Search results
- 1.0586514 - ÚOCHB 2025 RIV US eng J - Journal Article
Hrubeš, J. - Jaroš, Adam - Nemirovich, Tatiana - Teplá, M. - Petrželová, S.
Integrating Computational Chemistry into Secondary School Lessons.
Journal of Chemical Education. Roč. 101, č. 6 (2024), s. 2343-2353. ISSN 0021-9584. E-ISSN 1938-1328
Institutional support: RVO:61388963
Keywords : first-year undergraduate/general * interdisciplinary * computer-based learning * computational chemistry * atomic properties
Impact factor: 3, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jchemed.3c00908
Permanent Link: https://hdl.handle.net/11104/0353983 - 2.0585915 - ÚOCHB 2025 RIV CZ cze J - Journal Article
Jaroš, Adam - Straka, Michal
Endohedrální fullereny: od exotických chemických vazeb po molekulární obvody.
[Endohedral Fullerenes: From Exotic Chemical Bonding to Molecular Circuits.]
Chemické listy. Roč. 118, č. 4 (2024), s. 190-194. ISSN 0009-2770. E-ISSN 1213-7103
Institutional support: RVO:61388963
Keywords : endohedral fullerenes * exotic chemical bonding * actinides * molecular devices * memristor * spinristor
Impact factor: 0.6, year: 2022
Method of publishing: Open access
https://doi.org/10.54779/chl20240190
Permanent Link: https://hdl.handle.net/11104/0353554 - 3.0578866 - ÚOCHB 2024 RIV GB eng J - Journal Article
Jaroš, Adam - Straka, Michal
Unraveling actinide–actinide bonding in fullerene cages: a DFT versus ab initio methodological study.
Physical Chemistry Chemical Physics. Roč. 25, č. 45 (2023), s. 31500-31513. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-17806S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : quantum chemical calculations * density functional theory * metal-metal bonds
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3CP03606E
Permanent Link: https://hdl.handle.net/11104/0347780 - 4.0573719 - ÚOCHB 2024 RIV DE eng J - Journal Article
Jaroš, Adam - Sasar, M. - Tučková, Lucie - Bonab, E. F. - Badri, Z. - Straka, Michal - Foroutan-Nejad, Cina
Spinristor: A Spin-Filtering Memristor.
Advanced Electronic Materials. Roč. 9, č. 8 (2023), č. článku 2300360. ISSN 2199-160X. E-ISSN 2199-160X
R&D Projects: GA ČR(CZ) GA21-17806S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : first-principles computations * memristors * non-equilibrium Green's function * spin filters * spinristors
OECD category: Physical chemistry
Impact factor: 6.2, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/aelm.202300360
Permanent Link: https://hdl.handle.net/11104/0344101 - 5.0572312 - ÚOCHB 2024 RIV GB eng J - Journal Article
Tučková, Lucie - Jaroš, Adam - Foroutan-Nejad, Cina - Straka, Michal
A quest for ideal electric field-driven MX@C-70 endohedral fullerene memristors: which MX fits the best?
Physical Chemistry Chemical Physics. Roč. 25, č. 20 (2023), s. 14245-14256. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-17806S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : zeta valence quality * density functionals * basis sets
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3CP01149F
Permanent Link: https://hdl.handle.net/11104/0343052 - 6.0533646 - ÚOCHB 2021 RIV GB eng J - Journal Article
Hacaperková, E. - Jaroš, Adam - Kotek, J. - Notni, J. - Straka, Michal - Kubíček, V. - Hermann, P.
Al(iii)-NTA-fluoride: A simple model system for Al-F binding with interesting thermodynamics.
Dalton Transactions. Roč. 49, č. 39 (2020), s. 13726-13736. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : density functional methods * correlation energy * complexes
OECD category: Physical chemistry
Impact factor: 4.390, year: 2020
Method of publishing: Limited access
https://doi.org/10.1039/D0DT02644A
Permanent Link: http://hdl.handle.net/11104/0312372 - 7.0532361 - ÚOCHB 2021 RIV US eng J - Journal Article
Jaroš, Adam - Foroutan-Nejad, C. - Straka, Michal
From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes.
Inorganic Chemistry. Roč. 59, č. 17 (2020), s. 12608-12615. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : basis sets * electronic structure * energy
OECD category: Inorganic and nuclear chemistry
Impact factor: 5.165, year: 2020
Method of publishing: Limited access
https://doi.org/10.1021/acs.inorgchem.0c01713
Permanent Link: http://hdl.handle.net/11104/0310861 - 8.0520875 - ÚOCHB 2020 RIV US eng J - Journal Article
Jaroš, Adam - Bonab, E. F. - Straka, Michal - Foroutan-Nejad, C.
Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields.
Journal of the American Chemical Society. Roč. 141, č. 50 (2019), s. 19644-19654. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : basis sets * electronics * junctions
OECD category: Physical chemistry
Impact factor: 14.612, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/jacs.9b07215
Permanent Link: http://hdl.handle.net/11104/0305631 - 9.0489832 - ÚOCHB 2019 RIV DE eng J - Journal Article
Jaroš, Adam - Badri, Z. - Bora, P. L. - Bonab, E. F. - Marek, R. - Straka, Michal - Foroutan-Nejad, C.
How Does a Container Affect Acidity of its Content: Charge-Depletion Bonding Inside Fullerenes.
Chemistry - A European Journal. Roč. 24, č. 17 (2018), s. 4245-4249. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : ab initio calculations * acidity * chemical bond theory * fullerenes
OECD category: Physical chemistry
Impact factor: 5.160, year: 2018
Permanent Link: http://hdl.handle.net/11104/0284165