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):

[1]
P. Marquetand, M. Richter, J. González-Vázquez, I. Sola,
L. González:
“Nonadiabatic ab initio
molecular dynamics including spin orbit coupling and laser
fields”. Faraday Discuss., 153, 261 (2011).

[2]
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).

[3]
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
(2012).

[4]
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).

[5]
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).

[6]
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
reaction”. Phys. Chem. Chem. Phys., 16, 8812 (2014).

[7]
L. González, P. Marquetand, M. Richter, J. González-Vázquez,
I. Sola:
“Ultrafast
Laser-Induced Processes Described by Ab Initio Molecular Dynamics”. In
Springer Series in Chem. Phys., 145-170, Springer International
Publishing (2014).

[8]
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).

[9]
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).

[10]
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
Derivatives”. J. Am. Chem. Soc., 137, 4368-4381 (2015).

[11]
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).

[12]
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).

[13]
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).

[14]
J. Cao, Z.-Z. Xie, X. Yu:
“Excited-state
dynamics of oxazole: A combined electronic structure calculations and dynamic
simulations study”. Chem. Phys., 474, 25-35 (2016).

[15]
S. Mai, P. Marquetand, L. González:
“Intersystem
Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A
Time-Dependent Picture”. J. Phys. Chem. Lett., 7, 1978-1983
(2016).

[16]
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.
Commun., 7 (2016).

[17]
M. Marazzi, S. Mai, D. Roca-Sanjuán, M. G. Delcey, R. Lindh,
L. González, A. Monari:
“Benzophenone
Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping
Dynamics”. J. Phys. Chem. Lett., 7, 622-626 (2016).

[18]
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).

[19]
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).

[20]
A. J. Atkins, L. González:
“Trajectory
Surface-Hopping Dynamics Including Intersystem Crossing in
[Ru(bpy)3]2+“. J. Phys. Chem. Lett., 8, 3840-3845
(2017).

[21]
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:
“Ab-initio
surface hopping and multiphoton ionisation study of the photodissociation
dynamics of CS2”. Chem. Phys. Letters, 683, 383-388
(2017).

[22]
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).

[23]
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).

[24]
S. Mai, F. Plasser, M. Pabst, F. Neese, A. Kön, L. González:
“Surface hopping dynamics
including intersystem crossing using the algebraic diagrammatic construction
method”. J. Chem. Phys., 147, 184 109 (2017).

[25]
M. Murillo-Sánchez, S. M. Poullain, J. González-Vázquez,
M. Corrales, G. Balerdi, L. Bañares:
“Femtosecond
photodissociation dynamics of chloroiodomethane in the first absorption
band”. Chem. Phys. Letters, 683, 22-28 (2017).

[26]
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).

[27]
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).

[28]
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).

[29]
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).

[30]
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).

[31]
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).

[32]
D. Bellshaw, R. S. Minns, A. Kirrander:
“Correspondence between
electronic structure calculations and simulations: nonadiabatic dynamics in
CS2“. Phys. Chem. Chem. Phys., 21, 14 226-14 237
(2019).

[33]
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).

[34]
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).

[35]
S. L. Horton, Y. Liu, P. Chakraborty, P. Marquetand, T. Rozgonyi, S. Matsika,
T. Weinacht:
“Strong-field-
versus weak-field-ionization pump-probe spectroscopy”. Phys. Rev. A,
98 (2018).

[36]
Y. Li, Q. Gong, L. Yue, W. Wang, F. 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).

[37]
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).

[38]
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).

[39]
M. G. Moreno-Armenta, H. R. Pearce, P. Winter, A. L. Cooksy:
“Computational
search for metastable high-spin C5Hn (n = 4, 5, 6) species”. Comput.
Theor. Chem., 1140, 1-6 (2018).

[40]
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).

[41]
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).

[42]
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).

[43]
C. Rauer, J. J. Nogueira, P. Marquetand, L. González:
“Stepwise
photosensitized thymine dimerization mediated by an exciton intermediate”.
Monatsh. Chem., 149, 1-9 (2017).

[44]
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).

