Search results
- 1.0575796 - ÚT 2024 RIV US eng J - Journal Article
Klíma, M. - Celný, David - Janek, J. - Kolafa, J.
Properties of water and argon clusters developed in supersonic expansions.
Journal of Chemical Physics. Roč. 159, č. 12 (2023), č. článku 124302. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA22-28869S
Grant - others:NVIDIA Corporation(US) A2_FCHI_2022_017
Institutional support: RVO:61388998
Keywords : molecular-dynamics simulations * supercritical solutions ress * homogeneous nucleation * rapid expansion * particle formation
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 4.4, year: 2022
Method of publishing: Open access
https://pubs.aip.org/aip/jcp/article/159/12/124302/2912115/Properties-of-water-and-argon-clusters-developed
Permanent Link: https://hdl.handle.net/11104/0347807 - 2.0553346 - ÚT 2022 RIV US eng J - Journal Article
Celný, David - Klíma, M. - Kolafa, J.
Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum.
Journal of Chemical Theory and Computation. Roč. 17, č. 12 (2021), s. 7397-7405. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GX21-26601X
Institutional support: RVO:61388998
Keywords : energy * chemical calculations * cluster chemistry * nucleation * molecules
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jctc.1c00736
Permanent Link: http://hdl.handle.net/11104/0329639 - 3.0490437 - ÚCHP 2019 RIV US eng J - Journal Article
Moučka, Filip - Kolafa, J. - Lísal, Martin - Smith, W. R.
Chemical Potentials of Alkaline Earth Metal Halide Aqueous Electrolytes and Solubility of Their Hydrates by Molecular Simulation: Application to CaCl2, Antarcticite, and Sinjarite.
Journal of Chemical Physics. Roč. 148, č. 22 (2018), č. článku 222832. ISSN 0021-9606. E-ISSN 1089-7690
EU Projects: European Commission(XE) 640979 - ShaleXenvironmenT
Grant - others:NSERC(CA) STPGP 479466-15
Institutional support: RVO:67985858
Keywords : chemical potential * crystalline materials * electrolytes
OECD category: Physical chemistry
Impact factor: 2.997, year: 2018
Permanent Link: http://hdl.handle.net/11104/0285746File Download Size Commentary Version Access 0490437.pdf 1 1.3 MB Author’s postprint open-access - 4.0490325 - ÚOCHB 2019 RIV US eng J - Journal Article
Melcr, Josef - Martinez-Seara, Hector - Nencini, Ricky - Kolafa, J. - Jungwirth, Pavel - Ollila, O. H. Samuli
Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization.
Journal of Physical Chemistry B. Roč. 122, č. 16 (2018), s. 4546-4557. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA16-01074S; GA ČR(CZ) GA15-12386S
Institutional support: RVO:61388963
Keywords : molecular dynamics * calcium * sodium * membranes
OECD category: Physical chemistry
Impact factor: 2.923, year: 2018
Permanent Link: http://hdl.handle.net/11104/0284959 - 5.0366968 - ÚCHP 2012 RIV US eng J - Journal Article
Kolafa, J. - Lísal, Martin
Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side.
Journal of Chemical Theory and Computation. Roč. 7, č. 11 (2011), s. 3596-3607. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA104/08/0600
Grant - others:IGA J.E.PU(CZ) 53222 15 0006 01
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular dynamics * nose-hoover thermostat * verlet integrator
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.215, year: 2011
Permanent Link: http://hdl.handle.net/11104/0201776 - 6.0359133 - ÚCHP 2012 RIV NL eng J - Journal Article
Čapek, P. - Hejtmánek, Vladimír - Kolafa, J. - Brabec, Libor
Transport Properties of Stochastically Reconstructed Porous Media with Improved Pore Connectivity.
Transport in Porous Media. Roč. 88, č. 1 (2011), s. 87-106. ISSN 0169-3913. E-ISSN 1573-1634
R&D Projects: GA ČR GA203/09/1353; GA ČR GA203/05/0347
Institutional research plan: CEZ:AV0Z40720504; CEZ:AV0Z40400503
Keywords : viscous flow * simulated annealing * stochastic reconstruction
Subject RIV: CI - Industrial Chemistry, Chemical Engineering
Impact factor: 1.811, year: 2011
Permanent Link: http://hdl.handle.net/11104/0196973 - 7.0341495 - ÚCHP 2010 RIV US eng J - Journal Article
Lísal, Martin - Smith, W.R. - Kolafa, J.
Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase.
Journal of Physical Chemistry B. Roč. 109, č. 26 (2006), s. 12956-12965. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA AV ČR 1ET400720507; GA AV ČR IAA4072309
Grant - others:NRCC(CA) OGP1041
Institutional research plan: CEZ:AV0Z40720504
Keywords : simulation * molecular dynamics * electrolyte
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.115, year: 2006
Permanent Link: http://hdl.handle.net/11104/0005814 - 8.0312765 - ÚCHP 2009 RIV CZ eng J - Journal Article
Kolafa, J. - Moučka, F. - Nezbeda, Ivo
Handling Electrostatic Interactions in Molecular Simulations:.
[Zpracování elektrostatických interakcí v molekulárních simulacích: Systematická studie.]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 4 (2008), s. 481-506. ISSN 0010-0765
R&D Projects: GA AV ČR 1ET400720409
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular simulation * ewald summation * reaction field
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163742 - 9.0312023 - ÚOCHB 2009 RIV GB eng J - Journal Article
Picálek, J. - Minofar, Babak - Kolafa, J. - Jungwirth, Pavel
Aqueous solutions of ionic liquids: study of the solution/vapor interface using molecular dynamics simulations.
[Vodné roztoky iontových kapalin: studie rozhraní roztok/pára pomocí simulací molekulové dynamiky.]
Physical Chemistry Chemical Physics. Roč. 10, č. 37 (2008), s. 5765-5775. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA ČR GA203/07/1006; GA ČR(CZ) GD203/05/H001
Institutional research plan: CEZ:AV0Z40550506
Keywords : ionic liquids * surface tension * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.064, year: 2008
Permanent Link: http://hdl.handle.net/11104/0163196 - 10.0091475 - UCHP-M 20070274 RIV CZ cze J - Journal Article
Nezbeda, Ivo - Kolafa, J. - Lísal, Martin
Molekulární simulace klasických tekutin.
[Molecular Simulations of Classical Fluids.]
Československý časopis pro fyziku. Roč. 56, 3 (2006) , s. 148-151. ISSN 0009-0700
R&D Projects: GA AV ČR(CZ) 1ET400720409
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular simulations * monte carlo method * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0152058