Search results
- 1.0460809 - ÚOCHB 2017 RIV US eng J - Journal Article
Řezáč, Jan
Cuby: An Integrative Framework for Computational Chemistry.
Journal of Computational Chemistry. Roč. 37, č. 13 (2016), s. 1230-1237. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR GP13-01214P
Institutional support: RVO:61388963
Keywords : software framework * workflow automation * QM/MM * datasets * Ruby
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.229, year: 2016
Permanent Link: http://hdl.handle.net/11104/0260801 - 2.0459070 - ÚOCHB 2017 RIV US eng J - Journal Article
Shaffer, C. J. - Andrikopoulos, Prokopis C. - Řezáč, Jan - Rulíšek, Lubomír - Tureček, F.
Efficient Covalent Bond Formation in Gas-Phase Peptide-Peptide Ion Complexes with the Photoleucine Stapler.
Journal of the American Society for Mass Spectrometry. Roč. 27, č. 4 (2016), s. 633-645. ISSN 1044-0305. E-ISSN 1879-1123
R&D Projects: GA ČR(CZ) GA14-31419S; GA ČR GP13-01214P
Institutional support: RVO:61388963
Keywords : peptide-peptide ion complexes * laser photodissociation * diazirine chromophores * photoleucine * Born-Oppenheimer molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.786, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259337 - 3.0446669 - ÚOCHB 2016 RIV US eng J - Journal Article
Řezáč, Jan - Huang, Y. - Hobza, Pavel - Beran, G. J. O.
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods.
Journal of Chemical Theory and Computation. Roč. 11, č. 7 (2015), s. 3065-3079. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GP13-01214P; GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * Plesset perturbation theory * noncovalent interactions * interaction energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0248664 - 4.0444056 - ÚOCHB 2016 RIV CH eng J - Journal Article
Salahub, D. R. - Noskov, S. Y. - Lev, B. - Zhang, R. - Ngo, V. - Goursot, A. - Calaminici, P. - Köster, A. M. - Alvarez-Ibarra, A. - Mejía-Rodríguez, D. - Řezáč, Jan - Cailliez, F. - de la Lande, A.
QM/MM Calculations with deMon2k.
Molecules. Roč. 20, č. 3 (2015), s. 4780-4812. E-ISSN 1420-3049
R&D Projects: GA ČR GP13-01214P
Institutional support: RVO:61388963
Keywords : molecular dynamics simulations * polarizable force field * free energy path
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.465, year: 2015
http://www.mdpi.com/1420-3049/20/3/4780/htm
Permanent Link: http://hdl.handle.net/11104/0246724 - 5.0443660 - ÚOCHB 2016 RIV US eng J - Journal Article
Řezáč, Jan - de la Lande, A.
Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes.
Journal of Chemical Theory and Computation. Roč. 11, č. 2 (2015), s. 528-537. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GP13-01214P
Institutional support: RVO:61388963
Keywords : adapted perturbation theory * density functional theory * intermolecular interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0246374 - 6.0398455 - ÚOCHB 2014 RIV NL eng J - Journal Article
Klemsa, Jakub - Řezáč, Jan
Parallel low-memory quasi-Newton optimization algorithm for molecular structure.
Chemical Physics Letters. Roč. 584, Oct 1 (2013), s. 10-13. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GP13-01214P
Institutional support: RVO:61388963
Keywords : geometry optimization * parallelization * molecular graph
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.991, year: 2013
Permanent Link: http://hdl.handle.net/11104/0225938