[45]
M. Sapunar, T. Ayari, N. Dosli\’c:
“Comparative
study of the photodynamics of malonaldehyde and acetylacetone”. Chem.
Phys., 515, 622-627 (2018).

[46]
T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González,
R. 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).

[47]
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:
“Acetylacetone
photodynamics at a seeded free-electron laser”. Nat. Commun.,
9 (2018).

[48]
J. P. Zobel, J. J. Nogueira, L. González:
“Mechanism of
Ultrafast Intersystem Crossing in 2-Nitronaphthalene”. Chem. Eur. J.,
24, 5379-5387 (2018).

[49]
M. Abedi, M. Pápai, K. V. Mikkelsen, N. E. Henriksen, K. B. Møller:
“Mechanism of
Photoinduced Dihydroazulene Ring-Opening Reaction”. J. Phys. Chem.
Lett., 10, 3944-3949 (2019).

[50]
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).

[51]
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:
“Photodissociation
Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle
of Mercury”. Angew. Chem. Int. Ed., 59, 7605-7610 (2020).

[52]
P. Ghosh, D. Ghosh:
“Non-radiative decay of
an eumelanin monomer: to be or not to be planar”. Phys. Chem. Chem.
Phys., 21, 6635-6642 (2019).

[53]
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).

[54]
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).

[55]
M. Heindl, L. González:
“A
XMS-CASPT2 non-adiabatic dynamics study on pyrrole”. Comput.
Theor. Chem., 1155, 38-46 (2019).

[56]
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
(2019).

[57]
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).

[58]
S. Mai, A. J. Atkins, F. Plasser, L. González:
“The Influence of
the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of
Thioformaldehyde”. J. Chem. Theory Comput., 15, 3470-3480
(2019).

[59]
S. Mai, L. González:
“Unconventional two-step
spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous
solution”. Chem. Sci., 10, 10 405-10 411 (2019).

[60]
B. Mignolet, B. 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).

[61]
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).

[62]
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).

[63]
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.
Adv., 5 (2019).

[64]
E. S. Gil, B. B. de Araújo, P. 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, 25 809-25 819 (2019).

[65]
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).

[66]
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).

[67]
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).

[68]
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.
Phys., 151, 124 106 (2019).

[69]
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).

[70]
W. Zhou, A. Mandal, P. Huo:
“Quasi-Diabatic
Scheme for Nonadiabatic On-the-Fly Simulations”. J. Phys. Chem.
Lett., 10, 7062-7070 (2019).

[71]
J. P. Zobel, L. González:
“Nonadiabatic
Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules
on a Picosecond Time Scale”. ChemPhotoChem, 3, 833-845
(2019).

[72]
J. P. Zobel, J. J. Nogueira, L. González:
“Finite-temperature
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).

[73]
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).

[74]
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).

[75]
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).

[76]
K. F. Chang, M. Reduzzi, H. Wang, S. M. Poullain, Y. Kobayashi, L. Barreau,
D. Prendergast, D. M. Neumark, S. R. Leone:
“Revealing
electronic state-switching at conical intersections in alkyl iodides by
ultrafast XUV transient absorption spectroscopy”. Nat. Commun.,
11 (2020).

[77]
D. Cho, J. R. Rouxel, S. Mukamel:
“Stimulated
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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:
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M. Heindl, L. González:
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G. Gunbas, S. Kolemen:
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cis→trans photoisomerization of azobenzene”. Phys. Chem.
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R. A. Messerly, B. J. Gifford, T. M. Holland:
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E. Thyrhaug, G. Cerullo, J. Hauer, R. de Vivie-Riedle, T. Bach:
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Mechanistic Scenario for C H Bond Activation”. J. Am.
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P. Vindel-Zandbergen, S. Matsika, N. T. Maitra:
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J. Westermayr, M. Gastegger, D. Vörös, L. Panzenboeck, F. Joerg,
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D. B. Zederkof, K. B. Møller, M. M. Nielsen, K. Haldrup, L. González,
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M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González,
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“Nonadiabatic
Forward Flux Sampling for Excited-State Rare Events”. J. Chem. Theory
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T. Rozgonyi, G. Vankó, M. Pápai:
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“Direct
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J. P. Zobel, H. Radatz, L. González:
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