison, Joseph S. Francisco, Alfonso Saiz‐Lopez, Daniel Roca‐Sanjuán
Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury
Angew. Chem. Int. Ed. 59, 7605-7610, (2020)
96. Olga S. Bokareva, Omar Baig, Mohammed J. Al-Marri, Oliver Kühn, Leticia González
The effect of N-heterocyclic carbene units on the absorption spectra of Fe(ii) complexes: a challenge for theory
Phys. Chem. Chem. Phys. 22, 27605-27616, (2020)
95. Jun Cao, Dong-chu Chen
The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine
Phys. Chem. Chem. Phys. 22, 10924-10933, (2020)
94. Kristina F. Chang, Maurizio Reduzzi, Han Wang, Sonia M. Poullain, Yuki Kobayashi, Lou Barreau, David Prendergast, Daniel M. Neumark, Stephen R. Leone
Revealing electronic state-switching at conical intersections in alkyl iodides by ultrafast XUV transient absorption spectroscopy
Nat Commun 11, 4042, (2020)
93. Daeheum Cho, Jérémy R. Rouxel, Shaul Mukamel
Stimulated X-ray Resonant Raman Spectroscopy of Conical Intersections in Thiophenol
J. Phys. Chem. Lett. 11, 4292-4297, (2020)
92. Antonio Francés-Monerris, Mauricio Lineros-Rosa, Miguel Angel Miranda, Virginie Lhiaubet-Vallet, Antonio Monari
Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates
Chem. Commun. 56, 4404-4407, (2020)
91. Qianqian Gong, Yazhen Li, Fengyi Liu
Trajectory surface-hopping dynamics of light-driven imine switches
Chemical Physics Letters 751, 137506, (2020)
90. Pascal Heim, Sebastian Mai, Bernhard Thaler, Stefan Cesnik, Davide Avagliano, Dimitra Bella-Velidou, Wolfgang E. Ernst, Leticia González, Markus Koch
Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States
J. Phys. Chem. Lett. 11, 1443-1449, (2020)
89. Lea M. Ibele, Basile F. E. Curchod
A molecular perspective on Tully models for nonadiabatic dynamics
Phys. Chem. Chem. Phys. 22, 15183-15196, (2020)
88. Lea M. Ibele, Pedro A. Sánchez-Murcia, Sebastian Mai, Juan J. Nogueira, Leticia González
Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics
J. Phys. Chem. Lett. 11, 7483-7488, (2020)
87. Vladislav Kochetov, Huihui Wang, Sergey I. Bokarev
Effect of chemical structure on the ultrafast spin dynamics in core-excited states
J. Chem. Phys. 153, 044304, (2020)
86. Lea M. Ibele, Basile F. E. Curchod
A molecular perspective on Tully models for nonadiabatic dynamics
Phys. Chem. Chem. Phys. 22, 15183-15196, (2020)
85. Ya-zhen Li, Jia-wei Yang, Lily Makroni, Wen-liang Wang, Feng-yi Liu
Photodynamics of methyl-vinyl Criegee intermediate: Different conical intersections govern the fates of syn/anti configurations
Chinese Journal of Chemical Physics 33, 595-602, (2020)
84. Yusong Liu, Tamás Rozgonyi, Philipp Marquetand, Thomas Weinacht
Excited-state dynamics of CH2I2 and CH2IBr studied with UV-pump VUV-probe momentum-resolved photoion spectroscopy
J. Chem. Phys. 153, 184304, (2020)
83. Yusong Liu, Spencer L. Horton, Jie Yang, J. Pedro F. Nunes, Xiaozhe Shen, Thomas J. A. Wolf, Ruaridh Forbes, Chuan Cheng, Bryan Moore, Martin Centurion, Kareem Hegazy, Renkai Li, Ming-Fu Lin, Albert Stolow, Paul Hockett, Tamás Rozgonyi, Philipp Marquetand, Xijie Wang, Thomas Weinacht
Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction
Phys. Rev. X 10, 021016, (2020)
82. Sebastian Mai, Maximilian F. S. J. Menger, Marco Marazzi, Dario L. Stolba, Antonio Monari, Leticia González
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$(Dmp)(His124)(Trp122)]$$^+$$ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study
Theor Chem Acc 139, 65, (2020)
81. Jesper Norell, Michael Odelius, Morgane Vacher
Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways
Structural Dynamics 7, 024101, (2020)
80. Antonio Prlj, Lea M. Ibele, Emanuele Marsili, Basile F. E. Curchod
On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds
J. Phys. Chem. Lett. 11, 5418-5425, (2020)
79. Yinan Shu, Linyao Zhang, Shaozeng Sun, Donald G. Truhlar
Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics
J. Chem. Theory Comput. 16, 4098-4106, (2020)
78. Yinan Shu, Linyao Zhang, Sebastian Mai, Shaozeng Sun, Leticia González, Donald G. Truhlar
Implementation of Coherent Switching with Decay of Mixing into the SHARC Program
J. Chem. Theory Comput. 16, 3464-3475, (2020)
77. Francesco Talotta, Martial Boggio‐Pasqua, Leticia González
Early Relaxation Dynamics in the Photoswitchable Complex trans ‐[RuCl(NO)(py) 4 ] 2+
Chem. Eur. J. 26, 11522-11528, (2020)
76. Gang Wang, Yazhen Li, Tingting Song, Congdi Shang, Jiawei Yang, Makroni Lily, Yu Fang, Fengyi Liu
Fluorescence Toggling Mechanism of Photochromic Phenylhydrazones: N–N Single Bond Rotation-Assisting E/Z Photoisomerization Differs from Imine
J. Phys. Chem. A 124, 6411-6419, (2020)
75. Julia Westermayr, Michael Gastegger, Philipp Marquetand
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics
J. Phys. Chem. Lett. 11, 3828-3834, (2020)
74. J. Westermayr, P. Marquetand
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space
J. Chem. Phys. 153, 154112, (2020)
73. J. Patrick Zobel, Olga S. Bokareva, Peter Zimmer, Christoph Wölper, Matthias Bauer, Leticia González
Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer
Inorg. Chem. 59, 14666-14678, (2020)

