Search results
- 1.0480266 - ÚOCHB 2018 RIV NL eng J - Journal Article
Trachta, Michal - Bludský, Ota - Rubeš, Miroslav
The interaction of proteins with silica surfaces. Part I: Ab initio modeling.
Computational and Theoretical Chemistry. Roč. 1117, Oct 1 (2017), s. 100-107. ISSN 2210-271X. E-ISSN 1872-7999
R&D Projects: GA ČR(CZ) GP14-18521P; GA ČR GBP106/12/G015
Institutional support: RVO:61388963
Keywords : amino acids * side chains * silica * 2D zeolites * DFT * dispersion
OECD category: Physical chemistry
Impact factor: 1.443, year: 2017
Permanent Link: http://hdl.handle.net/11104/0276107 - 2.0477446 - ÚOCHB 2018 RIV GB eng J - Journal Article
Rubeš, Miroslav - Trachta, Michal - Koudelková, E. - Bulánek, R. - Kasneryk, Valeryia I. - Bludský, Ota
Methane adsorption in ADOR zeolites: a combined experimental and DFT/CC study.
Physical Chemistry Chemical Physics. Roč. 19, č. 25 (2017), s. 16533-16540. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP106/12/G015; GA ČR(CZ) GP14-18521P
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : basis set convergence * molecular dynamics * force fields
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 3.906, year: 2017
Permanent Link: http://hdl.handle.net/11104/0273800 - 3.0430382 - ÚOCHB 2015 RIV GB eng J - Journal Article
Položij, M. - Thang, H. V. - Rubeš, Miroslav - Eliášová, Pavla - Čejka, Jiří - Nachtigall, P.
Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56.
Dalton Transactions. Roč. 43, č. 27 (2014), s. 10443-10450. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR GBP106/12/G015; GA ČR(CZ) GP14-18521P
EU Projects: European Commission(XE) 604307 - CASCATBEL
Grant - others:GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : initio molecular dynamics * total energy calculations * wave basis set
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.197, year: 2014
Permanent Link: http://hdl.handle.net/11104/0235357