Search results
- 1.0353916 - ÚOCHB 2011 RIV SG eng J - Journal Article
Lukeš, V. - Šolc, R. - Barbatti, M. - Lischka, Hans - Kauffmann, H. F.
Torsional Potentials and Fulldimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians.
Journal of Theoretical & Computational Chemistry. Roč. 9, č. 1 (2010), s. 249-263. ISSN 0219-6336. E-ISSN 1793-6888
Institutional research plan: CEZ:AV0Z40550506
Keywords : density functional theory * poly(para-phenylene vinylene) * excitation-energies * excited-states * dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.800, year: 2010
Permanent Link: http://hdl.handle.net/11104/0006247 - 2.0353649 - ÚOCHB 2011 RIV US eng J - Journal Article
Ruckenbauer, M. - Barbatti, M. - Müller, T. - Lischka, Hans
Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media.
Journal of Physical Chemistry A. Roč. 114, č. 25 (2010), s. 6757-6765. ISSN 1089-5639. E-ISSN 1520-5215
Institutional research plan: CEZ:AV0Z40550506
Keywords : Nonadiabatic excited-state dynamics * hybrid methods * multireference methods * penta-2,4-dien-1-iminium cation (PSB3) * 4-methyl-penta-2,4-dien-1- iminium cation (MePSB3)
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.732, year: 2010
Permanent Link: http://hdl.handle.net/11104/0006231 - 3.0353580 - ÚOCHB 2011 RIV GB eng J - Journal Article
Barbatti, M. - Aquino, A. J. A. - Lischka, Hans
The UV absorption of nucleobases: semi-classical ab initio spectra simulations.
Physical Chemistry Chemical Physics. Roč. 12, č. 19 (2010), s. 4959-4967. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Grant - others:Special Research Program(AT) P18411-N19
Institutional research plan: CEZ:AV0Z40550506
Keywords : semi-classical simulations * UV absorption spectra * nucleobases
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192803 - 4.0353300 - ÚOCHB 2011 RIV US eng J - Journal Article
Barbatti, M. - Aquino, A. J. A. - Szymczak, J. J. - Nachtigallová, Dana - Hobza, Pavel - Lischka, Hans
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases.
Proceedings of the National Academy of Sciences of the United States of America. Roč. 107, č. 50 (2010), s. 21453-21458. ISSN 0027-8424. E-ISSN 1091-6490
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : nonadiabatic photodynamical simulation * ultrafast photodeactivation * ab-initio multireference methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 9.771, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192584 - 5.0351531 - ÚOCHB 2011 RIV GB eng J - Journal Article
Nachtigallová, Dana - Lischka, Hans - Szymczak, J. J. - Barbatti, M. - Hobza, Pavel - Gengeliczki, Z. - Pino, G. - Callahan, M. P. - Vries de, M. S.
The effect of C5 substitution on the photochemistry of uracil.
Physical Chemistry Chemical Physics. Roč. 12, č. 19 (2010), s. 4924-4933. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : excited-state lifetime * IR/UV double-resonant spectroscopy * multi-reference ab initio methods * uracil analogues
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0191265 - 6.0351245 - ÚOCHB 2011 RIV GB eng J - Journal Article
Gengeliczki, Z. - Callahan, M. P. - Svadlenak, N. - Pongor, C. I. - Sztáray, B. - Meerts, L. - Nachtigallová, Dana - Hobza, Pavel - Barbatti, M. - Lischka, Hans - Vries de, M. S.
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine.
Physical Chemistry Chemical Physics. Roč. 12, č. 20 (2010), s. 5375-5388. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : excited-state lifetime * IR/UV double-resonant spectroscopy * multi-reference ab initio methods * modified DNA bases
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0191041 - 7.0347014 - ÚFCH JH 2011 RIV NL eng J - Journal Article
Barbatti, M. - Pittner, Jiří - Pederzoli, Marek - Werner, U. - Mitrić, R. - Bonačić-Koutecký, V. - Lischka, H.
Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy.
Chemical Physics. Roč. 375, č. 1 (2010), s. 26-34. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA AV ČR IAA400400810
Institutional research plan: CEZ:AV0Z40400503
Keywords : non-adiabatic dynamics * ultrafast phenomena * pyrrole
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.017, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187890 - 8.0346458 - ÚOCHB 2011 RIV US eng J - Journal Article
Nachtigallová, Dana - Zelený, T. - Ruckenbauer, M. - Müller, T. - Barbatti, M. - Hobza, Pavel - Lischka, Hans
Does Stacking Restrain the Photodynamics of Individual Nucleobases?
Journal of the American Chemical Society. Roč. 132, č. 24 (2010), s. 8261-8263. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT LC512
Grant - others:GA ČR(CZ) GD203/09/H046
Program: GD
Institutional research plan: CEZ:AV0Z40550506
Keywords : excited states dynamics * nucleobases * QM/MM method
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 9.019, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187482 - 9.0335823 - ÚFCH JH 2010 RIV NL eng J - Journal Article
Pittner, Jiří - Lischka, H. - Barbatti, M.
Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings.
[Optimalizace smíšené kvantově-klasické dynamiky: Vazebné členy z časových derivací a výběr vazebných členů.]
Chemical Physics. Roč. 356, 1-3 (2009), s. 147-152. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA AV ČR IAA400400810
Institutional research plan: CEZ:AV0Z40400503
Keywords : mixed-quantum classical dynamics * non-adiabatic coupling * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.277, year: 2009
Permanent Link: http://hdl.handle.net/11104/0180184 - 10.0334356 - ÚOCHB 2010 RIV US eng J - Journal Article
Szymczak, J. J. - Barbatti, M. - Soo Hoo, J. T. - Adkins, J. A. - Windus, T. L. - Nachtigallová, Dana - Lischka, Hans
Photodynamics simulations of thymine: relaxation into the first excited singlet state.
Journal of Physical Chemistry A. Roč. 113, č. 45 (2009), s. 12686-12693. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512
Grant - others:ANSF(US) OISE-0730114
Institutional research plan: CEZ:AV0Z40550506
Keywords : nucleic acid bases * nonadiabatic dynamics simulations * relaxation mechanism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005588