 2019 

72. Darren Bellshaw, Russell S. Minns, Adam Kirrander
Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS2
Phys. Chem. Chem. Phys. 21, 14226-14237, (2019)
71. Felix Plasser, Sandra Gómez, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González
Highly efficient surface hopping dynamics using a linear vibronic coupling model
Phys. Chem. Chem. Phys. 21, 57-69, (2019)
70. Sandra Gómez, Lea M. Ibele, Leticia González
The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene
Phys. Chem. Chem. Phys. 21, 4871-4878, (2019)
69. Mostafa Abedi, Mátyás Pápai, Kurt V. Mikkelsen, Niels E. Henriksen, Klaus B. Møller
Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction
J. Phys. Chem. Lett. 10, 3944-3949, (2019)
68. Jun Cao, Dong-Chu Chen
Disulfide bond photochemistry: the effects of higher excited states and different molecular geometries on disulfide bond cleavage
Phys. Chem. Chem. Phys. 21, 4176-4183, (2019)
67. Paulami Ghosh, Debashree Ghosh
Non-radiative decay of an eumelanin monomer: to be or not to be planar
Phys. Chem. Chem. Phys. 21, 6635-6642, (2019)
66. Sandra Gómez, Moritz Heindl, András Szabadi, Leticia González
From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters
J. Phys. Chem. A 123, 8321-8332, (2019)
65. Sandra Gómez, Lea M. Ibele, Leticia González
The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene
Phys. Chem. Chem. Phys. 21, 4871-4878, (2019)
64. Moritz Heindl, Leticia González
A XMS-CASPT2 non-adiabatic dynamics study on pyrrole
Computational and Theoretical Chemistry 1155, 38-46, (2019)
63. Spencer L. Horton, Yusong Liu, Ruaridh Forbes, Varun Makhija, Rune Lausten, Albert Stolow, Paul Hockett, Philipp Marquetand, Tamás Rozgonyi, Thomas Weinacht
Excited state dynamics of CH2I2 and CH2BrI studied with UV pump VUV probe photoelectron spectroscopy
J. Chem. Phys. 150, 174201, (2019)
62. Sebastian Mai, Anna-Patricia Wolf, Leticia González
Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable
J. Chem. Theory Comput. 15, 3730-3742, (2019)
61. Sebastian Mai, Andrew J. Atkins, Felix Plasser, Leticia González
The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde
J. Chem. Theory Comput. 15, 3470-3480, (2019)
60. Sebastian Mai, Leticia González
Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution
Chem. Sci. 10, 10405-10411, (2019)
59. Benoit Mignolet, Basile F. E. Curchod
Excited-State Molecular Dynamics Triggered by Light Pulses—Ab Initio Multiple Spawning vs Trajectory Surface Hopping
J. Phys. Chem. A 123, 3582-3591, (2019)
58. M. Nazari, C. D. Bösch, A. Rondi, A. Francés-Monerris, M. Marazzi, E. Lognon, M. Gazzetto, S. M. Langenegger, R. Häner, T. Feurer, A. Monari, A. Cannizzo
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
