Search results
- 1.0570807 - ÚFCH JH 2024 RIV US eng J - Journal Article
Tichý, O. - Pederzoli, Marek - Pittner, Jiří - Burda, J. V.
Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics–Molecular Mechanics Studies.
Journal of Chemical Theory and Computation. Roč. 19, č. 7 (2023), s. 1976-1985. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA19-06860S
Institutional support: RVO:61388955
Keywords : Chemical structure * Computational chemistry * Energy
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342144File Download Size Commentary Version Access 0570807.pdf 0 4.9 MB open access Publisher’s postprint open-access - 2.0562533 - ÚFCH JH 2023 RIV US eng J - Journal Article
Barbatti, M. (ed.) - Bondanza, M. - Crespo-Otero, R. - Demoulin, B. - Dral, P. O. - Granucci, G. - Kossoski, F. - Lischka, H. - Mennucci, B. - Mukherjee, S. - Pederzoli, Marek - Persico, M. - Pinheiro Jr., M. - Pittner, Jiří - Plasser, F. - Gil, E. S. - Stojanović, L.
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.
Journal of Chemical Theory and Computation. Roč. 18, č. 11 (2022), s. 6851-6865. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA19-06860S
Institutional support: RVO:61388955
Keywords : Newton-X platform * nuclear ensembles * computational chemistry
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0334846File Download Size Commentary Version Access 0562533.pdf 1 4.6 MB open access Publisher’s postprint open-access - 3.0547507 - ÚFCH JH 2022 RIV US eng J - Journal Article
Baig, Mirza Wasif - Pederzoli, Marek - Kývala, M. - Cwiklik, Lukasz - Pittner, Jiří
Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers.
Journal of Physical Chemistry B. Roč. 125, č. 42 (2021), s. 11617-11627. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA18-26751S; GA ČR(CZ) GA19-06860S
Institutional support: RVO:61388955
Keywords : BOPIDY-Based Photosenzitizers * photodynamic therapy * alkylation
OECD category: Physical chemistry
Impact factor: 3.466, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0323719File Download Size Commentary Version Access 0547507.pdf 4 3.7 MB Publisher’s postprint require 0547507preprint.pdf 1 3.6 MB Author´s preprint open-access - 4.0519352 - ÚFCH JH 2020 RIV US eng J - Journal Article
Pederzoli, Marek - Baig, Mirza Wasif - Kývala, M. - Pittner, Jiří - Cwiklik, Lukasz
Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics.
Journal of Chemical Theory and Computation. Roč. 15, č. 9 (2019), s. 5046-5057. ISSN 1549-9618. E-ISSN 1549-9626
Institutional support: RVO:61388955
Keywords : singlet oxygen generation * fluorescence spectroscopy * conical intersections * basis-sets * dyes * dft * approximation * substitution * transitions * absorption
OECD category: Physical chemistry
Impact factor: 5.011, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0304345File Download Size Commentary Version Access 0519352.pdf 12 6.1 MB Publisher’s postprint require - 5.0499044 - ÚFCH JH 2019 RIV CH eng J - Journal Article
Baig, Mirza Wasif - 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 - 6.0484085 - 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 - 7.0436032 - 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 - 8.0431078 - 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 - 9.0372349 - 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 - 10.0347014 - 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