Publications containing SHARC

Important methodological publications on the SHARC surface hopping approach:

Other relevant methodological publications:

Important publications on the method contributions by the Truhlar group (University of Minnesota):

  • M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar
    What is the Best Semiclassical Method for Photochemical Dynamics in Systems with Conical Intersections?
    J. Chem. Phys., 109, 3321-3345 (1998).
  • A. W. Jasper, and D. G. Truhlar
    Fewest-Switches with Time Uncertainty: A Modified Trajectory Surface-Hopping Algorithm with Better Accuracy for Classically Forbidden Electronic Transitions
     J. Chem. Phys., 116,  5424-5431 (2001).
  • C. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar
    Coherent Switching with Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born-Oppenheimer Trajectories
    J. Chem. Phys., 121, 7658-7670 (2004).
  • Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, and D. G. Truhlar
    Implementation of Coherent Switching with Decay of Mixing in the SHARC program
    J. Chem. Theory Comput., 16, 3464-3475 (2020).
  • Y. Shu, L. Zhang, S. Sun, and D. G. Truhlar
    Time-Derivative Couplings in Electronically Nonadiabatic Dynamics Based on a Self-Consistent Potential
    J. Chem. Theory Comput., 16, 4098-4106 (2020).
  • Y. Shu, L. Zhang, Z. Varga, K. A. Parker, S. Kanchanakungwankul, S. Sun, and D. G. Truhlar
    Conservation of Angular Momentum in Direct Nonadiabatic Dynamics
    J. Phys. Chem. Lett., 11, 1135-1140 (2020).
  • Y. Shu, L. Zhang, X. Chen, S. Sun, Y. Huang, and D. G. Truhlar
    Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping
    J. Chem. Theory Comput., 18, 1320-1328 (2022).
  • X. Zhao, Y. Shu, L. Zhang, X. Xu, and D. G. Truhlar
    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
    J. Chem. Theory Comput., 23, 1672-1685 (2023).
  • Y. Shu, L. Zhang, D. Wu, X. Chen, S. Sun, and D. G. Truhlar
    New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
    Accepted in J. Chem. Theory Comput. (2023)

A list of publications presenting research where the SHARC code has been employed is found below (also as bibtex file):

P. Marquetand, M. Richter, J. González-Vázquez, I. Sola,
L. González:
“Nonadiabatic ab initio
molecular dynamics including spin orbit coupling and laser
. Faraday Discuss., 153, 261 (2011).

M. Richter, P. Marquetand, J. González-Vázquez, I. Sola,
L. González:
“SHARC: ab Initio
Molecular Dynamics with Surface Hopping in the Adiabatic Representation
Including Arbitrary Couplings”
. J. Chem. Theory Comput., 7,
1253-1258 (2011).

J. J. Bajo, J. González-Vázquez, I. R. Sola, J. Santamaria,
M. Richter, P. Marquetand, L. González:
“Mixed Quantum-Classical
Dynamics in the Adiabatic Representation To Simulate Molecules Driven by
Strong Laser Pulses”
. J. Phys. Chem. A, 116, 2800-2807

M. Richter, P. Marquetand, J. González-Vázquez, I. Sola,
L. González:
“Femtosecond Intersystem
Crossing in the DNA Nucleobase Cytosine”
. J. Phys. Chem. Lett.,
3, 3090-3095 (2012).

S. Mai, P. Marquetand, M. Richter, J. González-Vázquez,
L. González:
“Singlet and Triplet
Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine”
ChemPhysChem, 14, 2920-2931 (2013).

M. E. Corrales, V. Loriot, G. Balerdi, J. González-Vázquez,
R. de Nalda, L. Bañares, A. H. Zewail:
“Structural dynamics
effects on the ultrafast chemical bond cleavage of a photodissociation
. Phys. Chem. Chem. Phys., 16, 8812 (2014).

L. González, P. Marquetand, M. Richter, J. González-Vázquez,
I. Sola:
Laser-Induced Processes Described by Ab Initio Molecular Dynamics”
. In
Springer Series in Chem. Phys., 145-170, Springer International
Publishing (2014).

S. Mai, P. Marquetand, L. 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”
J. Chem. Phys., 140, 204 302 (2014).

M. Richter, S. Mai, P. Marquetand, L. González:
“Ultrafast intersystem
crossing dynamics in uracil unravelled by ab initio molecular dynamics”
Phys. Chem. Chem. Phys., 16, 24 423-24 436 (2014).

C. E. Crespo-Hernández, L. Martínez-Fernández, C. Rauer,
C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. González, I. Corral:
“Electronic and Structural
Elements That Regulate the Excited-State Dynamics in Purine Nucleobase
. J. Am. Chem. Soc., 137, 4368-4381 (2015).

S. Mai, P. Marquetand, L. González:
“A general method to
describe intersystem crossing dynamics in trajectory surface hopping”
Int. J. Quantum Chem., 115, 1215-1231 (2015).

L. Martínez-Fernández, J. González-Vázquez,
L. González, I. Corral:
“Time-Resolved Insight
into the Photosensitized Generation of Singlet Oxygen in Endoperoxides”
J. Chem. Theory Comput., 11, 406-414 (2015).