Phys. Chem. Chem. Phys. 21, 16981-16988, (2019)
57. Felix Plasser, Sebastian Mai, Maria Fumanal, Etienne Gindensperger, Chantal Daniel, Leticia González
Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes
J. Chem. Theory Comput. 15, 5031-5045, (2019)
56. Jennifer M. Ruddock, Haiwang Yong, Brian Stankus, Wenpeng Du, Nathan Goff, Yu Chang, Asami Odate, Andrés Moreno Carrascosa, Darren Bellshaw, Nikola Zotev, Mengning Liang, Sergio Carbajo, Jason Koglin, Joseph S. Robinson, Sébastien Boutet, Adam Kirrander, Michael P. Minitti, Peter M. Weber
A deep UV trigger for ground-state ring-opening dynamics of 1,3-cyclohexadiene
Sci. Adv. 5, , (2019)
55. Eduarda Sangiogo Gil, Bruno Bercini de Araújo, Paulo F. B. Gonçalves
CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1H-1,2,3-triazole photolysis
Phys. Chem. Chem. Phys. 21, 25809-25819, (2019)
54. Brian Stankus, Haiwang Yong, Nikola Zotev, Jennifer M. Ruddock, Darren Bellshaw, Thomas J. Lane, Mengning Liang, Sébastien Boutet, Sergio Carbajo, Joseph S. Robinson, Wenpeng Du, Nathan Goff, Yu Chang, Jason E. Koglin, Michael P. Minitti, Adam Kirrander, Peter M. Weber
Ultrafast X-ray scattering reveals vibrational coherence following Rydberg excitation
Nat. Chem. 11, 716-721, (2019)
53. Elliot J. Taffet, Benjamin G. Lee, Zi S. D. Toa, Natalie Pace, Garry Rumbles, June Southall, Richard J. Cogdell, Gregory D. Scholes
Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States
J. Phys. Chem. B 123, 8628-8643, (2019)
52. Elliot J. Taffet, Benjamin G. Lee, Zi S. D. Toa, Natalie Pace, Garry Rumbles, June Southall, Richard J. Cogdell, Gregory D. Scholes
Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States
J. Phys. Chem. B 123, 8628-8643, (2019)
51. Hongjuan Wang, Qianqian Gong, Gang Wang, Jingshuang Dang, Fengyi Liu
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
J. Chem. Theory Comput. 15, 5440-5447, (2019)
50. Han Wang, Michael Odelius, David Prendergast
A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation
J. Chem. Phys. 151, 124106, (2019)
49. Julia Westermayr, Michael Gastegger, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González, Philipp Marquetand
Machine learning enables long time scale molecular photodynamics simulations
Chem. Sci. 10, 8100-8107, (2019)
48. Wanghuai Zhou, Arkajit Mandal, Pengfei Huo
Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations
J. Phys. Chem. Lett. 10, 7062-7070, (2019)
47. J. Patrick Zobel, Leticia González
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
ChemPhotoChem 3, 833-845, (2019)
46. J. Patrick Zobel, Juan J. Nogueira, Leticia González
Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene
Phys. Chem. Chem. Phys. 21, 13906-13915, (2019)

