Search results

  1. 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. 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. 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. 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. 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
     

    Research data: CCDC, CCDC, CCDC, CCDC
     
  6. 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. 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/11104/0341746
    FileDownloadSizeCommentaryVersionAccess
    0570455.pdf0841 KBPublisher’s postprintrequire
     
     
  8. 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. 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. 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
     
     

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