A. Banerjee, D. Halder, G. Ganguly, A. Paul:
“Deciphering the cryptic
role of a catalytic electron in a photochemical bond dissociation using
excited state aromaticity markers”
. Phys. Chem. Chem. Phys.,
18, 25 308-25 314 (2016).

J. Cao, Z.-Z. Xie, X. Yu:
dynamics of oxazole: A combined electronic structure calculations and dynamic
simulations study”
. Chem. Phys., 474, 25-35 (2016).

S. Mai, P. Marquetand, L. González:
Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A
Time-Dependent Picture”
. J. Phys. Chem. Lett., 7, 1978-1983

S. Mai, M. Pollum, L. Martínez-Fernández, N. Dunn, P. Marquetand,
I. Corral, C. E. Crespo-Hernández, L. González:
“The origin of efficient
triplet state population in sulfur-substituted nucleobases”
. Nat.
, 7 (2016).

M. Marazzi, S. Mai, D. Roca-Sanjuán, M. G. Delcey, R. Lindh,
L. González, A. Monari:
Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping
. J. Phys. Chem. Lett., 7, 622-626 (2016).

M. Richter, B. 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).

M. Ruckenbauer, S. Mai, P. Marquetand, L. González:
“Photoelectron spectra of
2-thiouracil, 4-thiouracil, and 2,4-dithiouracil”
. J. Chem. Phys.,
144, 074 303 (2016).

A. J. Atkins, L. González:
Surface-Hopping Dynamics Including Intersystem Crossing in
. J. Phys. Chem. Lett., 8, 3840-3845

D. Bellshaw, D. A. Horke, A. D. Smith, H. M. Watts, E. Jager, E. Springate,
O. Alexander, C. Cacho, R. T. Chapman, A. Kirrander, R. S. Minns:
surface hopping and multiphoton ionisation study of the photodissociation
dynamics of CS2”
. Chem. Phys. Letters, 683, 383-388

A. C. Borin, S. Mai, P. Marquetand, L. González:
“Ab initio molecular
dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine”
Phys. Chem. Chem. Phys., 19, 5888-5894 (2017).

S. Mai, M. Richter, P. Marquetand, L. González:
“The DNA
nucleobase thymine in motion Intersystem crossing simulated
with surface hopping”
. Chem. Phys., 482, 9-15 (2017).

S. Mai, F. Plasser, M. Pabst, F. Neese, A. Kön, L. González:
“Surface hopping dynamics
including intersystem crossing using the algebraic diagrammatic construction
. J. Chem. Phys., 147, 184 109 (2017).

M. Murillo-Sánchez, S. M. Poullain, J. González-Vázquez,
M. Corrales, G. Balerdi, L. Bañares:
photodissociation dynamics of chloroiodomethane in the first absorption
. Chem. Phys. Letters, 683, 22-28 (2017).

F. Peccati, S. Mai, L. González:
“Insights into the
deactivation of 5-bromouracil after ultraviolet excitation”
. Phil.
Trans. R. Soc. A
, 375, 20160 202 (2017).

M. Pederzoli, J. Pittner: “A
new approach to molecular dynamics with non-adiabatic and spin-orbit effects
with applications to QM/MM simulations of thiophene and selenophene”
J. Chem. Phys., 146, 114 101 (2017).

C. Rauer, J. J. Nogueira, P. Marquetand, L. González:
“Cyclobutane Thymine
Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics”
J. Am. Chem. Soc., 138, 15 911-15 916 (2016).

T. Schnappinger, P. Kölle, M. Marazzi, A. Monari, L. González,
R. de Vivie-Riedle: “Ab
initio molecular dynamics of thiophene: the interplay of internal conversion
and intersystem crossing”
. Phys. Chem. Chem. Phys., 19,
25 662-25 670 (2017).

F. M. Siouri, S. Boldissar, J. A. Berenbeim, M. S. de Vries:
“Excited State
Dynamics of 6-Thioguanine”
. J. Phys. Chem. A, 121,
5257-5266 (2017).

S. Sun, B. Mignolet, L. Fan, W. Li, R. D. Levine, F. 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).

D. Bellshaw, R. S. Minns, A. Kirrander:
“Correspondence between
electronic structure calculations and simulations: nonadiabatic dynamics in
. Phys. Chem. Chem. Phys., 21, 14 226-14 237

J. 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”
J. Mol. Struct., 1172, 17-24 (2018).

M. DeVetta, L. González, I. 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).

S. L. Horton, Y. Liu, P. Chakraborty, P. Marquetand, T. Rozgonyi, S. Matsika,
T. Weinacht:
versus weak-field-ionization pump-probe spectroscopy”
. Phys. Rev. A,
98 (2018).

Y. Li, Q. Gong, L. Yue, W. Wang, F. Liu:
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

S. Mai, A. Mohamadzade, P. Marquetand, L. González, S. Ullrich:
“Simulated and
Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing
Dynamics in 2-Thiouracil”
. Molecules, 23, 2836 (2018).

M. F. S. J. Menger, F. Plasser, B. Mennucci, L. González:
“Surface Hopping
within an Exciton Picture. An Electrostatic Embedding Scheme”
. J.
Chem. Theory Comput.
, 14, 6139-6148 (2018).