 2018 

45. Jun Cao
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
Journal of Molecular Structure 1172, 17-24, (2018)
44. Martina De Vetta, Leticia González, Inés Corral
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
ChemPhotoChem 3, 727-738, (2018)
43. Spencer L. Horton, Yusong Liu, Pratip Chakraborty, Philipp Marquetand, Tamás Rozgonyi, Spiridoula Matsika, Thomas Weinacht
Strong-field- versus weak-field-ionization pump-probe spectroscopy
Phys. Rev. A 98, 053416, (2018)
42. Yazhen Li, Qianqian Gong, Ling Yue, Wenliang Wang, Fengyi Liu
Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics
J. Phys. Chem. Lett. 9, 978-981, (2018)
41. Sebastian Mai, Abed Mohamadzade, Philipp Marquetand, Leticia González, Susanne Ullrich
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
Molecules 23, 2836, (2018)
40. Maximilian F. S. J. Menger, Felix Plasser, Benedetta Mennucci, Leticia González
Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme
J. Chem. Theory Comput. 14, 6139-6148, (2018)
39. Maria G. Moreno-Armenta, Harrison Rojak Pearce, Pierre Winter, Andrew L. Cooksy
Computational search for metastable high-spin C5Hn (n = 4, 5, 6) species
Computational and Theoretical Chemistry 1140, 1-6, (2018)
38. Marta L. Murillo-Sánchez, Sonia Marggi Poullain, Juan J. Bajo, María E. Corrales, Jesús González-Vázquez, Ignacio R. Solá, Luis Bañares
Halogen-atom effect on the ultrafast photodissociation dynamics of the dihalomethanes CH2ICl and CH2BrI
Phys. Chem. Chem. Phys. 20, 20766-20778, (2018)
37. Alessandra Puglisi, Tsveta Miteva, Eugene T. Kennedy, Jean-Paul Mosnier, Jean-Marc Bizau, Denis Cubaynes, Nicolas Sisourat, Stéphane Carniato
X-ray photochemistry of carbon hydride molecular ions
Phys. Chem. Chem. Phys. 20, 4415-4421, (2018)
36. Marin Sapunar, Tarek Ayari, Nađa Došlić
Comparative study of the photodynamics of malonaldehyde and acetylacetone
Chemical Physics 515, 622-627, (2018)
35. Thomas Schnappinger, Marco Marazzi, Sebastian Mai, Antonio Monari, Leticia González, Regina de Vivie-Riedle
Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene
J. Chem. Theory Comput. 14, 4530-4540, (2018)
34. R. J. Squibb, M. Sapunar, A. Ponzi, R. Richter, A. Kivimäki, O. Plekan, P. Finetti, N. Sisourat, V. Zhaunerchyk, T. Marchenko, L. Journel, R. Guillemin, R. Cucini, M. Coreno, C. Grazioli, M. Di Fraia, C. Callegari, K. C. Prince, P. Decleva, M. Simon, J. H. D. Eland, N. Došlić, R. Feifel, M. N. Piancastelli
Acetylacetone photodynamics at a seeded free-electron laser
Nat Commun 9, 63, (2018)
33. J. Patrick Zobel, Juan J. Nogueira, Leticia González
Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
Chem. Eur. J. 24, 5379-5387, (2018)

 2017 

32. Andrew J. Atkins, Leticia González
Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
J. Phys. Chem. Lett. 8, 3840-3845, (2017)
31. Darren Bellshaw, Daniel A. Horke, Adam D. Smith, Hannah M. Watts, Edward Jager, Emma Springate, Oliver Alexander, Cephise Cacho, Richard T. Chapman, Adam Kirrander, Russell S. Minns
Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2
Chemical Physics Letters 683, 383-388, (2017)
30. Antonio Carlos Borin, Sebastian Mai, Philipp Marquetand, Leticia González
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
Phys. Chem. Chem. Phys. 19, 5888-5894, (2017)
29. Sebastian Mai, Martin Richter, Philipp Marquetand, Leticia González
The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping
Chemical Physics 482, 9-15, (2017)
28. Sebastian Mai, Felix Plasser, Mathias Pabst, Frank Neese, Andreas Köhn, Leticia González
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method
The Journal of Chemical Physics 147, 184109, (2017)
27. M.L. Murillo-Sánchez, S. Marggi Poullain, J. González-Vázquez, M.E. Corrales, G. Balerdi, L. Bañares
Femtosecond photodissociation dynamics of chloroiodomethane in the first absorption band
Chemical Physics Letters 683, 22-28, (2017)
26. Francesca Peccati, Sebastian Mai, Leticia González
Insights into the deactivation of 5-bromouracil after ultraviolet excitation
Phil. Trans. R. Soc. A. 375, 20160202, (2017)
25. Marek Pederzoli, Jiří Pittner
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
The Journal of Chemical Physics 146, 114101, (2017)
24. Thomas Schnappinger, Patrick Kölle, Marco Marazzi, Antonio Monari, Leticia González, Regina de Vivie-Riedle
Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing
Phys. Chem. Chem. Phys. 19, 25662-25670, (2017)
23. Faady M. Siouri, Samuel Boldissar, Jacob A. Berenbeim, Mattanjah S. de Vries
Excited State Dynamics of 6-Thioguanine
J. Phys. Chem. A 121, 5257-5266, (2017)
22. Shoutian Sun, Benoit Mignolet, Lin Fan, Wen Li, Raphael D. Levine, Francoise Remacle
Nuclear Motion Driven Ultrafast Photodissociative Charge Transfer of the PENNA Cation: An Experimental and Computational Study
J. Phys. Chem. A 121, 1442-1447, (2017)
21. Clemens Rauer, Juan J. Nogueira, Philipp Marquetand, Leticia González
Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
Monatsh Chem 149, 1-9, (2017)

