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Pittner, Jiri, Lischka, Hans, Barbatti, Mario (2009) Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings. Chemical Physics, 356. 147-152 doi:10.1016/j.chemphys.2008.10.013

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Reference TypeJournal (article/letter/editorial)
TitleOptimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
JournalChemical Physics
AuthorsPittner, JiriAuthor
Lischka, HansAuthor
Barbatti, MarioAuthor
Year2009 (February)Volume356
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2008.10.013Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5961885Long-form Identifiermindat:1:5:5961885:6
GUID0
Full ReferencePittner, Jiri, Lischka, Hans, Barbatti, Mario (2009) Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings. Chemical Physics, 356. 147-152 doi:10.1016/j.chemphys.2008.10.013
Plain TextPittner, Jiri, Lischka, Hans, Barbatti, Mario (2009) Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings. Chemical Physics, 356. 147-152 doi:10.1016/j.chemphys.2008.10.013
In(n.d.) Chemical Physics Vol. 356. Elsevier BV

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Barbatti, Mario, Pittner, Jiří, Pederzoli, Marek, Werner, Ute, Mitrić, Roland, Bonačić-Koutecký, Vlasta, Lischka, Hans (2010) Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy. Chemical Physics, 375. 26-34 doi:10.1016/j.chemphys.2010.07.014
Barbatti, Mario, Lischka, Hans (2008) Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics. Journal Of The American Chemical Society, 130 (21) 6831-6839 doi:10.1021/ja800589p
Plasser, Felix, Granucci, Giovanni, Pittner, Jiri, Barbatti, Mario, Persico, Maurizio, Lischka, Hans (2012) Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. The Journal of Chemical Physics, 137 (22). 22pp. doi:10.1063/1.4738960
Szalay, Péter G., Aquino, Adelia J.A., Barbatti, Mario, Lischka, Hans (2011) Theoretical study of the excitation spectrum of azomethane. Chemical Physics, 380. 9-16 doi:10.1016/j.chemphys.2010.08.013
Lischka, Hans, Barbatti, Mario, Siddique, Farhan, Das, Anita, Aquino, Adelia J.A. (2018) The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster. Chemical Physics, 515. 472-479 doi:10.1016/j.chemphys.2018.07.050
Vazdar, Mario, Eckert-Maksić, Mirjana, Barbatti, Mario, Lischka, Hans (2009) Excited-state non-adiabatic dynamics simulations of pyrrole. Molecular Physics, 107. 845-854 doi:10.1080/00268970802665639
Barbatti, Mario, Aquino, Adélia J.A., Lischka, Hans (2008) Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone. Chemical Physics, 349. 278-286 doi:10.1016/j.chemphys.2008.02.007
Pederzoli, Marek, Pittner, Jiří, Barbatti, Mario, Lischka, Hans (2011) Nonadiabatic Molecular Dynamics Study of thecis–transPhotoisomerization of Azobenzene Excited to theS1State. The Journal of Physical Chemistry A, 115 (41). 11136-11143 doi:10.1021/jp2013094
Zechmann, Gunther, Barbatti, Mario, Lischka, Hans, Pittner, Jiří, Bonačić-Koutecký, Vlasta (2006) Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene. Chemical Physics Letters, 418. 377-382 doi:10.1016/j.cplett.2005.11.015
Sellner, Bernhard, Barbatti, Mario, Lischka, Hans (2009) Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole. The Journal of Chemical Physics, 131 (2). 24312pp. doi:10.1063/1.3175799
Barbatti, M., Belz, S., Leibscher, M., Lischka, H., Manz, J. (2008) Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis–trans isomerization of the dideuterated methaniminium cation. Chemical Physics, 350. 145-153 doi:10.1016/j.chemphys.2008.01.053
 
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