M. G. Moreno-Armenta, H. R. Pearce, P. Winter, A. L. Cooksy:
search for metastable high-spin C5Hn (n = 4, 5, 6) species”
. Comput.
Theor. Chem.
, 1140, 1-6 (2018).

M. L. Murillo-Sánchez, S. M. Poullain, J. J. Bajo, M. E. Corrales,
J. González-Vázquez, I. R. Solá, L. Bañares:
“Halogen-atom effect on
the ultrafast photodissociation dynamics of the dihalomethanes CH2ICl
and CH2BrI”
. Phys. Chem. Chem. Phys., 20,
20 766-20 778 (2018).

F. Plasser, S. Gómez, M. F. S. J. Menger, S. Mai, L. González:
“Highly efficient surface
hopping dynamics using a linear vibronic coupling model”
. Phys. Chem.
Chem. Phys.
, 21, 57-69 (2019).

A. Puglisi, T. Miteva, E. T. Kennedy, J.-P. Mosnier, J.-M. Bizau, D. Cubaynes,
N. Sisourat, S. Carniato:
“X-ray photochemistry of
carbon hydride molecular ions”
. Phys. Chem. Chem. Phys., 20,
4415-4421 (2018).

C. Rauer, J. J. Nogueira, P. Marquetand, L. González:
photosensitized thymine dimerization mediated by an exciton intermediate”
Monatsh. Chem., 149, 1-9 (2017).

S. Gómez, L. M. Ibele, L. 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).

M. Sapunar, T. Ayari, N. Dosli\’c:
study of the photodynamics of malonaldehyde and acetylacetone”
. Chem.
, 515, 622-627 (2018).

T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González,
R. de Vivie-Riedle:
Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of
Bithiophene and Terthiophene”
. J. Chem. Theory Comput., 14,
4530-4540 (2018).

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. D. Fraia, C. Callegari,
K. C. Prince, P. Decleva, M. Simon, J. H. D. Eland, N. Dosli\’c,
R. Feifel, M. N. Piancastelli:
photodynamics at a seeded free-electron laser”
. Nat. Commun.,
9 (2018).

J. P. Zobel, J. J. Nogueira, L. González:
“Mechanism of
Ultrafast Intersystem Crossing in 2-Nitronaphthalene”
. Chem. Eur. J.,
24, 5379-5387 (2018).

M. Abedi, M. Pápai, K. V. Mikkelsen, N. E. Henriksen, K. B. Møller:
“Mechanism of
Photoinduced Dihydroazulene Ring-Opening Reaction”
. J. Phys. Chem.
, 10, 3944-3949 (2019).

J. Cao, D.-C. 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).

A. Francés-Monerris, J. Carmona-García, A. U. Acuña, J. Z.
Dávalos, C. A. Cuevas, D. E. Kinnison, J. S. Francisco, A. Saiz-Lopez,
D. Roca-Sanjuán:
Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle
of Mercury”
. Angew. Chem. Int. Ed., 59, 7605-7610 (2020).

P. Ghosh, D. Ghosh:
“Non-radiative decay of
an eumelanin monomer: to be or not to be planar”
. Phys. Chem. Chem.
, 21, 6635-6642 (2019).

S. Gómez, M. Heindl, A. Szabadi, L. 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).

S. Gómez, L. M. Ibele, L. 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).

M. Heindl, L. González:
XMS-CASPT2 non-adiabatic dynamics study on pyrrole”
. Comput.
Theor. Chem.
, 1155, 38-46 (2019).

S. L. Horton, Y. Liu, R. Forbes, V. Makhija, R. Lausten, A. Stolow, P. Hockett,
P. Marquetand, T. Rozgonyi, T. Weinacht:
“Excited state dynamics of
CH2I2 and CH2BrI studied with UV pump VUV probe
photoelectron spectroscopy”
. J. Chem. Phys., 150, 174 201

S. Mai, A.-P. Wolf, L. González:
“Curious Case of
2-Selenouracil: Efficient Population of Triplet States and Yet Photostable”
J. Chem. Theory Comput., 15, 3730-3742 (2019).

S. Mai, A. J. Atkins, F. Plasser, L. González:
“The Influence of
the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of
. J. Chem. Theory Comput., 15, 3470-3480

S. Mai, L. González:
“Unconventional two-step
spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous
. Chem. Sci., 10, 10 405-10 411 (2019).

B. Mignolet, B. F. E. Curchod:
Molecular Dynamics Triggered by Light Pulses Ab Initio Multiple
Spawning vs Trajectory Surface Hopping”
. J. Phys. Chem. A,
123, 3582-3591 (2019).

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,
16 981-16 988 (2019).

F. Plasser, S. Mai, M. Fumanal, E. Gindensperger, C. Daniel, L. 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).

J. M. Ruddock, H. Yong, B. Stankus, W. Du, N. Goff, Y. Chang, A. Odate, A. M.
Carrascosa, D. Bellshaw, N. Zotev, M. Liang, S. Carbajo, J. Koglin, J. S.
Robinson, S. Boutet, A. Kirrander, M. P. Minitti, P. M. Weber:
“A deep UV trigger
for ground-state ring-opening dynamics of 1,3-cyclohexadiene”
. Sci.
, 5 (2019).

