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1

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Crespo-Otero, Rachel, Barbatti, Mario

Journal:

Chemical Reviews

Année:

2018

Langue:

english

Fichier:

PDF, 3.28 MB

english, 2018

2

Ultrafast non-adiabatic dynamics of ethylene including Rydberg states

Sellner, Bernhard, Barbatti, Mario, Müller, Thomas, Domcke, Wolfgang, Lischka, Hans

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 699 KB

english, 2013

3

[Topics in Current Chemistry] Photoinduced Phenomena in Nucleic Acids II Volume 356 ||

Barbatti, Mario, Borin, Antonio Carlos, Ullrich, Susanne

Année:

2015

Langue:

english

Fichier:

PDF, 7.23 MB

english, 2015

4

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Jiri Pittner, Hans Lischka, Mario Barbatti

Journal:

Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 416 KB

english, 2009

5

Nonadiabatic dynamics with trajectory surface hopping method

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2011

Langue:

english

Fichier:

PDF, 307 KB

english, 2011

6

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

Crespo-Otero, Rachel, Barbatti, Mario

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2012

Langue:

english

Fichier:

PDF, 555 KB

english, 2012

7

Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

Ruckenbauer, Matthias, Barbatti, Mario, Müller, Thomas, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 395 KB

english, 2010

8

Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions

Sen, Kakali, Crespo-Otero, Rachel, Weingart, Oliver, Thiel, Walter, Barbatti, Mario

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2013

9

The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study

Barbatti, Mario, Szymczak, Jaroslaw J., Aquino, Adélia J. A., Nachtigallová, Dana, Lischka, Hans

Journal:

The Journal of Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 577 KB

english, 2011

10

[Topics in Current Chemistry] Photoinduced Phenomena in Nucleic Acids I Volume 355 ||

Barbatti, Mario, Borin, Antonio Carlos, Ullrich, Susanne

Année:

2015

Langue:

english

Fichier:

PDF, 9.27 MB

english, 2015

11

Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study

Eckert-Maksić, Mirjana, Vazdar, Mario, Barbatti, Mario, Lischka, Hans, Maksić, Zvonimir B.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 155 KB

english, 2006

12

Multireference Approaches for Excited States of Molecules

Lischka, Hans, Nachtigallová, Dana, Aquino, Adélia J. A., Szalay, Péter G., Plasser, Felix, Machado, Francisco B. C., Barbatti, Mario

Journal:

Chemical Reviews

Année:

2018

Langue:

english

Fichier:

PDF, 7.56 MB

english, 2018

13

Nonadiabatic Excited-State Dynamics with Machine Learning

Dral, Pavlo O., Barbatti, Mario, Thiel, Walter

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2018

14

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Lischka, Hans, Shepard, Ron, MÃ¼ller, Thomas, Szalay, PÃ©ter G., Pitzer, Russell M., Aquino, Adelia J. A., AraÃºjo do Nascimento, Mayzza M., Barbatti, Mario, Belcher, Lachlan T., Blaudeau, Jean-Philip

Journal:

The Journal of Chemical Physics

Année:

2020

Fichier:

PDF, 5.00 MB

2020

15

Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study

Adélia J. A. Aquino, Mario Barbatti, Hans Lischka

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 208 KB

english, 2006

16

Ultrafast Dynamics of UV-Excited Imidazole

Dr. Rachel Crespo-Otero, Dr. Mario Barbatti, Hui Yu, Nicholas L. Evans, Dr. Susanne Ullrich

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2011

17

The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline

Christian Schriever, Mario Barbatti, Kai Stock, Adélia J.A. Aquino, Daniel Tunega, Stefan Lochbrunner, Eberhard Riedle, Regina de Vivie-Riedle, Hans Lischka

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2008

18

The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study

Ivana Antol, Mario Vazdar, Mario Barbatti, Mirjana Eckert-Maksić

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 898 KB

english, 2008

19

Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone

Mario Barbatti, Adélia J.A. Aquino, Hans Lischka

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2008

20

Electron correlation and molecular dynamics for excited states and photochemistry

Mario Barbatti, Horst Köppel, Ron Shepard, Péter G. Szalay

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 280 KB

english, 2008

21

Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene

Gunther Zechmann, Mario Barbatti, Hans Lischka, Jiří Pittner, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 287 KB

english, 2006

22

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

Mario Barbatti, Giovanni Granucci, Maurizio Persico, Matthias Ruckenbauer, Mario Vazdar, Mirjana Eckert-Maksić, Hans Lischka

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2007

23

Ab initio study of the photochemistry of aminopyrimidine

Gunther Zechmann, Mario Barbatti

Journal:

International Journal of Quantum Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 292 KB

english, 2008

24

The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations

Itamar Borges Jr, Adélia J. A. Aquino, Mario Barbatti, Hans Lischka

Journal:

