Search results
- 1.0439935 - ÚCHP 2015 RIV US eng J - Journal Article
Pařez, Stanislav - Předota, Milan - Machesky, M.
Dielectric Properties of Water at Rutile and Graphite Surfaces: Effect of Molecular Structure.
Journal of Physical Chemistry C. Roč. 118, č. 9 (2014), s. 4818-4834. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR GA13-09914S
Grant - others:GA ČR(CZ) GA13-08651S; GA MŠMT(CZ) LM2010005
Institutional support: RVO:67985858
Keywords : electric double layer * dynamics simulations * interfacial water
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.772, year: 2014
Permanent Link: http://hdl.handle.net/11104/0243104 - 2.0398865 - ÚCHP 2014 RIV GB eng J - Journal Article
Lísal, Martin - Předota, Milan - Brennan, J.K.
Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions.
Molecular Simulation. Roč. 39, č. 13 (2013), s. 1103-1120. ISSN 0892-7022. E-ISSN 1029-0435
R&D Projects: GA ČR GA13-09914S
Grant - others:GA ČR(CZ) GA13-08651S
Institutional support: RVO:67985858
Keywords : molecular dynamics * reaction ensemble Monte Carlo * slit and cylindrical nanopores
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.119, year: 2013
Permanent Link: http://hdl.handle.net/11104/0226280File Download Size Commentary Version Access 0398865.pdf 0 27.1 MB Author’s postprint open-access - 3.0352917 - ÚCHP 2011 RIV CZ eng J - Journal Article
Předota, Milan - Nezbeda, Ivo - Pařez, Stanislav
Coarse-Grained Potential for Interaction with a Spherical Colloidal Particle and Planar Wall.
Collection of Czechoslovak Chemical Communications. Roč. 75, č. 5 (2010), s. 527-545. ISSN 0010-0765
R&D Projects: GA ČR GA203/08/0094; GA AV ČR IAA400720802
Institutional research plan: CEZ:AV0Z40720504
Keywords : spherical colloidal particles * surface interaction * molecular simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.853, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192304 - 4.0341500 - ÚCHP 2010 RIV US eng J - Journal Article
Předota, Milan - Vlček, Lukáš
Comment on Parts 1 and 2 of the Series “Electric Double Layer at the Rutile (110) Surface”.
Journal of Physical Chemistry B. Roč. 111, č. 5 (2007), s. 1245-1247. ISSN 1520-6106. E-ISSN 1520-5207
Institutional research plan: CEZ:AV0Z40720504
Keywords : rutile * simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.086, year: 2007
Permanent Link: http://hdl.handle.net/11104/0005815 - 5.0340733 - ÚCHP 2010 RIV US eng J - Journal Article
Předota, Milan - Bandura, A.V. - Cummings, P.T. - Kubicki, J.D. - Wesolowski, D.J. - Chialvo, A.A. - Machesky, M.L.
Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials.
Journal of Physical Chemistry B. Roč. 108, č. 32 (2004), s. 12049-12060. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GP203/03/P083; GA ČR GA203/02/0805
Grant - others:OBES(US) ERKCC41
Institutional research plan: CEZ:AV0Z4072921
Keywords : surface * dynamics * rutile
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.834, year: 2004
Permanent Link: http://hdl.handle.net/11104/0005778 - 6.0340730 - ÚCHP 2010 RIV US eng J - Journal Article
Předota, Milan - Zhang, Z. - Fenter, P. - Wesolowski, D.J. - Cummings, P.T.
Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments.
Journal of Physical Chemistry B. Roč. 108, č. 32 (2004), s. 12061-12072. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GP203/03/P083; GA ČR GA203/02/0805
Institutional research plan: CEZ:AV0Z4072921
Keywords : ion * adsorption * rutile
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.834, year: 2004
Permanent Link: http://hdl.handle.net/11104/0005777 - 7.0317922 - ÚCHP 2009 RIV US eng J - Journal Article
Machesky, M.L. - Předota, Milan - Wesolowski, D.J. - Vlček, Lukáš - Cummings, P. T. - Rosenqvist, J. - Ridley, M.K. - Kubicki, J.D. - Bandura, A.V. - Kumar, N. - Sofo, J.O.
Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework.
[Protonace povrchu na rozhraní (110) rutilu: Explicitní zahrnutí solvatační struktury v rámci vylepšeného MUSIC modelu.]
Langmuir. Roč. 24, č. 21 (2008), s. 12331-12339. ISSN 0743-7463
R&D Projects: GA ČR GA203/08/0094; GA AV ČR 1ET400720507
Grant - others:M.K.R.(US) EAR/0124001; M.L.M(US) DE/AC05/00OR22725
Institutional research plan: CEZ:AV0Z40720504
Keywords : solid-liquid interface * surface * simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.097, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004947 - 8.0166840 - UCHP-M 20030157 RIV US eng J - Journal Article
Předota, Milan - Ben-Naim, A. - Nezbeda, Ivo
On Independence of the Solvation of Interaction Sites of a Water Molecule.
Journal of Chemical Physics. Roč. 118, č. 14 (2003), s. 6446-6454. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/01/0464; GA AV ČR IAA4072908
Institutional research plan: CEZ:AV0Z4072921
Keywords : water * thermodynamics * EPM5 mode
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.950, year: 2003
Permanent Link: http://hdl.handle.net/11104/0063949 - 9.0166549 - UCHP-M 20020238 RIV NL eng J - Journal Article
Rivera, J. L. - Předota, Milan - Chialvo, A. A. - Cummings, P. T.
Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water.
Chemical Physics Letters. Roč. 357, 3-4 (2002), s. 189-194. ISSN 0009-2614. E-ISSN 1873-4448
Grant - others:DE(US) AC05-00OR22725
Keywords : vapor-liquid equilibrium * water
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.526, year: 2002
Permanent Link: http://hdl.handle.net/11104/0001380 - 10.0166548 - UCHP-M 20020237 RIV GB eng J - Journal Article
Předota, Milan - Cummings, P. T. - Chialvo, A. A.
Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability.
Molecular Physics. Roč. 100, č. 16 (2002), s. 2703-2717. ISSN 0026-8976. E-ISSN 1362-3028
Grant - others:DE(US) AC05-00OR22725
Keywords : polarization interaction * Monte Carlo
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.617, year: 2002
Permanent Link: http://hdl.handle.net/11104/0063668