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- 1.0501884 - ÚFCH JH 2020 RIV US eng J - Journal Article
Pluhařová, Eva - Jungwirth, Pavel - Matubayasi, N. - Maršálek, Ondřej
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach.
Journal of Chemical Theory and Computation. Roč. 15, č. 2 (2019), s. 803-812. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GJ17-01982Y; GA ČR(CZ) GBP208/12/G016
Grant - others:Akademie věd - GA AV ČR(CZ) L200401651
Institutional support: RVO:61388955 ; RVO:61388963
Keywords : INHOMOGENEOUS FLUID APPROACH * WATER REORIENTATION * MOLECULAR-DYNAMICS
OECD category: Physical chemistry; Physical chemistry (UOCHB-X)
Impact factor: 5.011, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0293866File Download Size Commentary Version Access 0501884.pdf 8 573.4 KB Publisher’s postprint require - 2.0421958 - ÚOCHB 2014 RIV US eng J - Journal Article
Pluhařová, Eva - Maršálek, Ondřej - Schmidt, B. - Jungwirth, Pavel
Ab initio molecular dynamics approach to a quantitative description of ion pairing in water.
Journal of Physical Chemistry Letters. Roč. 4, č. 23 (2013), s. 4177-4181. ISSN 1948-7185
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : ion pairing * charge transfer * water * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.687, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228270 - 3.0391513 - ÚOCHB 2014 RIV US eng J - Journal Article
Uhlig, Frank - Maršálek, Ondřej - Jungwirth, Pavel
Electron at the Surface of Water: Dehydrated or Not?
Journal of Physical Chemistry Letters. Roč. 4, č. 2 (2013), s. 338-343. ISSN 1948-7185
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : hydrated electron * surface solvation * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.687, year: 2013
Permanent Link: http://hdl.handle.net/11104/0220545 - 4.0382878 - ÚOCHB 2013 RIV US eng J - Journal Article
Pluhařová, Eva - Maršálek, Ondřej - Schmidt, B. - Jungwirth, Pavel
Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations.
Journal of Chemical Physics. Roč. 137, č. 18 (2012), 185101/1-185101/8. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GBP208/12/G016
Institutional research plan: CEZ:AV0Z40550506
Keywords : salt bridge * hydration * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0007474 - 5.0381404 - ÚOCHB 2013 RIV US eng J - Journal Article
Uhlig, Frank - Maršálek, Ondřej - Jungwirth, Pavel
Unraveling the Complex Nature of the Hydrated Electron.
Journal of Physical Chemistry Letters. Roč. 3, č. 20 (2012), s. 3071-3075. ISSN 1948-7185
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : hydrated electron * solvation * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.585, year: 2012
Permanent Link: http://hdl.handle.net/11104/0211883 - 6.0378663 - ÚOCHB 2013 RIV GB eng J - Journal Article
Pegado, L. - Maršálek, Ondřej - Jungwirth, Pavel - Wernersson, Erik
Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization.
Physical Chemistry Chemical Physics. Roč. 14, č. 29 (2012), s. 10248-10257. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP208/12/G016
Institutional research plan: CEZ:AV0Z40550506
Keywords : scaled charges * polarization * sulfate * hydration
Subject RIV: CC - Organic Chemistry
Impact factor: 3.829, year: 2012
Permanent Link: http://hdl.handle.net/11104/0210078 - 7.0376352 - ÚOCHB 2013 RIV US eng J - Journal Article
Vácha, R. - Maršálek, Ondřej - Willard, A. P. - Bonthuis, D. J. - Netz, R. R. - Jungwirth, Pavel
Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water.
Journal of Physical Chemistry Letters. Roč. 3, č. 1 (2012), s. 107-111. ISSN 1948-7185
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : water surface * charge transfer * molecular dynamics * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.585, year: 2012
Permanent Link: http://hdl.handle.net/11104/0208779 - 8.0376290 - ÚOCHB 2013 RIV US eng J - Journal Article
Maršálek, Ondřej - Uhlig, Frank - Vandevondele, J. - Jungwirth, Pavel
Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics.
Accounts of Chemical Research. Roč. 45, č. 1 (2012), s. 23-32. ISSN 0001-4842. E-ISSN 1520-4898
R&D Projects: GA ČR GA203/08/0114; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : solvated electron * water clusters * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 20.833, year: 2012
Permanent Link: http://hdl.handle.net/11104/0208732 - 9.0369349 - ÚOCHB 2012 RIV US eng J - Journal Article
Maršálek, Ondřej - Elles, C. G. - Pieniazek, P. A. - Pluhařová, Eva - Vande Vondele, J. - Bradforth, S. E. - Jungwirth, Pavel
Chasing charge localization and chemical reactivity following photoionization in liquid water.
Journal of Chemical Physics. Roč. 135, č. 22 (2011), 224510/1-224510/14. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LC512; GA ČR GA203/08/0114
Institutional research plan: CEZ:AV0Z40550506
Keywords : water photoionization * ab initio molecular dynamics * ultrafast spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.333, year: 2011
Permanent Link: http://hdl.handle.net/11104/0203436 - 10.0367189 - ÚOCHB 2012 RIV GB eng J - Journal Article
Gladich, Ivan - Pfalzgraff, W. - Maršálek, Ondřej - Jungwirth, Pavel - Roeselová, Martina - Neshyba, S.
Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.
Physical Chemistry Chemical Physics. Roč. 13, č. 44 (2011), s. 19960-19969. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GAP208/10/1724; GA MŠMT ME09064; GA MŠMT LC512
Grant - others:NSF(US) CHE-0909227
Institutional research plan: CEZ:AV0Z40550506
Keywords : molecular dynamics simulation * ice-vapor interface * quasi-liquid layer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.573, year: 2011
Permanent Link: http://hdl.handle.net/11104/0201942