Search results
- 1.0584490 - ÚOCHB 2025 RIV DE eng J - Journal Article
Manna, Debashree - Lo, Rabindranath - Vacek, Jaroslav - Miriyala, Vijay Madhav - Bouř, Petr - Wu, Tao - Osifová, Zuzana - Nachtigallová, Dana - Dračínský, Martin - Hobza, Pavel
The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity.
Angewandte Chemie - International Edition. Roč. 63, č. 20 (2024), č. článku e202403218. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR(CZ) GA22-15374S
Institutional support: RVO:61388963
Keywords : hydrogen bonding * solvent effect * NMR * micro-solvation * slow-growth dynamics
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/anie.202403218
Permanent Link: https://hdl.handle.net/11104/0352407 - 2.0581575 - ÚOCHB 2025 RIV GB eng J - Journal Article
Berešová, Marie - Bufka, Jiří - Šafařík, Martin - Bouř, Petr - Šebestík, Jaroslav
Conformations and hydration of halopropionic acids studied by molecular dynamics and Raman optical activity.
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 309, March (2024), č. článku 123852. ISSN 1386-1425. E-ISSN 1873-3557
R&D Projects: GA ČR(CZ) GA22-04669S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : chiral halocompounds * Raman optical activity (ROA) * density functional theory (DFT) * solvation effects
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.saa.2024.123852
Permanent Link: https://hdl.handle.net/11104/0349676 - 3.0576277 - ÚOCHB 2025 RIV US eng J - Journal Article
Manna, Debashree - Lo, Rabindranath - Miriyala, Vijay Madhav - Nachtigallová, Dana - Trávníček, Z. - Hobza, Pavel
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes.
Journal of Computational Chemistry. Roč. 45, č. 4 (2024), s. 204-209. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : ammine complexes * charge transfer * COSMO * dative bond * dielectric constant * solvation energy * transition metals
OECD category: Inorganic and nuclear chemistry
Impact factor: 3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/jcc.27230
Permanent Link: https://hdl.handle.net/11104/0345838 - 4.0576124 - ÚOCHB 2024 RIV GB eng J - Journal Article
Lo, Rabindranath - Manna, Debashree - Miriyala, Vijay Madhav - Nachtigallová, Dana - Hobza, Pavel
Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system.
Physical Chemistry Chemical Physics. Roč. 25, č. 38 (2023), s. 25961-25964. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : covalent dative bonds * stability * explicit and implicit solvent models * solvent polarity * solvation energy
OECD category: Inorganic and nuclear chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3CP03445C
Permanent Link: https://hdl.handle.net/11104/0345725 - 5.0575698 - ÚOCHB 2024 RIV GB eng J - Journal Article
Lončarić, Doroteja - Movahedifar, F. - Štoček, Jakub Radek - Dračínský, Martin - Cvačka, Josef - Guan, S. - Bythell, B. J. - Císařová, I. - Masson, E. - Kaleta, Jiří
Solvent-controlled formation of alkali and alkali-earth-secured cucurbituril/guest trimers.
Chemical Science. Roč. 14, č. 35 (2023), s. 9258-9266. ISSN 2041-6520. E-ISSN 2041-6539
R&D Projects: GA ČR(CZ) GA20-13745S; GA MŠMT(CZ) LTAUSA19120
Institutional support: RVO:61388963
Keywords : solvation free-energies * crystal structures * model
OECD category: Organic chemistry
Impact factor: 8.4, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3SC02032K
Permanent Link: https://hdl.handle.net/11104/0345437 - 6.0572086 - ÚOCHB 2024 RIV DE eng J - Journal Article
Manna, Debashree - Lo, Rabindranath - Nachtigallová, Dana - Trávníček, Z. - Hobza, Pavel
The Impact of the Solvent Dielectric Constant on A←NH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems.
Chemistry - A European Journal. Roč. 29, č. 35 (2023), č. článku e202300635. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : charge transfer * constrained DFT * COSMO * dative bond * dielectric constant * solvation energy
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/chem.202300635
Permanent Link: https://hdl.handle.net/11104/0342924 - 7.0570455 - ÚFCH JH 2024 RIV GB eng J - Journal Article
Trojánek, Antonín - Mareček, Vladimír - Langmaier, Jan - Samec, Zdeněk
Effect of water solubility in organic solvents on the standard Gibbs energy of ion transfer across a water/organic solvent interface.
Electrochimica acta. Roč. 449, MAY 2023 (2023), č. článku 142222. ISSN 0013-4686. E-ISSN 1873-3859
R&D Projects: GA ČR(CZ) GA22-32631S
Institutional support: RVO:61388955
Keywords : Ion transfer voltammetry * Alkali metal and proton cations * Standard Gibbs energy of ion transfer * Solubility of water * Born-type model of ion solvation
OECD category: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Impact factor: 6.6, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0341746File Download Size Commentary Version Access 0570455.pdf 0 841 KB Publisher’s postprint require - 8.0568172 - ÚOCHB 2024 RIV US eng J - Journal Article
Tomaník, L. - Rulíšek, Lubomír - Slavíček, P.
Redox Potentials with COSMO-RS: Systematic Benchmarking with Different Databases.
Journal of Chemical Theory and Computation. Roč. 19, č. 3 (2023), s. 1014-1022. ISSN 1549-9618. E-ISSN 1549-9626
Institutional support: RVO:61388963
Keywords : solvation free energies * computational electrochemistry * reduction potentials
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jctc.2c00919
Permanent Link: https://hdl.handle.net/11104/0339508 - 9.0557831 - ÚOCHB 2023 RIV US eng J - Journal Article
Biriukov, Denys - Wang, H.-W. - Rampal, N. - Tempra, Carmelo - Kula, Patrik - Neuefeind, J. C. - Stack, A. G. - Předota, M.
The “good,“ the “bad,“ and the “hidden“ in neutron scattering and molecular dynamics of ionic aqueous solutions.
Journal of Chemical Physics. Roč. 156, č. 19 (2022), č. článku 194505. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388963
Keywords : solvation structure * free energy * simulations
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1063/5.0093643
Permanent Link: http://hdl.handle.net/11104/0331710 - 10.0556384 - MBÚ 2023 RIV NL eng J - Journal Article
Fadaei, Fatemeh - Tortora, M. - Gessini, A. - Masciovecchio, C. - Catalini, S. - Vigna, J. - Mancini, I. - Mele, A. - Vacek, J. - Řeha, David - Minofar, Babak - Rossi, B.
Structural specificity of groove binding mechanism between imidazolium-based ionic liquids and DNA revealed by synchrotron-UV Resonance Raman spectroscopy and molecular dynamics simulations.
Journal of Molecular Liquids. Roč. 347, FEB 1 2022 (2022), č. článku 118350. ISSN 0167-7322. E-ISSN 1873-3166
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : nucleic-acids * minor-groove * initial configurations * temperature-dependence * melting transitions * stability * systems * thermodynamics * localization * solvents * Synchrotron UV Resonance Raman * Molecular dynamics * Ionic liquids * Nucleic acids * Solvation
OECD category: Microbiology
Impact factor: 6, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0167732221030750?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0331345