Search results
- 1.0583500 - ÚCHP 2025 RIV US eng J - Journal Article
Rezlerová, Eliška - Moučka, Filip - Předota, M. - Lísal, Martin
Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets.
Journal of Chemical Physics. Roč. 160, č. 9 (2024), č. článku 094701. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA21-27338S
Institutional support: RVO:67985858
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: https://hdl.handle.net/11104/0351469File Download Size Commentary Version Access 0583500.pdf 0 12.9 MB Author’s postprint require - 2.0579659 - ÚCHP 2025 RIV NL eng J - Journal Article
Dočkal, Jan - Mimrová, P. - Lísal, Martin - Moučka, Filip
Structure of aqueous alkali metal halide electrolyte solutions from molecular simulations of phase-transferable polarizable models.
Journal of Molecular Liquids. Roč. 394, 15 Jan (2024), č. článku 123797. ISSN 0167-7322. E-ISSN 1873-3166
Institutional support: RVO:67985858
Keywords : alkali halide * molecular simulation * solution
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: https://hdl.handle.net/11104/0348473File Download Size Commentary Version Access 0579659.pdf 1 1.7 MB Author’s postprint require - 3.0574327 - ÚCHP 2024 RIV GB eng J - Journal Article
Rezlerová, Eliška - Moučka, Filip - Předota, M. - Lísal, Martin
Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels.
Physical Chemistry Chemical Physics. Roč. 25, č. 32 (2023), s. 21579-21594. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-27338S
Institutional support: RVO:67985858
Keywords : electric-double layer * rutile 110 surface * molecular-dynamics
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0344668File Download Size Commentary Version Access pccp_25_21579-21594_2023.pdf 1 4.4 MB Publisher’s postprint require - 4.0572687 - ÚCHP 2024 RIV NL eng J - Journal Article
Matysová, P. - Lísal, Martin - Moučka, Filip
Molecular simulations of alkali metal halide hydrates.
Journal of Molecular Liquids. Roč. 384, 15 August (2023), č. článku 122197. ISSN 0167-7322. E-ISSN 1873-3166
Institutional support: RVO:67985858
Keywords : hydrate * alkali halide * molecular simulation
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: https://hdl.handle.net/11104/0343298File Download Size Commentary Version Access 0572687.pdf 0 4.5 MB Publisher’s postprint require - 5.0560272 - ÚCHP 2023 RIV US eng J - Journal Article
Dočkal, J. - Lísal, Martin - Moučka, Filip
Molecular dynamics of preferential adsorption in mixed alkali–halide electrolytes at graphene electrodes.
Journal of Chemical Physics. Roč. 157, č. 8 (2022), č. článku 0097425. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA21-27338S
Institutional support: RVO:67985858
Keywords : adsorption * molecular dynamics * electrolytes
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: https://hdl.handle.net/11104/0333260File Download Size Commentary Version Access 0560272_IR.pdf 0 29.4 MB Publisher’s postprint open-access - 6.0554860 - ÚCHP 2023 RIV NL eng J - Journal Article
Dočkal, J. - Lísal, Martin - Moučka, Filip
Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes.
Journal of Molecular Liquids. Roč. 353, 1 May (2022), č. článku 118776. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA ČR(CZ) GA21-27338S
Institutional support: RVO:67985858
Keywords : capacitive deionisation * double layer * electrolyte * graphene
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0329486File Download Size Commentary Version Access 0554860.pdf 0 4.6 MB Author’s postprint open-access - 7.0543767 - ÚCHP 2022 RIV NL eng J - Journal Article
Dědičová, Š. - Dočkal, J. - Moučka, Filip - Jirsák, Jan
Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents.
Journal of Molecular Liquids. Roč. 338, SEP 15 (2021), č. článku 116622. ISSN 0167-7322. E-ISSN 1873-3166
Institutional support: RVO:67985858
Keywords : conformation * molecular dynamics * molecular simulation
OECD category: Physical chemistry
Impact factor: 6.633, year: 2021
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0321885File Download Size Commentary Version Access 0543767.pdf 0 1.3 MB Author’s postprint open-access - 8.0524833 - ÚCHP 2021 RIV US eng J - Journal Article
Dočkal, J. - Lísal, Martin - Moučka, Filip
Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility.
Journal of Chemical Theory and Computation. Roč. 16, č. 6 (2020), s. 3677-3688. ISSN 1549-9618. E-ISSN 1549-9626
EU Projects: European Commission(XE) 760907 - VIMPP
Institutional support: RVO:67985858
Keywords : odium-chloride * thermodynamic properties * free-energy
OECD category: Physical chemistry
Impact factor: 6.006, year: 2020
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0309516File Download Size Commentary Version Access jctc_16_3677-3688_2020.pdf 0 1.5 MB Publisher’s postprint require - 9.0501958 - ÚCHP 2020 RIV NL eng J - Journal Article
Dočkal, J. - Svoboda, Martin - Lísal, Martin - Moučka, Filip
A General Hydrogen Bonding Definition Based on Three-dimensional Spatial Distribution Functions and Its Extension to Quantitative Structural Analysis of Solutions and General Intermolecular Bonds.
Journal of Molecular Liquids. Roč. 281, MAY 1 (2019), s. 225-235. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA ČR GA17-25100S; GA ČR GA16-02647S
EU Projects: European Commission(XE) 640979 - ShaleXenvironmenT
Grant - others:GA MŠk(CZ) LM2015042
Institutional support: RVO:67985858
Keywords : hydrogen bond * molecular simulation * solution
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 5.065, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0294044File Download Size Commentary Version Access 0501958.pdf 1 2.4 MB Author’s postprint require - 10.0494925 - ÚCHP 2019 RIV NL eng J - Journal Article
Svoboda, Martin - Moučka, Filip - Lísal, Martin
Saturated Aqueous NaCl Solution and Pure Water in Na-Montmorillonite Clay at Thermodynamic Conditions of Hydraulic Fracturing: Thermodynamics, Structure and Diffusion from Molecular Simulations.
Journal of Molecular Liquids. Roč. 271, DEC (2018), s. 490-500. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA ČR(CZ) GA16-12291S
EU Projects: European Commission(XE) 640979 - ShaleXenvironmenT
Institutional support: RVO:67985858
Keywords : disjoining pressure * grand canonical Monte Carlo * hydrogen-bond network
OECD category: Physical chemistry
Impact factor: 4.561, year: 2018
Permanent Link: http://hdl.handle.net/11104/0287964File Download Size Commentary Version Access 0494925.pdf 2 2 MB Author’s postprint open-access