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- 1.0585915 - 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 - 2.0581606 - ÚOCHB 2025 RIV GB eng J - Journal Article
Christou Tichotová, Markéta - Tučková, Lucie - Kocek, Hugo - Růžička, A. - Straka, Michal - Procházková, Eliška
Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.
Physical Chemistry Chemical Physics. Roč. 26, č. 3 (2024), s. 2016-2024. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-23014S
Institutional support: RVO:61388963
Keywords : residual dipolar couplings * benzyl-L-glutamate * NMR spectroscopy
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3CP04099B
Permanent Link: https://hdl.handle.net/11104/0349708 - 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 - 4.0573883 - ÚOCHB 2024 RIV GB eng J - Journal Article
Keller, W. - Sárosi, M. B. - Fanfrlík, Jindřich - Straka, Michal - Holub, Josef - McKee, M. L. - Hnyk, Drahomír
Boron-based octahedral dication experimentally detected: DFT surface confirms its availability.
RSC Advances. Roč. 13, č. 28 (2023), s. 19627-19637. E-ISSN 2046-2069
R&D Projects: GA ČR(CZ) GA22-03945S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : reaction pathway * dication * heteroborane cluster
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 3.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3RA03665K
Permanent Link: https://hdl.handle.net/11104/0344240File Download Size Commentary Version Access Boron-based.pdf 0 1.4 MB CC BY-NC licence Publisher’s postprint open-access Boron-based SI.pdf 0 947.8 KB CC BY-NC licence Publisher’s postprint open-access - 5.0573719 - 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 - 6.0572312 - 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 - 7.0571079 - ÚOCHB 2024 RIV GB eng J - Journal Article
Vícha, Jan - Vaara, J. - Straka, Michal
The essential role of symmetry in understanding 3He chemical shifts in endohedral helium fullerenes.
Physical Chemistry Chemical Physics. Roč. 25, č. 15 (2023), s. 10620-10627. 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 : nuclear magnetic resonance * ring currents * NMR
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D3CP00256J
Permanent Link: https://hdl.handle.net/11104/0342382 - 8.0568888 - ÚOCHB 2024 RIV DE eng J - Journal Article
Andris, Erik - Straka, Michal - Vrána, J. - Růžička, A. - Roithová, J. - Rulíšek, Lubomír
Can Copper(I) and Silver(I) be Hydrogen Bond Acceptors?
Chemistry - A European Journal. Roč. 29, č. 26 (2023), č. článku e202203769. ISSN 0947-6539. E-ISSN 1521-3765
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : copper * density functional calculations * gold * hydrogen bond * ion spectroscopy * IR spectroscopy * silver
OECD category: Physical chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/chem.202203769
Permanent Link: https://hdl.handle.net/11104/0340164 - 9.0561243 - ÚOCHB 2023 RIV DE eng J - Journal Article
Mehara, J. - Surendran, A. K. - van Wieringen, T. - Setia, D. - Foroutan-Nejad, Cina - Straka, Michal - Rulíšek, Lubomír - Roithová, J.
Cationic Gold(II) Complexes: Experimental and Theoretical Study.
Chemistry - A European Journal. Roč. 28, č. 60 (2022), č. článku e202201794. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : density functional calculations * electronic spectroscopy * gold * mass spectrometry * vibrational spectroscopy
OECD category: Physical chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/chem.202201794
Permanent Link: https://hdl.handle.net/11104/0333927 - 10.0559714 - ÚOCHB 2023 RIV GB eng J - Journal Article
Tučková, Lucie - Straka, Michal - Valiev, R. R. - Sundholm, D.
On the origin of the inverted singlet-triplet gap of the 5th generation light-emitting molecules.
Physical Chemistry Chemical Physics. Roč. 24, č. 31 (2022), s. 18713-18721. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-23261S
Institutional support: RVO:61388963
Keywords : activated delayed fluorescencedensity * functional theory * auxiliary basis-sets
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D2CP02364D
Permanent Link: https://hdl.handle.net/11104/0332922