Search results
- 1.0584509 - ÚOCHB 2025 RIV US eng J - Journal Article
Sarmah, Amrit - Hobza, Pavel - Chandra, A. K. - Mitra, S. - Nakajima, T.
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective.
ChemPhysChem. (2024), e202300938. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : molecular electronics * quantum transport * electronic transmission * kondo resonance * quantum dots
Impact factor: 2.9, year: 2022
https://doi.org/10.1002/cphc.202300938
Permanent Link: https://hdl.handle.net/11104/0352419 - 2.0584490 - 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. (2024), 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 - 3.0584483 - ÚOCHB 2025 RIV US eng J - Journal Article
Sarmah, Amrit - Sarma, M. - Nakajima, T. - Sarma, M. - Hobza, Pavel
Spintronics on Demand: Optically Tunable Kondo-Type Phenomena in Germanene-Azobenzene Single-Molecule Junctions.
Journal of Physical Chemistry C. Roč. 128, č. 11 (2024), s. 4687-4698. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : self-interaction error * electronic-properties * charge-transport
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcc.3c07449
Permanent Link: https://hdl.handle.net/11104/0352389 - 4.0576467 - ÚOCHB 2024 RIV US eng J - Journal Article
Sarmah, Amrit - Sarma, M. - Sarma, M. - Hobza, Pavel
Functional Design of a Reconfigurable Molecular Nanomachine: A Promising Domain for Optically Propelled Molecular Motors.
Journal of Physical Chemistry C. Roč. 127, č. 37 (2023), s. 18574-18585. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : conical intersections * conductance * spin
OECD category: Inorganic and nuclear chemistry
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcc.3c02533
Permanent Link: https://hdl.handle.net/11104/0346029 - 5.0576277 - 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 - 6.0576124 - 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 - 7.0575231 - FZÚ 2024 RIV US eng J - Journal Article
Mallada Faes, Benjamin Jose - Ondráček, Martin - Lamanec, Maximilián - Gallardo Caparrós, Aurelio Jesús - Jimenez-Martin, Alejandro - De La Torre Cerdeño, Bruno - Hobza, Pavel - Jelínek, Pavel
Visualization of π-hole in molecules by means of Kelvin probe force microscopy.
Nature Communications. Roč. 14, č. 1 (2023), č. článku 4954. E-ISSN 2041-1723
R&D Projects: GA ČR(CZ) GX20-13692X; GA MŠMT LM2023051; GA ČR(CZ) GX19-27454X
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : AFM * KPFM * π-hole * noncovalent
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Inorganic and nuclear chemistry (UOCHB-X)
Impact factor: 16.6, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0345262File Download Size Commentary Version Access 0575231.pdf 1 1.5 MB CC Licence Publisher’s postprint open-access - 8.0574915 - ÚOCHB 2024 RIV DE eng J - Journal Article
Sutradhar, D. - Sarmah, Amrit - Hobza, Pavel - Chandra, A. K.
Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual-gated Single Molecule Junction.
Chemistry - A European Journal. Roč. 29, č. 52 (2023), č. článku e202301473. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : beryllium bond * molecular electronics * π-hole * single-molecule junction * supramolecular chemistry
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/chem.202301473
Permanent Link: https://hdl.handle.net/11104/0344841 - 9.0572086 - 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 - 10.0570904 - ÚOCHB 2024 RIV US eng J - Journal Article
Civiš, Svatopluk - Lamanec, Maximilián - Špirko, Vladimír - Kubišta, J. - Špeťko, M. - Hobza, Pavel
Hydrogen Bonding with Hydridic Hydrogen–Experimental Low-Temperature IR and Computational Study: Is a Revised Definition of Hydrogen Bonding Appropriate?
Journal of the American Chemical Society. Roč. 145, č. 15 (2023), s. 8550-8559. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GX19-27454X
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : molecular interactions * X-H * charge
OECD category: Physical chemistry
Impact factor: 15, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/jacs.3c00802
Permanent Link: https://hdl.handle.net/11104/0342234