Search results
- 1.0500331 - ÚFCH JH 2019 RIV GB eng J - Journal Article
Hollas, D. - Pohl, M. N. - Seidel, R. - Aziz, E. F. - Slavíček, Petr - Winter, B.
Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window.
Scientific Reports. Roč. 7, č. 1 (2017), č. článku 756. ISSN 2045-2322. E-ISSN 2045-2322
Grant - others:GA ČR(CZ) GA13-34168S
Institutional support: RVO:61388955
Keywords : x-ray * liquid water * relaxation processes * proton * photoemission * energies
OECD category: Physical chemistry
Impact factor: 4.122, year: 2017
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0292423File Download Size Commentary Version Access 0500331.pdf 1 2.6 MB open access Publisher’s postprint open-access - 2.0500250 - ÚFCH JH 2019 RIV US eng J - Journal Article
Hollas, D. - Šištík, L. - Hohenstein, E. G. - Martínez, T. J. - Slavíček, Petr
Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.
Journal of Chemical Theory and Computation. Roč. 14, č. 1 (2018), s. 339-350. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:GA ČR(CZ) GA13-34168S
Institutional support: RVO:61388955
Keywords : quantum chemistry * ethylene * density-functional theory
OECD category: Physical chemistry
Impact factor: 5.313, year: 2018
Permanent Link: http://hdl.handle.net/11104/0292351File Download Size Commentary Version Access 0500250.pdf 2 715.5 KB Publisher’s postprint require - 3.0500238 - ÚFCH JH 2020 RIV US eng J - Journal Article
Takematsu, K. - Williamson, H. - Nikolovski, P. - Kaiser, J. T. - Sheng, Y. - Pospíšil, Petr - Towrie, M. - Heyda, J. - Hollas, D. - Záliš, Stanislav - Gray, H. B. - Vlček, Antonín - Winkler, J. R.
Two Tryptophans Are Better Than One in Accelerating Electron Flow through a Protein.
ACS Central Science. Roč. 5, č. 1 (2019), s. 192-200. ISSN 2374-7943. E-ISSN 2374-7951
R&D Projects: GA ČR GA17-01137S
Institutional support: RVO:61388955
Keywords : subunit interface * generation * excitation * dynamics
OECD category: Physical chemistry
Impact factor: 12.685, year: 2019
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0292342File Download Size Commentary Version Access 0500238.pdf 10 4.5 MB open access Publisher’s postprint open-access - 4.0472673 - ÚFCH JH 2017 RIV NL eng J - Journal Article
Hollas, D. - Svoboda, O. - Slavíček, Petr
Fragmentation of HCl-water clusters upon ionization: Non-adiabatic ab initio dynamics study.
Chemical Physics Letters. Roč. 622, FEB 2015 (2015), s. 80-85. ISSN 0009-2614. E-ISSN 1873-4448
Institutional support: RVO:61388955
Keywords : molecular-dynamics * energy * simulations * acid
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.860, year: 2015
Permanent Link: http://hdl.handle.net/11104/0270053 - 5.0472646 - ÚFCH JH 2017 RIV CZ cze J - Journal Article
Hollas, D. - Muchová, E. - Slavíček, Petr
Ve stínu elektronů: Kvantové efekty jader v chemii.
[In The Shadow of Electrons: Nuclear Quantum Effects in Chemistry.]
Chemické listy. Roč. 110, č. 5 (2016), s. 394-403. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA MŠMT LD12025
Institutional support: RVO:61388955
Keywords : water hexamer * quantum chemistry * nuclear quantum effects * zero point energy * quantum delocalization
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.387, year: 2016
Permanent Link: http://hdl.handle.net/11104/0269894File Download Size Commentary Version Access 0472646.pdf 1 868.3 KB Publisher’s postprint require - 6.0429553 - ÚFCH JH 2015 RIV US eng J - Journal Article
Poterya, Viktoriya - Kočišek, Jaroslav - Lengyel, Jozef - Svrčková, Pavla - Pysanenko, Andriy - Hollas, D. - Slavíček, Petr - Fárník, Michal
Clustering and Photochemistry of Freon CF2Cl2 on Argon and Ice Nanoparticles.
Journal of Physical Chemistry A. Roč. 118, č. 26 (2014), s. 4740-4749. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA14-08937S
Institutional support: RVO:61388955
Keywords : Chemical reactions * nanoparticles * Chlorine
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.693, year: 2014
Permanent Link: http://hdl.handle.net/11104/0234644 - 7.0373426 - BFÚ 2012 RIV US eng J - Journal Article
Banáš, P. - Hollas, D. - Zgarbová, M. - Jurečka, P. - Orozco, M. - Cheatham III, T.E. - Šponer, Jiří - Otyepka, M.
Performance of molecular mechanics force fields for RNA simulations: Stability of UUCG and GNRA hairpins.
Journal of Chemical Theory and Computation. Roč. 6, č. 12 (2010), s. 3836-3849. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LC06030; GA ČR(CZ) GD203/09/H046
Keywords : molecular dynamics * force fields * RNA * tetraloops
Subject RIV: BO - Biophysics
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0206527 - 8.0373416 - BFÚ 2012 RIV US eng J - Journal Article
Mlýnský, V. - Banáš, P. - Hollas, D. - Réblová, Kamila - Walter, N.G. - Šponer, Jiří - Otyepka, M.
Extensive molecular dynamics simulations showing that canonical G8 and protonated A38H+ forms are most consistent with crystal structures of hairpin ribozyme.
Journal of Physical Chemistry B. Roč. 114, č. 19 (2010), s. 6642-6652. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT(CZ) LC06030; GA MŠMT(CZ) GD203/09/H046
Keywords : molecular dynamics simulations * hairpin ribozyme
Subject RIV: BO - Biophysics
Impact factor: 3.603, year: 2010
Permanent Link: http://hdl.handle.net/11104/0006880 - 9.0353763 - BFÚ 2011 RIV US eng J - Journal Article
Banáš, P. - Hollas, D. - Zgarbová, M. - Jurečka, P. - Orozco, M. - Cheatham III, T.E. - Šponer, Jiří - Otyepka, M.
Performance of molecular mechanics force fields for RNA simulations: Stability of UUCG and GNRA hairpins.
Journal of Chemical Theory and Computation. Roč. 6, č. 12 (2010), s. 3836-3849. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LC06030; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GD203/09/H046; GA AV ČR(CZ) IAA400040802
Grant - others:GA MŠk(CZ) LC512
Program: LC
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : molecular dynamics * force fields * RNA * tetraloops
Subject RIV: BO - Biophysics
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192916 - 10.0345016 - BFÚ 2011 RIV US eng J - Journal Article
Mlýnský, V. - Banáš, P. - Hollas, D. - Réblová, Kamila - Walter, N.G. - Šponer, Jiří - Otyepka, M.
Extensive molecular dynamics simulations showing that canonical G8 and protonated A38H+ forms are most consistent with crystal structures of hairpin ribozyme.
Journal of Physical Chemistry B. Roč. 114, č. 19 (2010), s. 6642-6652. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA MŠMT(CZ) LC06030; GA ČR(CZ) GA203/09/1476; GA MŠMT(CZ) GD203/09/H046; GA AV ČR(CZ) IAA400040802; GA AV ČR(CZ) KJB400040901; GA AV ČR(CZ) 1QS500040581
Grant - others:GA MŠk(CZ) LC512
Program: LC
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : molecular dynamics simulations * hairpin ribozyme
Subject RIV: BO - Biophysics
Impact factor: 3.603, year: 2010
Permanent Link: http://hdl.handle.net/11104/0005937