Search results
- 1.0423992 - ÚFCH JH 2015 RIV US eng J - Journal Article
Barbatti, M. - Ruckenbauer, M. - Plasser, F. - Pittner, Jiří - Granucci, G. - Persico, M. - Lischka, H.
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics.
Wiley Interdisciplinary Reviews - Computational Molecular Science. Roč. 4, č. 1 (2014), s. 26-33. ISSN 1759-0876. E-ISSN 1759-0884
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional support: RVO:61388955
Keywords : Absorption and emission spectra * Excited-state energy * Multi reference configuration interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 11.885, year: 2014
Permanent Link: http://hdl.handle.net/11104/0230264 - 2.0396253 - ÚOCHB 2014 RIV FR eng J - Journal Article
Nachtigallová, Dana - Aquino, A. J. A. - Horn, S. - Lischka, H.
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study.
Photochemical & Photobiological Sciences. Roč. 12, č. 8 (2013), s. 1496-1508. ISSN 1474-905X. E-ISSN 1474-9092
R&D Projects: GA ČR GAP208/12/1318; GA MŠMT(CZ) LH11021
Institutional support: RVO:61388963
Keywords : ultrafast internal-conversion * coupled-cluster methods * nucleic-acid bases * DNA double helices
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.939, year: 2013
Permanent Link: http://hdl.handle.net/11104/0224086 - 3.0388827 - ÚFCH JH 2013 RIV US eng J - Journal Article
Plasser, F. - Granucci, G. - Pittner, Jiří - Barbatti, M. - Persico, M. - Lischka, H.
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2- pyridone dimer.
Journal of Chemical Physics. Roč. 137, č. 22 (2012), 22A514. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional support: RVO:61388955
Keywords : surface hopping dynamics * molecular dynamics * electron transfer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0217732 - 4.0384267 - ÚOCHB 2013 RIV US eng J - Journal Article
Zelený, T. - Ruckenbauer, M. - Aquino, A. J. A. - Müller, T. - Lankaš, Filip - Dršata, Tomáš - Hase, W. L. - Nachtigallová, Dana - Lischka, H.
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine.
Journal of the American Chemical Society. Roč. 134, č. 33 (2012), s. 13662-13669. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR GAP208/12/1318; GA MŠMT(CZ) LH11021
Grant - others:GA ČR(CZ) GD203/09/H046
Program: GD
Institutional support: RVO:61388963
Keywords : excited-state dynamics * ultrafast internal-conversion * photoinduced nonadiabatic dynamics * nonradiative decay mechanisms * MR-CI level * ab initio
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 10.677, year: 2012
Permanent Link: http://hdl.handle.net/11104/0213971 - 5.0372349 - ÚFCH JH 2012 RIV US eng J - Journal Article
Pederzoli, Marek - Pittner, Jiří - Barbatti, M. - Lischka, H.
Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S(1) State.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11136-11143. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400400810
Institutional research plan: CEZ:AV0Z40400503
Keywords : quantum-classical dynamics * coupling terms * analytic evaluation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006847 - 6.0366585 - ÚFCH JH 2012 RIV US eng J - Journal Article
Cwiklik, Lukasz - Aquino, A. J. A. - Vazdar, Mario - Jurkiewicz, Piotr - Pittner, Jiří - Hof, Martin - Lischka, H.
Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11428-11437. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400400810
Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40550506
Keywords : fluorescence * density functional theory * charge transfer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006636 - 7.0364667 - ÚOCHB 2012 RIV US eng J - Journal Article
Barbatti, M. - Szymczak, J. J. - Aquino, A. J. A. - Nachtigallová, Dana - Lischka, H.
The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study.
Journal of Chemical Physics. Roč. 134, č. 1 (2011), 14304/1-14304/5. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio calculations * excited states * nucleic acids * photodynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.333, year: 2011
Permanent Link: http://hdl.handle.net/11104/0200091 - 8.0364629 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Zelený, T. - Hobza, Pavel - Nachtigallová, Dana - Ruckenbauer, M. - Lischka, H.
Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 6 (2011), s. 631-643. ISSN 0010-0765
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio calculations * excited states * nucleic acids * photodynamics * QM/MM method
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 2011
Permanent Link: http://hdl.handle.net/11104/0200063 - 9.0364575 - ÚOCHB 2012 RIV GB eng J - Journal Article
Barbatti, M. - Aquino, A. J. A. - Szymczak, J. J. - Nachtigallová, Dana - Lischka, H.
Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation.
Physical Chemistry Chemical Physics. Roč. 13, č. 13 (2011), s. 6145-6155. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : initio calculations * excited states * nucleic acids * photodynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.573, year: 2011
Permanent Link: http://hdl.handle.net/11104/0200025 - 10.0364303 - ÚOCHB 2012 RIV US eng J - Journal Article
Nachtigallová, Dana - Aquino, A. J. A. - Szymczak, J. J. - Barbatti, M. - Hobza, Pavel - Lischka, H.
Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms.
Journal of Physical Chemistry A. Roč. 115, č. 21 (2011), s. 5247-5255. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio calculations * excited states * nucleic acids * photodynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006547