International Journal of Quantum Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 245 KB

english, 2009

25

Influence of the active space on CASSCF nonadiabatic dynamics simulations

Jaroslaw J. Szymczak, Mario Barbatti, Hans Lischka

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 459 KB

english, 2011

26

Electronic spectra of nitroethylene

Itamar Borges Jr., Mario Barbatti, Adélia J.A. Aquino, Hans Lischka

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 451 KB

english, 2012

27

Electronically excited states and photodynamics: a continuing challenge

Felix Plasser, Mario Barbatti, Adélia J. A. Aquino, Hans Lischka

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2012

Langue:

english

Fichier:

PDF, 679 KB

english, 2012

28

Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies

Ivana Antol, Mario Barbatti, Mirjana Eckert-Maksić, Hans Lischka

Journal:

Monatshefte für Chemie - Chemical Monthly

Année:

2008

Langue:

english

Fichier:

PDF, 973 KB

english, 2008

29

Theoretical study of the excitation spectrum of azomethane

Péter G. Szalay, Adelia J.A. Aquino, Mario Barbatti, Hans Lischka

Journal:

Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 673 KB

english, 2011

30

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

Mario Barbatti, Jiří Pittner, Marek Pederzoli, Ute Werner, Roland Mitrić, Vlasta Bonačić-Koutecký, Hans Lischka

Journal:

Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.00 MB

english, 2010

31

The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution

Dana Nachtigallová, Mario Barbatti, Jaroslaw J. Szymczak, Pavel Hobza, Hans Lischka

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 762 KB

english, 2010

32

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

Kungwan, Nawee, Plasser, Felix, Aquino, Adélia J. A., Barbatti, Mario, Wolschann, Peter, Lischka, Hans

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 3.09 MB

english, 2012

33

Does the H+5 hydrogen cluster exist in dense interstellar clouds?

Mario Barbatti, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 779 KB

english, 2012

34

Photophysics and Deactivation Pathways of Thymine

Zechmann, Gunther, Barbatti, Mario

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 285 KB

english, 2008

35

UV excitation and radiationless deactivation of imidazole

Barbatti, Mario, Lischka, Hans, Salzmann, Susanne, Marian, Christel M.

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 647 KB

english, 2009

36

Excited-state non-adiabatic dynamics simulations of pyrrole

Vazdar, Mario, Eckert-Maksić, Mirjana, Barbatti, Mario, Lischka, Hans

Journal:

Molecular Physics

Année:

2009

Langue:

english

Fichier:

PDF, 893 KB

english, 2009

37

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

Nachtigallová, Dana, Aquino, Adélia J. A., Szymczak, Jaroslaw J., Barbatti, Mario, Hobza, Pavel, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 2.21 MB

english, 2011

38

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

Barbatti, Mario, Aquino, Adélia J. A., Szymczak, Jaroslaw J., Nachtigallová, Dana, Lischka, Hans

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 2.47 MB

english, 2011

39

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

Barbatti, Mario, Ruckenbauer, Matthias, Plasser, Felix, Pittner, Jiri, Granucci, Giovanni, Persico, Maurizio, Lischka, Hans

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2014

Langue:

english

Fichier:

PDF, 371 KB

english, 2014

40

Nonadiabatic Deactivation of 9 H -Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

Barbatti, Mario, Lischka, Hans

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2008

41

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State †

Szymczak, Jaroslaw J., Barbatti, Mario, Soo Hoo, Jason T., Adkins, Jaclyn A., Windus, Theresa L., Nachtigallová, Dana, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 2.28 MB

english, 2009

42

Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

Boulanger, Eliot, Anoop, Anakuthil, Nachtigallova, Dana, Thiel, Walter, Barbatti, Mario

Journal:

Angewandte Chemie International Edition

Année:

2013

Langue:

english

Fichier:

PDF, 677 KB

english, 2013

43

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

Ruckenbauer, Matthias, Barbatti, Mario, Müller, Thomas, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 4.90 MB

english, 2013

44

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

Barbatti, Mario, Aquino, Adelia J. A., Lischka, Hans

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2010

45

Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach

Lukeš, Vladimír, Šolc, Roland, Barbatti, Mario, Elstner, Marcus, Lischka, Hans, Kauffmann, Harald-Friedrich

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2008

46

Electronic states of porphycene-O2 complex and photoinduced singlet O2 production

Asturiol, David, Barbatti, Mario

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2013

47

Nonadiabatic Molecular Dynamics Study of the cis – trans Photoisomerization of Azobenzene Excited to the S 1 State

Pederzoli, Marek, Pittner, Jiří, Barbatti, Mario, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 3.11 MB

english, 2011

48

[Topics in Current Chemistry] Photoinduced Phenomena in Nucleic Acids I Volume 355 || Excitation of Nucleobases from a Computational Perspective I: Reaction Paths

Barbatti, Mario, Borin, Antonio Carlos, Ullrich, Susanne

Année:

2015

Langue:

english

Fichier:

PDF, 663 KB

english, 2015

49

Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

Kungwan, Nawee, Daengngern, Rathawat, Piansawan, Tammarat, Hannongbua, Supa, Barbatti, Mario

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2013

Langue:

english

Fichier:

PDF, 645 KB

english, 2013

50

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

Sen, Kakali, Crespo-Otero, Rachel, Thiel, Walter, Barbatti, Mario

Journal:

Computational and Theoretical Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2014