Search results
- 1.0523807 - ÚOCHB 2021 RIV US eng J - Journal Article
Hourahine, B. - Aradi, B. - Blum, V. - Bonafe, F. - Buccheri, A. - Camacho, C. - Cevallos, C. - Deshaye, M. Y. - Dumitrica, T. - Dominguez, A. - Ehlert, S. - Elstner, M. - van der Heide, T. - Hermann, J. - Irle, S. - Jakowski, J. - Kranz, J. J. - Köhler, C. - Kowalczyk, T. - Kubař, T. - Lee, I. S. - Lutsker, V. - Maurer, R. J. - Min, S. K. - Mitchell, I. - Negre, C. - Niehaus, T. A. - Niklasson, A. M. N. - Page, A. J. - Pecchia, A. - Penazzi, G. - Persson, M. P. - Řezáč, Jan - Sánchez, C. G. - Sternberg, M. - Stöhr, M. - Stuckenberg, F. - Tkatchenko, A. - Yu, V. W. z. - Frauenheim, T.
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
Journal of Chemical Physics. Roč. 152, č. 12 (2020), č. článku 124101. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388963
Keywords : tight-binding method * referenced Kohn-Sham * large molecular systems
OECD category: Physical chemistry
Impact factor: 3.488, year: 2020
Method of publishing: Open access
https://aip.scitation.org/doi/10.1063/1.5143190
Permanent Link: http://hdl.handle.net/11104/0308099 - 2.0475019 - ÚOCHB 2018 RIV US eng J - Journal Article
Kolář, Michal H. - Kubař, T.
Reaction Path Averaging: Characterizing the Structural Response of the DNA Double Helix to Electron Transfer.
Journal of Physical Chemistry B. Roč. 121, č. 7 (2017), s. 1520-1532. ISSN 1520-6106. E-ISSN 1520-5207
Institutional support: RVO:61388963
Keywords : excited-state dynamics * excitation energy transfer * solvation dynamics
OECD category: Physical chemistry
Impact factor: 3.146, year: 2017
Permanent Link: http://hdl.handle.net/11104/0271902 - 3.0443265 - ÚOCHB 2016 RIV US eng J - Journal Article
Kubillus, M. - Kubař, T. - Gaus, M. - Řezáč, Jan - Elstner, M.
Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems.
Journal of Chemical Theory and Computation. Roč. 11, č. 1 (2015), s. 332-342. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : molecular orbital methods * density functional theory * rational drug design
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0246057 - 4.0367999 - ÚOCHB 2012 RIV US eng J - Journal Article
Kolář, Michal - Kubař, T. - Hobza, Pavel
On the Role of London Dispersion Forces in Biomolecular Structure Determination.
Journal of Physical Chemistry B. Roč. 115, č. 24 (2011), s. 8038-8046. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512; GA ČR GAP208/11/0295
Grant - others:Korea Science and Ingineering Foundation(KR) R32-2008-000-10180-0; European Scince Found(XE) CZ.1.05/2.1.00/03.0058
Institutional research plan: CEZ:AV0Z40550506
Keywords : dispersion interaction * DNA * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.696, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006696 - 5.0353245 - ÚOCHB 2011 RIV US eng J - Journal Article
Kolář, Michal - Kubař, T. - Hobza, Pavel
Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation.
Journal of Physical Chemistry B. Roč. 114, č. 42 (2010), s. 13446-13454. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT LC512; GA ČR GA203/06/1727
Institutional research plan: CEZ:AV0Z40550506
Keywords : configurational entropy * dna...ligand binding * molecular dynamic
Subject RIV: CC - Organic Chemistry
Impact factor: 3.603, year: 2010
Permanent Link: http://hdl.handle.net/11104/0006224