Search results
- 1.0579659 - 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 - 2.0573290 - ÚCHP 2024 eng A - Abstract
Setničková, Kateřina - Tseng, H.-H. - Tung, K.-L. - Uchytil, Petr
Impact of the Intermediate Layer Structure on the CO2/CH4 Separation Performance of Carbon Molecular Sieving Membranes.
[International Conference on Inorganic Membranes (ICIM 16), hybrid conference /16./. Taipei, 28.06.2022-30.06.2022]
Method of presentation: Prezentace
Event organizer: National Taiwan University in Taipei
R&D Projects: GA ČR(CZ) GC19-23760J
Institutional support: RVO:67985858
Keywords : gas separation * carbon membrane * molecular sieve * molecular simulation
OECD category: Chemical process engineering
Permanent Link: https://hdl.handle.net/11104/0343751File Download Size Commentary Version Access KS_ICIM2022.pdf 0 3.6 MB Author´s preprint open-access - 3.0572687 - 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 - 4.0558698 - 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 - 5.0557464 - MBÚ 2023 RIV GB eng J - Journal Article
Verner, A. - Tokarský, J. - Čapková, P. - Ryšánek, P. - Benada, Oldřich - Henych, Jiří - Tolasz, Jakub - Kormunda, M. - Syrový, M.
Effect of crystal structure on nanofiber morphology and chemical modification, design of CeO2/PVDF membrane.
Polymer Testing. Roč. 110, JUN 2022 (2022), č. článku 107568. ISSN 0142-9418. E-ISSN 1873-2348
R&D Projects: GA MŠMT(CZ) EF18_046/0015586; GA MŠMT(CZ) LM2018124
Research Infrastructure: NanoEnviCz II - 90124
Institutional support: RVO:61388971 ; RVO:61388980
Keywords : molecular-dynamics simulations * cerium oxide * oxygen vacancies * stoichiometric reagents * nanostructured ceria * pvdf membranes * nanoceria * ceo2 * nanocrystals * chemistry * Polyvinylidene fluoride * CeO2 * Nanofiber * Structure * Morphology * Molecular simulation
OECD category: Immunology; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 5.1, year: 2022
Method of publishing: Open access
https://www.sciencedirect.com/science/article/pii/S0142941822000939?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0331514 - 6.0553591 - ÚCHP 2022 RIV GB eng J - Journal Article
Nezbeda, Ivo - Škvára, Jiří
On industrial applications of molecular simulations.
Molecular Simulation. Roč. 47, 10-11 (2021), s. 846-856. ISSN 0892-7022. E-ISSN 1029-0435
R&D Projects: GA ČR(CZ) GA18-05484S; GA ČR(CZ) GA20-06264S
Institutional support: RVO:67985858
Keywords : molecular simulation * selectrospinning process * needleless technology
OECD category: Physical chemistry
Impact factor: 2.346, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0328354File Download Size Commentary Version Access 08927022.2020.pdf 1 2.5 MB Publisher’s postprint require - 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 - 8.0522212 - ÚCHP 2021 RIV GB eng J - Journal Article
Williams, Ch.D. - Lísal, Martin
Coarse grained models of graphene and graphene oxide for usein aqueous solution.
2D Materials. Roč. 7, č. 2 (2020), č. článku 025025. ISSN 2053-1583. E-ISSN 2053-1583
Grant - others:EPSRC(GB) EP/R033366/1
Institutional support: RVO:67985858
Keywords : molecular simulation * graphene oxide * coarse graining
OECD category: Physical chemistry
Impact factor: 7.103, year: 2020
Method of publishing: Open access
https://iopscience.iop.org/article/10.1088/2053-1583/ab6f0c
Permanent Link: http://hdl.handle.net/11104/0308288File Download Size Commentary Version Access 0522212.pdf 1 2.2 MB Publisher’s postprint open-access - 9.0517336 - ÚT 2020 RIV ger A - Abstract
Celný, David - Thol, M. - Pohl, S. - Fingerhut, R. - Vinš, Václav - Span, R. - Vrabec, J.
Laufzeit-Nukleations-Kriterium für Molekularsimulationen metastabiler Zustände.
[Run time nucleation criteria for molecular simulation of metastable system states.]
German conference Thermodynamik-Kolloquium. Duisburg, 2019.
[German conference Thermodynamik-Kolloquium Duisburg 2019. 30.09.2019-02.10.2019, Duisburg]
R&D Projects: GA ČR(CZ) GA19-05696S
Institutional support: RVO:61388998
Keywords : molecular simulation * equation of state * metastable state * cluster criteria
OECD category: Thermodynamics
Permanent Link: http://hdl.handle.net/11104/0304859 - 10.0509633 - ÚT 2020 RIV DE ger A - Abstract
Celný, David - Thol, M. - Pohl, S. - Fingerhut, R. - Vinš, Václav - Span, R. - Vrabec, J.
Laufzeit-Nukleations-Kriterium für Molekularsimulationen metastabiler Zustände.
[Run time nucleation criteria for molecular simulation of metastable system states.]
German conference Thermodynamik-Kolloquium. Duisburg, 2019.
[German conference Thermodynamik-Kolloquium Duisburg 2019. 30.09.2019-02.10.2019, Duisburg]
R&D Projects: GA ČR(CZ) GA19-05696S
Institutional support: RVO:61388998
Keywords : molecular simulation * equation of state * metastable state * cluster criteria
OECD category: Thermodynamics
Permanent Link: http://hdl.handle.net/11104/0304644