E. S. Gil, B. B. de Araújo, P. F. B. Gonçalves:
non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic
states of 1H-1,2,3-triazole photolysis”
. Phys. Chem. Chem. Phys.,
21, 25 809-25 819 (2019).

B. Stankus, H. Yong, N. Zotev, J. M. Ruddock, D. Bellshaw, T. J. Lane,
M. Liang, S. Boutet, S. Carbajo, J. S. Robinson, W. Du, N. Goff, Y. Chang,
J. E. Koglin, M. P. Minitti, A. Kirrander, P. M. Weber:
“Ultrafast X-ray
scattering reveals vibrational coherence following Rydberg excitation”
Nat. Chem., 11, 716-721 (2019).

E. J. Taffet, B. G. Lee, Z. S. D. Toa, N. Pace, G. Rumbles, J. Southall, R. J.
Cogdell, G. D. Scholes:
“Carotenoid Nuclear
Reorganization and Interplay of Bright and Dark Excited States”
. J.
Phys. Chem. B
, 123, 8628-8643 (2019).

H. Wang, Q. Gong, G. Wang, J. Dang, F. 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).

H. Wang, M. Odelius, D. Prendergast:
“A combined
multi-reference pump-probe simulation method with application to XUV
signatures of ultrafast methyl iodide photodissociation”
. J. Chem.
, 151, 124 106 (2019).

J. Westermayr, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González,
P. Marquetand: “Machine
learning enables long time scale molecular photodynamics simulations”
Chem. Sci., 10, 8100-8107 (2019).

W. Zhou, A. Mandal, P. Huo:
Scheme for Nonadiabatic On-the-Fly Simulations”
. J. Phys. Chem.
, 10, 7062-7070 (2019).

J. P. Zobel, L. González:
Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules
on a Picosecond Time Scale”
. ChemPhotoChem, 3, 833-845

J. P. Zobel, J. J. Nogueira, L. González:
Wigner phase-space sampling and temperature effects on the excited-state
dynamics of 2-nitronaphthalene”
. Phys. Chem. Chem. Phys.,
21, 13 906-13 915 (2019).

O. S. Bokareva, O. Baig, M. J. Al-Marri, O. Kühn, L. 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,
27 605-27 616 (2020).

J. Cao, D. 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, 10 924-10 933 (2020).

P. Chakraborty, Y. Liu, T. Weinacht, S. Matsika:
“Effect of dynamic
correlation on the ultrafast relaxation of uracil in the gas phase”
Faraday Discuss., 228, 266-285 (2021).

K. F. Chang, M. Reduzzi, H. Wang, S. M. Poullain, Y. Kobayashi, L. Barreau,
D. Prendergast, D. M. Neumark, S. R. Leone:
electronic state-switching at conical intersections in alkyl iodides by
ultrafast XUV transient absorption spectroscopy”
. Nat. Commun.,
11 (2020).

D. Cho, J. R. Rouxel, S. Mukamel:
X-ray Resonant Raman Spectroscopy of Conical Intersections in Thiophenol”
J. Phys. Chem. Lett., 11, 4292-4297 (2020).

J. Delgado, M. Lara-Astiaso, J. González-Vázquez, P. Decleva,
A. Palacios, F. Martín:
“Molecular fragmentation
as a way to reveal early electron dynamics induced by attosecond pulses”
Faraday Discuss., 228, 349-377 (2021).

A. Francés-Monerris, M. Lineros-Rosa, M. A. Miranda, V. Lhiaubet-Vallet,
A. Monari: “Photoinduced
intersystem crossing in DNA oxidative lesions and epigenetic
. Chem. Commun., 56, 4404-4407 (2020).

Q. Gong, Y. Li, F. Liu:
surface-hopping dynamics of light-driven imine switches”
. Chem. Phys.
, 751, 137 506 (2020).

P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella-Velidou, W. E.
Ernst, L. González, M. Koch:
Ultrafast Population Transfer between Nearly Degenerate Electronic States”
J. Phys. Chem. Lett., 11, 1443-1449 (2020).

L. M. Ibele, B. F. E. Curchod:
“A molecular perspective
on Tully models for nonadiabatic dynamics”
. Phys. Chem. Chem. Phys.,
22, 15 183-15 196 (2020).

L. M. Ibele, P. A. Sánchez-Murcia, S. Mai, J. J. Nogueira,
L. González:
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).

V. Kochetov, H. Wang, S. I. Bokarev:
“Effect of chemical
structure on the ultrafast spin dynamics in core-excited states”
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Chem. Phys.
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L. M. Ibele, B. F. E. Curchod:
“A molecular perspective
on Tully models for nonadiabatic dynamics”
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22, 15 183-15 196 (2020).

Y. zhen Li, J. wei Yang, L. Makroni, W. liang Wang, F. yi Liu:
of methyl-vinyl Criegee intermediate: Different conical intersections govern
the fates of syn/anti configurations”
. Chin. J. Chem. Phys.,
33, 595-602 (2020).

Y. Liu, T. Rozgonyi, P. Marquetand, T. Weinacht:
“Excited-state dynamics of
CH2I2 and CH2IBr studied with UV-pump VUV-probe
momentum-resolved photoion spectroscopy”
. J. Chem. Phys.,
153, 184 304 (2020).