 2016 

20. Ambar Banerjee, Debabrata Halder, Gaurab Ganguly, Ankan Paul
Deciphering the cryptic role of a catalytic electron in a photochemical bond dissociation using excited state aromaticity markers
Phys. Chem. Chem. Phys. 18, 25308-25314, (2016)
19. Jun Cao, Zhi-Zhong Xie, Xiaodong Yu
Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study
Chemical Physics 474, 25-35, (2016)
18. Sebastian Mai, Philipp Marquetand, Leticia González
Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
J. Phys. Chem. Lett. 7, 1978-1983, (2016)
17. Sebastian Mai, Marvin Pollum, Lara Martínez-Fernández, Nicholas Dunn, Philipp Marquetand, Inés Corral, Carlos E. Crespo-Hernández, Leticia González
The origin of efficient triplet state population in sulfur-substituted nucleobases
Nat Commun 7, 13077, (2016)
16. Marco Marazzi, Sebastian Mai, Daniel Roca-Sanjuán, Mickaël G. Delcey, Roland Lindh, Leticia González, Antonio Monari
Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
J. Phys. Chem. Lett. 7, 622-626, (2016)
15. Martin Richter, Benjamin P. Fingerhut
Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation
J. Chem. Theory Comput. 12, 3284-3294, (2016)
14. Matthias Ruckenbauer, Sebastian Mai, Philipp Marquetand, Leticia González
Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil
The Journal of Chemical Physics 144, 074303, (2016)
13. Clemens Rauer, Juan J. Nogueira, Philipp Marquetand, Leticia González
Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
J. Am. Chem. Soc. 138, 15911-15916, (2016)

 2015 

12. Carlos E. Crespo-Hernández, Lara Martínez-Fernández, Clemens Rauer, Christian Reichardt, Sebastian Mai, Marvin Pollum, Philipp Marquetand, Leticia González, Inés Corral
Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives
J. Am. Chem. Soc. 137, 4368-4381, (2015)
11. Sebastian Mai, Philipp Marquetand, Leticia González
A general method to describe intersystem crossing dynamics in trajectory surface hopping
Int. J. Quantum Chem. 115, 1215-1231, (2015)
10. Lara Martínez-Fernández, Jesús González-Vázquez, Leticia González, Inés Corral
Time-Resolved Insight into the Photosensitized Generation of Singlet Oxygen in Endoperoxides
J. Chem. Theory Comput. 11, 406-414, (2015)

 2014 

9. Leticia González, Philipp Marquetand, Martin Richter, Jesús González-Vázquez, Ignacio Sola
Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics
Ultrafast Phenomena in Molecular Sciences , 145-170, (2014)
8. Sebastian Mai, Philipp Marquetand, Leticia González
Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
The Journal of Chemical Physics 140, 204302, (2014)
7. María E. Corrales, Vincent Loriot, Garikoitz Balerdi, Jesús González-Vázquez, Rebeca de Nalda, Luis Bañares, Ahmed H. Zewail
Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction
Phys. Chem. Chem. Phys. 16, 8812, (2014)
6. Martin Richter, Sebastian Mai, Philipp Marquetand, Leticia González
Ultrafast intersystem crossing dynamics in uracil unravelled byab initiomolecular dynamics
Phys. Chem. Chem. Phys. 16, 24423-24436, (2014)

 2013 

5. Sebastian Mai, Philipp Marquetand, Martin Richter, Jesús González-Vázquez, Leticia González
Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
ChemPhysChem 14, 2920-2931, (2013)

 2012 

4. Juan José Bajo, Jesús González-Vázquez, Ignacio R. Sola, Jesus Santamaria, Martin Richter, Philipp Marquetand, Leticia González
Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses
J. Phys. Chem. A 116, 2800-2807, (2012)
3. Martin Richter, Philipp Marquetand, Jesús González-Vázquez, Ignacio Sola, Leticia González
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
J. Phys. Chem. Lett. 3, 3090-3095, (2012)

 2011 

2. Philipp Marquetand, Martin Richter, Jesús González-Vázquez, Ignacio Sola, Leticia González
Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields
Faraday Discuss. 153, 261, (2011)
1. Martin Richter, Philipp Marquetand, Jesús González-Vázquez, Ignacio Sola, Leticia González
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
J. Chem. Theory Comput. 7, 1253-1258, (2011)