Search results
- 1.0585161 - ÚFCH JH 2025 RIV GB eng J - Journal Article
Gibbard, J. A. - Kellow, C. S. - Verlet, Jan Raf Rogier
Photoelectron spectroscopy of the deprotonated tryptophan anion: the contribution of deprotomers to its photodetachment channels.
Physical Chemistry Chemical Physics. Roč. 26, č. 15 (2024), s. 12053-12059. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT EH22_008/0004649
Grant - others:Ministerstvo školství, mládeže a tělovýchovy(CZ) CZ.02.01.01/00/22_008/0004649
Institutional support: RVO:61388955
Keywords : uv absorption-band * basis-sets * acid * fluorescence * proteins * dynamics * tyrosine * spectra * atoms
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00309h
Permanent Link: https://hdl.handle.net/11104/0352903 - 2.0583469 - BFÚ 2024 RIV IE eng J - Journal Article
Bresciani, G. - Červinka, Jakub - Kostrhunová, Hana - Biancalana, L. - Bortoluzzi, M. - Pampaloni, G. - Novohradský, Vojtěch - Brabec, Viktor - Marchetti, F. - Kašpárková, Jana
N-Indolyl diiron vinyliminium complexes exhibit antiproliferative effects in cancer cells associated with disruption of mitochondrial homeostasis, ROS scavenging, and antioxidant activity.
Chemico-Biological Interactions. Roč. 385, NOV 1 2023 (2023), č. článku 110742. ISSN 0009-2797. E-ISSN 1872-7786
R&D Projects: GA ČR(CZ) GA23-06316S
Institutional support: RVO:68081707
Keywords : basis-sets * mechanisms * cisplatin * molecules * drugs * oxaliplatin * insertion * energies
OECD category: Biochemistry and molecular biology
Impact factor: 5.1, year: 2022
Method of publishing: Open access
https://www.sciencedirect.com/science/article/pii/S000927972300409X?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0351439 - 3.0583414 - ÚOCHB 2025 RIV US eng J - Journal Article
Zima, Václav - Marek, Aleš - Tureček, F.
Competitive Radical Migrations and Ribose Ring Cleavage in Adenosine and 2′-Deoxyadenosine Cation Radicals.
Journal of Physical Chemistry A. Roč. 128, č. 6 (2024), s. 1109-1123. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT(CZ) LTAUSA19094
Institutional support: RVO:61388963
Keywords : single-strand breaks * action spectroscopy * basis-sets
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpca.3c07906
Permanent Link: https://hdl.handle.net/11104/0351382 - 4.0582402 - ÚOCHB 2025 RIV GB eng J - Journal Article
Trojan, M. - Kučnirová, K. - Bouzková, Š. - Cvačka, Josef - Čejka, J. - Tavčar, G. - Rybáčková, M. - Kvíčala, J.
Quaternary ammonium fluorides and difluorosilicates as nucleophilic fluorination reagents.
Organic & Biomolecular Chemistry. Roč. 22, č. 5 (2024), s. 1047-1056. ISSN 1477-0520. E-ISSN 1477-0539
Institutional support: RVO:61388963
Keywords : basis-sets * efficient * design
Impact factor: 3.2, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3OB01875J
Permanent Link: https://hdl.handle.net/11104/0350784 - 5.0578700 - ÚOCHB 2024 RIV US eng J - Journal Article
Ferrão, L. F. A. - Pontes, M. A. P. - Fernandes, G. F. S. - Bettanin, F. - Aquino, A. J. A. - Lischka, H. - Nachtigallová, Dana - Machado, F. B. C.
Stability and Reactivity of the Phenalene and Olympicene Isomers.
Journal of Physical Chemistry A. Roč. 127, č. 45 (2023), s. 9430-9441. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : polycyclic aromatic hydrocarbons * perturbation theory * basis sets
OECD category: Inorganic and nuclear chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpca.3c04331
Permanent Link: https://hdl.handle.net/11104/0347612 - 6.0578423 - ÚFCH JH 2025 RIV GB eng J - Journal Article
Das, D. - Bharadwaz, Priyam - Mattaparthi, V. S. K.
Computational investigation on the effect of the peptidomimetic inhibitors (NPT100-18A and NPT200-11) on the α-synuclein and lipid membrane interactions.
Journal of Biomolecular Structure & Dynamics. (2023). ISSN 0739-1102
Institutional support: RVO:61388955
Keywords : molecular-dynamics simulations * lewy body disease * parkinsons-disease * force-field * basis-sets * system * oligomerization * accumulation * mutations * mechanism * alpha-Synuclein aggregation * membrane dynamics * dft * npt100-18a * npt200-11
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
https://www.tandfonline.com/doi/abs/10.1080/07391102.2023.2262599
Permanent Link: https://hdl.handle.net/11104/0347420 - 7.0578070 - ÚOCHB 2024 RIV GB eng J - Journal Article
Hejda, M. - Doležal, L. - Blahut, Jan - Hupf, E. - Tydlitát, J. - Jambor, R. - Růžička, A. - Beckmann, J. - Dostál, L.
N-Coordinated tellurenium(II) and telluronium(IV) cations: synthesis, structure and hydrolysis.
Dalton Transactions. Roč. 52, č. 44 (2023), s. 16235-16248. ISSN 1477-9226. E-ISSN 1477-9234
Institutional support: RVO:61388963
Keywords : consistent basis-sets * convergent basis-sets * crystal structure
OECD category: Inorganic and nuclear chemistry
Impact factor: 4, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3DT02404K
Permanent Link: https://hdl.handle.net/11104/0347099
Research data: CCDC - 8.0574593 - FZÚ 2024 RIV GB eng J - Journal Article
Šmydke, Jan
Using Koopmans' theorem for constructing basis sets: approaching high Rydberg excited states of lithium with a compact Gaussian basis.
Physical Chemistry Chemical Physics. Roč. 25, č. 30 (2023), s. 20250-20258. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA20-21179S
Institutional support: RVO:68378271
Keywords : Rydberg states * Gaussian basis sets * lithium * Koopmans' theorem * electronic structure
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 3.3, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0345698File Download Size Commentary Version Access 0574593.pdf 0 362.3 KB CC licence Publisher’s postprint open-access - 9.0574532 - BTÚ 2024 RIV US eng J - Journal Article
Motlová, Lucia - Šnajdr, Ivan - Kutil, Zsofia - Andris, Erik - Ptáček, Jakub - Novotná, Adéla - Nováková, Zora - Havlínová, Barbora - Tueckmantel, W. - Dráberová, Helena - Majer, Pavel - Schutkowski, M. - Kozikowski, A. - Rulíšek, Lubomír - Bařinka, Cyril
Comprehensive Mechanistic View of the Hydrolysis of Oxadiazole-Based Inhibitors by Histone Deacetylase 6 (HDAC6).
ACS Chemical Biology. Roč. 18, č. 7 (2023), s. 1594-1610. ISSN 1554-8929. E-ISSN 1554-8937
R&D Projects: GA ČR(CZ) GA21-31806S; GA ČR(CZ) GA23-05940S; GA MŠMT(CZ) LUAUS23247
Research Infrastructure: CIISB III - 90242; EATRIS-CZ IV - 90253
Institutional support: RVO:86652036 ; RVO:61388963
Keywords : BASIS-SETS * COSMO * ENERGY * REFINEMENT
OECD category: Biochemistry and molecular biology
Impact factor: 4, year: 2022
Method of publishing: Open access
https://pubs.acs.org/doi/10.1021/acschembio.3c00212
Permanent Link: https://hdl.handle.net/11104/0347139 - 10.0572312 - 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