Y. Liu, S. L. Horton, J. Yang, J. P. F. Nunes, X. Shen, T. J. Wolf, R. Forbes,
C. Cheng, B. Moore, M. Centurion, K. Hegazy, R. Li, M.-F. Lin, A. Stolow,
P. Hockett, T. Rozgonyi, P. Marquetand, X. Wang, T. Weinacht:
and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved
Photoelectron Spectroscopy and Ultrafast Electron Diffraction”
. Phys.
Rev. X
, 10 (2020).

S. Mai, M. F. S. J. Menger, M. Marazzi, D. L. Stolba, A. Monari,
L. González:
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 (2020).

J. Norell, M. Odelius, M. Vacher:
“Ultrafast dynamics of
photo-excited 2-thiopyridone: Theoretical insights into triplet state
population and proton transfer pathways”
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A. Prlj, L. M. Ibele, E. Marsili, B. F. E. Curchod:
“On the
Theoretical Determination of Photolysis Properties for Atmospheric Volatile
Organic Compounds”
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Y. Shu, L. Zhang, S. Sun, D. G. Truhlar:
Couplings for Self-Consistent Electronically Nonadiabatic Dynamics”
J. Chem. Theory Comput., 16, 4098-4106 (2020).

Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, D. G. Truhlar:
“Implementation of
Coherent Switching with Decay of Mixing into the SHARC Program”
. J.
Chem. Theory Comput.
, 16, 3464-3475 (2020).

F. Talotta, M. Boggio-Pasqua, L. González:
“Early Relaxation
Dynamics in the Photoswitchable Complex
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11 522-11 528 (2020).

G. Wang, Y. Li, T. Song, C. Shang, J. Yang, M. Lily, Y. Fang, F. Liu:
Toggling Mechanism of Photochromic Phenylhydrazones: N N Single
Bond Rotation-Assisting E/Z Photoisomerization Differs from Imine”
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Phys. Chem. A
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J. Westermayr, M. Gastegger, P. Marquetand:
SchNet and SHARC: The SchNarc Machine Learning Approach for
Excited-State Dynamics”
. J. Phys. Chem. Lett., 11,
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J. Westermayr, P. Marquetand:
“Deep learning for UV
absorption spectra with SchNarc: First steps toward transferability in
chemical compound space”
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J. P. Zobel, O. S. Bokareva, P. Zimmer, C. Wölper, M. Bauer,
L. González:
Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene
. Inorg. Chem., 59, 14 666-14 678 (2020).

A. M. A. Abdelgawwad, J. A. M. Xavier, D. Roca-Sanjuán, C. Viñas,
F. Teixidor, A. Francés-Monerris:
“Light-Induced On/Off
Switching of the Surfactant Character of the o-Cobaltabis(dicarbollide) Anion
with No Covalent Bond Alteration”
. Angew. Chem. Int. Ed.,
60, 25 753-25 757 (2021).

D. de Castro Araujo Valente, I. Borges, T. M. Cardozo:
“Nonradiative relaxation
mechanisms of the elusive silole molecule”
. Phys. Chem. Chem. Phys.,
23, 26 561-26 574 (2021).

D. Avagliano, M. Bonfanti, M. Garavelli, L. González:
Nonadiabatic Dynamics: the SHARC/COBRAMM Approach”
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Theory Comput.
, 17, 4639-4647 (2021).

J. Carmona-García, A. Francés-Monerris, C. A. Cuevas, T. Trabelsi,
A. Saiz-Lopez, J. S. Francisco, D. Roca-Sanjuán:
“Photochemistry and
Non-adiabatic Photodynamics of the HOSO Radical”
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, 143, 10 836-10 841 (2021).

J. Carmona-García, T. Trabelsi, A. Francés-Monerris, C. A. Cuevas,
A. Saiz-Lopez, D. Roca-Sanjuán, J. S. Francisco:
“Photochemistry of
HOSO2 and SO3 and Implications for the Production of Sulfuric
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M. J. Chithra, P. Nag, S. R. Vennapusa:
“Surface hopping dynamics
reveal ultrafast triplet generation promoted by
S1 T2 T1 spin-vibronic coupling in
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J. M. Cox, M. Bain, M. Kellogg, S. E. Bradforth, S. A. Lopez:
“Role of the Perfluoro
Effect in the Selective Photochemical Isomerization of Hexafluorobenzene”
J. Am. Chem. Soc., 143, 7002-7012 (2021).

N. Gessner, A. K. Bäck, J. Knorr, C. Nagel, P. Marquetand,
U. Schatzschneider, L. González, P. Nuernberger:
“Ultrafast photochemistry
of a molybdenum carbonyl nitrosyl complex with a
triazacyclononane coligand”
. Phys. Chem. Chem. Phys., 23,
24 187-24 199 (2021).

M. Heindl, J. Hongyan, S.-A. Hua, M. Oelschlegel, F. Meyer, D. Schwarzer,
L. González:
Dynamics of [Ru(S-S)bpy)(bpy)2]2+ to Form Long-Lived Localized
Triplet States”
. Inorg. Chem., 60, 1672-1682 (2021).

