Search results
- 1.0558698 - ÚCHP 2023 RIV NL eng J - Journal Article
Dočkal, J. - Lísal, Martin - Moučka, F.
Polarizable force fields for accurate molecular simulations of aqueoussolutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+,F¯, ¯Cl, Br¯, I¯.
Journal of Molecular Liquids. Roč. 363, Sep 15 (2022), č. článku 119659. ISSN 0167-7322. E-ISSN 1873-3166
Institutional support: RVO:67985858
Keywords : molecular simulation * alkali halide * polarizable
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0332262File Download Size Commentary Version Access 0558698.pdf 0 1.3 MB Author’s postprint require - 2.0510304 - ÚCHP 2020 RIV US eng J - Journal Article
Dočkal, J. - Moučka, F. - Lísal, Martin
Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion.
Journal of Physical Chemistry C. Roč. 123, č. 43 (2019), s. 26379-26396. ISSN 1932-7447. E-ISSN 1932-7455
Grant - others:GA MŠk(CZ) LM2015042
Institutional support: RVO:67985858
Keywords : distribution functions * electrolytes * graphene
OECD category: Physical chemistry
Impact factor: 4.189, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0301849File Download Size Commentary Version Access jpcC_123_26379-26396_2019.pdf 4 6.3 MB Publisher’s postprint require - 3.0496426 - ÚT 2019 RIV NL eng J - Journal Article
Rouha, Michael - Nezbeda, I. - Hrubý, Jan - Moučka, F.
Higher virial coefficients of water.
Journal of Molecular Liquids. Roč. 270, November (2018), s. 81-86. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA ČR(CZ) GA16-02647S
Institutional support: RVO:61388998 ; RVO:67985858
Keywords : virial coefficients of water * virial expansion * polarizable BK3 model * TIP4P/2005 model
OECD category: Thermodynamics; Chemical process engineering (UCHP-M)
Impact factor: 4.561, year: 2018
https://www.sciencedirect.com/science/article/pii/S0167732217350778?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0289598 - 4.0485679 - ÚCHP 2018 RIV US eng J - Journal Article
Jirsák, Jan - Moučka, F. - Nezbeda, Ivo
Insight into Electrospinning via Molecular Simulations.
Industrial and Engineering Chemistry Research. Roč. 53, č. 19 (2014), s. 8257-8264. ISSN 0888-5885
Grant - others:GA MŠk(CZ) LM2010005
Institutional support: RVO:67985858
Keywords : dynamics simulations * liquid water * fields
OECD category: Physical chemistry
Impact factor: 2.587, year: 2014
Permanent Link: http://hdl.handle.net/11104/0280648 - 5.0473039 - ÚCHP 2017 RIV UA eng J - Journal Article
Nezbeda, Ivo - Jirsák, J. - Moučka, F. - Smith, W.R.
Application of Molecular Simulations: Insight into Liquid Bridging and Jetting Phenomena.
Condensed Matter Physics. Roč. 18, č. 1 (2015), s. 13602. ISSN 1607-324X. E-ISSN 2224-9079
Institutional support: RVO:67985858
Keywords : aqueous solution surfaces * floating liquid bridge * aqueous solution surfaces
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.621, year: 2015
Permanent Link: http://hdl.handle.net/11104/0270210 - 6.0472732 - ÚCHP 2017 RIV US eng J - Journal Article
Vlček, L. - Uhlík, F. - Moučka, F. - Nezbeda, Ivo - Chialvo, L.
Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry.
Journal of Physical Chemistry A. Roč. 119, č. 3 (2015), s. 488-500. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.883, year: 2015
Permanent Link: http://hdl.handle.net/11104/0269970 - 7.0472724 - ÚCHP 2020 RIV US eng J - Journal Article
Moučka, F. - Nezbeda, Ivo - Smith, W.R.
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Journal of Chemical Theory and Computation. Roč. 11, č. 4 (2015), s. 1756-1764. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * free-energy
OECD category: Physical chemistry
Impact factor: 5.301, year: 2015
Method of publishing: Limited access
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00018
Permanent Link: http://hdl.handle.net/11104/0269952 - 8.0472716 - ÚCHP 2017 RIV US eng J - Journal Article
Chialvo, A.A. - Moučka, F. - Chialvo, L. - Nezbeda, Ivo
Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization.
Journal of Physical Chemistry B. Roč. 119, č. 15 (2015), s. 5010-5019. ISSN 1520-6106. E-ISSN 1520-5207
Grant - others:USDE(US) DE-AC05-00OR22725
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.187, year: 2015
Permanent Link: http://hdl.handle.net/11104/0269946 - 9.0472709 - ÚCHP 2017 RIV GB eng J - Journal Article
Jirsák, J. - Moučka, F. - Škvor, J. - Nezbeda, Ivo
Aqueous Electrolyte Surfaces in Strong Electric Fields: Molecular Insight into Nanoscale Jets and Bridges.
Molecular Physics. Roč. 113, č. 8 (2015), s. 848-853. ISSN 0026-8976. E-ISSN 1362-3028
Institutional support: RVO:67985858
Keywords : molecular dynamics * floating water bridge * electrospinning
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.837, year: 2015
Permanent Link: http://hdl.handle.net/11104/0269939 - 10.0472545 - ÚCHP 2017 RIV NL eng J - Journal Article
Smith, W.R. - Moučka, F. - Nezbeda, Ivo
Osmotic Pressure of Aqueous Electrolyte Solutions via Molecular Simulations of Chemical Potentials: Application to NaCl.
Fluid Phase Equilibria. Roč. 407, Sl (2016), s. 76-83. ISSN 0378-3812. E-ISSN 1879-0224
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : osmotic pressure * chemical potential * molecular simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.473, year: 2016
Permanent Link: http://hdl.handle.net/11104/0269829File Download Size Commentary Version Access 0472545.pdf 3 397.7 KB Author’s postprint open-access