Search results
- 1.0499044 - ÚFCH JH 2019 RIV CH eng J - Journal Article
Mirza, Wasif Baig - Pederzoli, Marek - Jurkiewicz, Piotr - Cwiklik, Lukasz - Pittner, Jiří
Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study.
Molecules. Roč. 23, č. 7 (2018), č. článku 1707. E-ISSN 1420-3049
R&D Projects: GA ČR(CZ) GAP208/12/0559; GA ČR(CZ) GA18-26751S
Institutional support: RVO:61388955
Keywords : water * simulation * vesicles * program * prodan * model * fluorescence
OECD category: Physical chemistry
Impact factor: 3.060, year: 2018
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0291334File Download Size Commentary Version Access 04989044.pdf 2 850.9 KB open access Publisher’s postprint require - 2.0484085 - ÚFCH JH 2018 RIV US eng J - Journal Article
Pederzoli, Marek - Pittner, Jiří
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene.
Journal of Chemical Physics. Roč. 146, č. 11 (2017), č. článku 114101. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional support: RVO:61388955
Keywords : configuration-interaction method * potential-energy surfaces * excited-state dynamics * photodissociation dynamics * electronic states * quantum dynamics
OECD category: Physical chemistry
Impact factor: 2.843, year: 2017
Permanent Link: http://hdl.handle.net/11104/0279279File Download Size Commentary Version Access 0484085.pdf 6 1.8 MB Publisher’s postprint require - 3.0436032 - ÚFCH JH 2015 RIV US eng J - Journal Article
Plasser, F. - Crespo-Otero, R. - Pederzoli, Marek - Pittner, Jiří - Lischka, H. - Barbatti, M.
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.
Journal of Chemical Theory and Computation. Roč. 10, č. 4 (2014), s. 1395-1405. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional support: RVO:61388955
Keywords : density-functional theory * resolved photoelectron spectroscopy * nonadiabatic molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.498, year: 2014
Permanent Link: http://hdl.handle.net/11104/0239856 - 4.0431078 - ÚFCH JH 2015 RIV NL eng J - Journal Article
Pederzoli, Marek - Sobek, Lukáš - Brabec, Jiří - Kowalski, K. - Cwiklik, Lukasz - Pittner, Jiří
Fluorescence of PRODAN in water: A computational QM/MM MD study.
Chemical Physics Letters. Roč. 597, MAR 2014 (2014), s. 57-62. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR(CZ) GAP208/12/0559
Institutional support: RVO:61388955
Keywords : Emission spectroscopy * Excited states * Molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.897, year: 2014
Permanent Link: http://hdl.handle.net/11104/0235712 - 5.0423992 - 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 - 6.0388827 - 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