M. Heindl, L. González:
fewest-switches surface hopping in the presence of laser fields”
. J.
Chem. Phys.
, 154, 144 102 (2021).

E. R. Heller, J.-O. Joswig, G. Seifert:
“Exploring the
effects of quantum decoherence on the excited-state dynamics of molecular
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L. M. Ibele, Y. Lassmann, T. J. Martínez, B. F. E. Curchod:
(stochastic-selection) ab initio multiple spawning with trajectory surface
hopping for the photodynamics of cyclopropanone, fulvene, and dithiane”
J. Chem. Phys., 154, 104 110 (2021).

L. M. Ibele, B. F. E. Curchod:
“Dynamics near a conical
intersection A diabolical compromise for the approximations of ab
initio multiple spawning”
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J. W. L. Lee, D. S. Tikhonov, P. Chopra, S. Maclot, A. L. Steber, S. Gruet,
F. Allum, R. Boll, X. Cheng, S. Düsterer, B. Erk, D. Garg, L. He,
D. Heathcote, M. Johny, M. M. Kazemi, H. Köckert, J. Lahl, A. K. Lemmens,
D. Loru, R. Mason, E. Müller, T. Mullins, P. Olshin, C. Passow, J. Peschel,
D. Ramm, D. Rompotis, N. Schirmel, S. Trippel, J. Wiese, F. Ziaee, S. Bari,
M. Burt, J. Küpper, A. M. Rijs, D. Rolles, S. Techert, P. Eng-Johnsson,
M. Brouard, C. Vallance, B. Manschwetus, M. Schnell:
relaxation and fragmentation of polycyclic aromatic hydrocarbons investigated
in the ultrafast XUV-IR regime”
. Nat. Commun., 12

Z. Li, Y. Yang, T. Xu, H. Früchtl, T. Mourik, M. J. Paterson, Y. Shigeta,
S. R. Kirk, S. Jenkins:
“Next generation quantum
theory of atoms in molecules for the design of emitters exhibiting thermally
activated delayed fluorescence with laser irradiation”
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, 43, 206-214 (2021).

R. Losantos, A. Pasc, A. Monari:
“Don’t help them to bury
the light. The interplay between intersystem crossing and hydrogen transfer
in photoexcited curcumin revealed by surface-hopping dynamics”
. Phys.
Chem. Chem. Phys.
, 23, 24 757-24 764 (2021).

T. Matsubara: “Dynamic
Effects on the Product Distribution of the Photoreaction of
s-cis-1,3-Butadiene: A Nonadiabatic Molecular Dynamics Study”
. Bull.
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M. L. Murillo-Sánchez, G. Reitsma, S. M. Poullain,
P. Fernández-Milán, J. González-Vázquez, R. de Nalda,
F. Martín, M. J. J. Vrakking, O. Kornilov, L. Bañares:
XUV IR induced photodynamics in the methyl iodide cation”
New J. Phys., 23, 073 023 (2021).

P. Nag, N. Anand, S. R. Vennapusa:
“Ultrafast nonadiabatic
excited-state intramolecular proton transfer in 3-hydroxychromone: A surface
hopping approach”
. J. Chem. Phys., 155, 094 301 (2021).

M. Pápai, X. Li, M. M. Nielsen, K. B. Møller:
surface-hopping photoinduced dynamics from Rydberg states of
. Phys. Chem. Chem. Phys., 23,
10 964-10 977 (2021).

M. Pápai:
Low-Spin → High-Spin Mechanism of an Octahedral Fe(II) Complex
Revealed by Synergistic Spin-Vibronic Dynamics”
. Inorg. Chem.,
60, 13 950-13 954 (2021).

F. Rott, M. Reduzzi, T. Schnappinger, Y. Kobayashi, K. F. Chang, H. Timmers,
D. M. Neumark, R. de Vivie-Riedle, S. R. Leone:
“Ultrafast strong-field
dissociation of vinyl bromide: An attosecond transient absorption
spectroscopy and non-adiabatic molecular dynamics study”
. Struct.
, 8, 034 104 (2021).

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:
structure retrieval directly from laboratory-frame photoelectron spectra in
laser-induced electron diffraction”
. Nat. Commun., 12

V. Scutelnic, S. Tsuru, M. Pápai, Z. Yang, M. Epshtein, T. Xue,
E. Haugen, Y. Kobayashi, A. I. Krylov, K. B. Møller, S. Coriani, S. R.
Leone: “X-ray
transient absorption reveals the 1Au (nπ*) state of pyrazine in
electronic relaxation”
. Nat. Commun., 12 (2021).

