Search results
- 1.0560272 - 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 - 2.0558698 - 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 - 3.0554860 - 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 - 4.0543767 - 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 - 5.0524833 - 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 - 6.0510304 - 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 - 7.0501958 - 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 - 8.0191764 - UOCHB-X 930088 CZ eng J - Journal Article
Hřebabecký, Hubert - Dočkal, J. - Holý, Antonín
Synthesis of Deoxy, Dideoxy and Didehydrodideoxy Analogues of 9-(á-D-Hexofuranosyl)adenine and 9-(4-.I.C./I.-Hydroxymethyl-ŕ-L-pentofuranosyl)adenine.
Collection of Czechoslovak Chemical Communications. Roč. 58, Special Issue (1993), s. 241-243. ISSN 0010-0765.
[Symposium on the Chemistry of Nucleic Acid Components /9./. Třešť, 13.09.1993-17.09.1993]
R&D Projects: GA AV ČR IA45512
Impact factor: 0.382, year: 1993
Permanent Link: http://hdl.handle.net/11104/0087499