S. Tamiya, S. Koh, Y. O. Nakagawa:
nonadiabatic couplings and Berry s phase by variational
quantum eigensolvers”
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P. Vindel-Zandbergen, L. M. Ibele, J.-K. Ha, S. K. Min, B. F. E. Curchod, N. T.
Maitra: “Study of
the Decoherence Correction Derived from the Exact Factorization Approach for
Nonadiabatic Dynamics”
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I. S. Vinklárek, J. Suchan, J. Rakovský, K. Moriová,
V. Poterya, P. Slavícek, M. Fárník:
“Energy partitioning and
spin orbit effects in the photodissociation of higher
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B. M. Weight, A. Mandal, P. Huo:
“Ab initio symmetric
quasi-classical approach to investigate molecular Tully models”
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Chem. Phys.
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J. Wen, S. Mai, L. Gonzalez:
Dynamics Simulations of a Light-Driven Molecular Motor in Solution”

A. M. Wernbacher, L. 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, 17 724-17 733 (2021).

H. Yong, X. Xu, J. M. Ruddock, B. Stankus, A. M. Carrascosa, N. Zotev,
D. Bellshaw, W. Du, N. Goff, Y. Chang, S. Boutet, S. Carbajo, J. E. Koglin,
M. Liang, J. S. Robinson, A. Kirrander, M. P. Minitti, P. M. Weber:
“Ultrafast X-ray
scattering offers a structural view of excited-state charge transfer”
Proc. Natl. Acad. Sci. U.S.A., 118 (2021).

L. Zhang, Y. Shu, S. Sun, D. G. Truhlar:
“Direct coherent switching
with decay of mixing for intersystem crossing dynamics of thioformaldehyde:
The effect of decoherence”
. J. Chem. Phys., 154, 094 310

J. P. Zobel, T. Knoll, L. 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, 10 791-10 801 (2021).

J. P. Zobel, M. Heindl, F. Plasser, S. Mai, L. González:
Hopping Dynamics on Vibronic Coupling Models”
. Acc. Chem. Res.,
54, 3760-3771 (2021).

A. Banerjee, M. R. Coates, M. Kowalewski, H. Wikmark, R. M. Jay, P. Wernet,
M. Odelius:
bond oscillations in ironpentacarbonyl give delayed synchronous bursts of
carbonmonoxide release”
. Nat. Commun., 13 (2022).

A. Banerjee, M. R. Coates, M. Odelius:
Signature of Dynamical Instability of the Aqueous Complex in the Brown-Ring
Nitrate Test”
. Chem. Eur. J., 28 (2022).

L. Bertram, S. J. Roberts, M. W. Powner, R. Szabla:
“Photochemistry of
2-thiooxazole: a plausible prebiotic precursor to RNA nucleotides”
Phys. Chem. Chem. Phys., 24, 21 406-21 416 (2022).

P. B. Calio, D. G. Truhlar, L. Gagliardi:
Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory”
J. Chem. Theory Comput., 18, 614-622 (2022).

T. Endo, K. M. Ziems, M. Richter, F. G. Fröbel, A. Hishikawa, S. Gräfe,
F. Légaré, H. Ibrahim:
Dynamics of the Polar Molecule OCS in Asymmetric Laser Fields”
Front. Chem., 10 (2022).

V. J. Esposito, O. Werba, S. A. Bush, B. Marchetti, T. N. V. Karsili:
“Insights into the
Ultrafast Dynamics of CH2OO and CH3CHOO Following Excitation to
the Bright 1ππ* State: The Role of Singlet and Triplet States”
Photochem. Photobiol., 98, 763-772 (2021).

A. Francés-Monerris, J. Carmona-García, T. Trabelsi,
A. Saiz-Lopez, J. R. Lyons, J. S. Francisco, D. Roca-Sanjuán:
and thermochemical pathways to S2 and polysulfur formation in the atmosphere
of Venus”
. Nat. Commun., 13 (2022).

I. Gabalski, M. Sere, K. Acheson, F. Allum, S. Boutet, G. Dixit, R. Forbes,
J. M. Glownia, N. Goff, K. Hegazy, A. J. Howard, M. Liang, M. P. Minitti,
R. S. Minns, A. Natan, N. Peard, W. O. Rasmus, R. J. Sension, M. R. Ware,
P. M. Weber, N. Werby, T. J. A. Wolf, A. Kirrander, P. H. Bucksbaum:
“Transient vibration and
product formation of photoexcited CS2 measured by time-resolved x-ray
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P. Ghosh, T. Nandy, P. C. Singh, D. Ghosh:
“Substitution enables
significant new decay channels for a non-canonical amino acid”
. Phys.
Chem. Chem. Phys.
, 24, 17 695-17 702 (2022).

M. Heindl, L. González:
Disulfide Bonds with Laser Fields. Nonadiabatic Surface-Hopping Simulations
in a Ruthenium Complex”
. J. Phys. Chem. Lett., 13,
1894-1900 (2022).

E. Kilic, Z. Elmazoglu, T. Almammadov, D. Kepil, T. Etienne, A. Marion,
G. Gunbas, S. Kolemen:
Photosensitizers with Optimized Triplet State Characteristics Toward Cancer
Cell Selective and Image Guided Photodynamic Therapy”
. ACS Appl.
Bio. Mat.
, 5, 2754-2767 (2022).

E. Marsili, A. Prlj, B. F. E. Curchod:
“A Theoretical
Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal”
J. Phys. Chem. A, 126, 5420-5433 (2022).

T. Matsubara: “Dynamic
effects of the bridged structure on the quantum yield of the
cis→trans photoisomerization of azobenzene”
. Phys. Chem.
Chem. Phys.
, 24, 17 303-17 313 (2022).

R. A. Messerly, B. J. Gifford, T. M. Holland:
isotope effects for dissociative recombination of tritiated ketenyl ion
(3HCCO+): A surface-hopping ab initio molecular dynamics study”
Comput. Theor. Chem., 1210, 113 634 (2022).

P. Nag, A. Bera, S. R. Vennapusa:
“Rapid Intersystem
Crossing Induced by Ultrafast Excited-State Intramolecular Proton Transfer in
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P. Nag, S. R. Vennapusa:
proton transfer in hydroxychromones”
. J. Photochem. Photobiol. A,
431, 114 024 (2022).

P. Nag, S. R. Vennapusa:
the sub-100 fs ESIPT in 5-hydroxychromone using surface hopping
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M. Pápai:
“Toward Simulation
of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic
Spin-Vibronic Dynamics”
. J. Chem. Theory Comput., 18,
1329-1339 (2022).

J. Ray, S. G. Ramesh:
“Excited-state proton
transfer in a 2-aminopyridine dimer: a surface hopping study”
. Phys.
Chem. Chem. Phys.
, 24, 7274-7292 (2022).

W. O. Razmus, K. Acheson, P. Bucksbaum, M. Centurion, E. Champenois,
I. Gabalski, M. C. Hoffman, A. Howard, M.-F. Lin, Y. Liu, P. Nunes, S. Saha,
X. Shen, M. Ware, E. M. Warne, T. Weinacht, K. Wilkin, J. Yang, T. J. A.
Wolf, A. Kirrander, R. S. Minns, R. Forbes:
photodissociation dynamics in CS2 studied by ultrafast electron
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A. Saiz-Lopez, A. U. Acuña, A. S. Mahajan, J. Z. Dávalos, W. Feng,
D. Roca-Sanjuán, J. Carmona-García, C. A. Cuevas, D. E.
Kinnison, J. C. G. Martín, J. S. Francisco, J. M. C. Plane:
“The Chemistry of
Mercury in the Stratosphere”
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A. K. Schnack-Petersen, M. Pápai, K. B. Møller:
photoisomerization dynamics: Revealing the key degrees of freedom and the
long timescale of the trans-to-cis process”
. J. Photochem. Photobiol.
, 428, 113 869 (2022).

D. P. Schwinger, M. T. Peschel, T. Rigotti, P. Kabaci\’nski, T. Knoll,
E. Thyrhaug, G. Cerullo, J. Hauer, R. de Vivie-Riedle, T. Bach:
B Cl Bond Fission in Aldehyde-BCl3 Complexes as a
Mechanistic Scenario for C H Bond Activation”
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Chem. Soc.
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Y. Shu, L. Zhang, X. Chen, S. Sun, Y. Huang, D. G. Truhlar:
Dynamics Algorithms with Only Potential Energies and Gradients:
Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven
Trajectory Surface Hopping”
. J. Chem. Theory Comput., 18,
1320-1328 (2022).

D. Valverde, S. Mai, S. Canuto, A. C. Borin, L. González:
Intersystem Crossing Dynamics of 6-Selenoguanine in Water”
, 2, 1699-1711 (2022).

P. Vindel-Zandbergen, S. Matsika, N. T. Maitra:
Surface Hopping for Multistate Dynamics”
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G. Wang, T. Liu, M. Zou, C. A. Sojdak, M. C. Kozlowski, T. N. V. Karsili, M. I.
Lester: “Electronic
Spectroscopy and Dissociation Dynamics of Vinyl-Substituted Criegee
Intermediates: 2-Butenal Oxide and Comparison with Methyl Vinyl Ketone Oxide
and Methacrolein Oxide Isomers”
. J. Phys. Chem. A, 127,
203-215 (2022).

Y. Wang, H. Guo, D. R. Yarkony:
“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 NH3(A) leading to the
NH(X3Σ, a1∆) + H2 channel”
. Phys. Chem. Chem.
, 24, 15 060-15 067 (2022).

J. Westermayr, M. Gastegger, D. Vörös, L. Panzenboeck, F. Joerg,
L. González, P. Marquetand:
“Deep learning
study of tyrosine reveals that roaming can lead to photodamage”
. Nat.
, 14, 914-919 (2022).

D. B. Zederkof, K. B. Møller, M. M. Nielsen, K. Haldrup, L. González,
S. Mai: “Resolving
Femtosecond Solvent Reorganization Dynamics in an Iron Complex by
Nonadiabatic Dynamics Simulations”
. J. Am. Chem. Soc., 144,
12 861-12 873 (2022).

I. C. D. Merritt, D. Jacquemin, M. Vacher:
Coupling in Trajectory Surface Hopping: How Approximations Impact
Excited-State Reaction Dynamics”
. J. Chem. Theory Comput.,
19, 1827-1842 (2023).

M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González,
P. Marquetand, C. Dellago:
Forward Flux Sampling for Excited-State Rare Events”
. J. Chem. Theory
, 19, 1657-1671 (2023).

T. Rozgonyi, G. Vankó, M. Pápai:
mechanism of photoswitching in an Fe(II) polypyridyl complex explained by
full singlet-triplet-quintet dynamics”
. Commun. Chem., 6

X. Zhao, Y. Shu, L. Zhang, X. Xu, D. G. Truhlar:
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”
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