Search results
- 1.0619369 - ÚACH 2026 RIV NL eng J - Journal Article
Taher, D. - Al-Said, N. H. - Albanna, M. - Kloda, Matouš - Mustafa, M. - Helal, W. - Assaf, K. I. - Hourani, W. - Kotob, W. R. - Saleh, S. - Makahleh, A. - Rabba'a, M. M.
Biological activity evaluation and molecular docking studies of newly synthesized β-ketoiminato-based palladium complexes.
Inorganica chimica acta. Roč. 583, AUG (2025), č. článku 122711. ISSN 0020-1693. E-ISSN 1873-3255
Institutional support: RVO:61388980
Keywords : Anticancer activity * Coordination complex * Crystal structure * DFT * Docking studies * H···Pd anagostic interactions
OECD category: Inorganic and nuclear chemistry
Impact factor: 2.7, year: 2023 ; AIS: 0.282, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1016/j.ica.2025.122711
Permanent Link: https://hdl.handle.net/11104/0366109Research data: CCDC - 2.0619261 - FZÚ 2026 RIV NL eng J - Journal Article
Lamonova, K. - Prokhorov, Andriy - Schmidbauer, M. - Kwasniewski, A. - Kazarinov, Y. - Konuhova, M. - Platonenko, A. - Remeš, Zdeněk - Ridzoňová, K. - Buryi, M.
Luminescence properties of ZnSe single crystals co-doped with Fe and Cr.
Optical Materials: X. Roč. 25, Feb (2025), č. článku 100393. ISSN 2590-1478
R&D Projects: GA ČR(CZ) GC24-10607J
Institutional support: RVO:68378271
Keywords : Co-doped * ZnSe single crystals * HR-XRD * EPR * luminescence spectra * DFT calculation * modified crystal field theory
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Method of publishing: Open access
DOI: https://doi.org/10.1016/j.omx.2024.100393
Permanent Link: https://hdl.handle.net/11104/0366002File Download Size Commentary Version Access 0619261.pdf 1 5 MB CC Licence Publisher’s postprint open-access - 3.0619193 - ÚFCH JH 2026 RIV DE eng J - Journal Article
Al Hamwi, H. - Rippke, M. - Lindenau, K. - Spannenberg, A. - Lamač, Martin - Reiss, F. - Beweries, T.
The Dinuclear Zirconocene Complex [(Cp2Zr)2(μ-Me)(μ-C2Ph)] as a Platform for Small Molecule Activation.
Chemistry - A European Journal. (2025). ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT EH22_008/0004558
Institutional support: RVO:61388955
Keywords : c single bond * group-4 metallocene complexes * structural-characterization * quantum-theory * basis-sets * copolymerization * homopolymerization * approximation * titanocene * catalysis * dft * dinuclear complexes * hydrides * metallocenes * zirconium
OECD category: Physical chemistry
Impact factor: 3.9, year: 2023 ; AIS: 0.89, rok: 2023
Method of publishing: Open access
Result website:
https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202500857
DOI: https://doi.org/10.1002/chem.202500857
Permanent Link: https://hdl.handle.net/11104/0365928 - 4.0618929 - ÚOCHB 2026 RIV US eng J - Journal Article
Sai Kumar, G. - Kumar, D. - Thakur, A. - Gupta, M. - Kumar Velpula, P. - Lo, Rabindranath - Jayaramulu, K.
Single-Atom Based Metal-Organic Frameworks for Efficient C-S Cross-Coupling.
Chemistry-An Asian Journal. Roč. 20, č. 7 (2025), č. článku e202401578. ISSN 1861-4728. E-ISSN 1861-471X
Institutional support: RVO:61388963
Keywords : single atom catalyst (SAC) * metal-organic framework (MOF) * stability * C-S coupling * density functional theory (DFT)
Impact factor: 3.5, year: 2023 ; AIS: 0.725, rok: 2023
Method of publishing: Limited access
Result website:
https://doi.org/10.1002/asia.202401578DOI: https://doi.org/10.1002/asia.202401578
Permanent Link: https://hdl.handle.net/11104/0365725File Download Size Commentary Version Access 10.1002asia.202401578.pdf 1 3.2 MB Publisher’s postprint require - 5.0618673 - FZÚ 2026 RIV NL eng J - Journal Article
Khorramaki, M. - Pourayoubi, M. - Yazdan-Abad, V.R. - Darugar, V. - Vakili, M. - Eigner, Václav - Dušek, Michal
Supramolecular assembly mediated through NH···OX (X = C, N, P) hydrogen bonds and Y···π (Y = Br, π) contacts: Structural/computational studies of the P(O)(NHC(O)C6H4-3-NO2)(NHC6H4-3-Br)2 phosphoric triamide.
Journal of Molecular Structure. Roč. 1321, Feb (2025), č. článku 140068. ISSN 0022-2860. E-ISSN 1872-8014
R&D Projects: GA MŠMT LM2023051
Institutional support: RVO:68378271
Keywords : phosphoric triamide * noncovalent interaction * Hirshfeld surface analysis * DFT * NBO
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4, year: 2023 ; AIS: 0.385, rok: 2023
DOI: https://doi.org/10.1016/j.molstruc.2024.140068
Permanent Link: https://hdl.handle.net/11104/0365519 - 6.0605452 - FZÚ 2025 RIV GB eng J - Journal Article
Jimenez-Martin, Alejandro - Gallardo Caparrós, Aurelio Jesús - De La Torre Cerdeño, Bruno
Coverage-modulated halogen bond geometry transformation in supramolecular assemblies.
Nanoscale. Roč. 15, č. 40 (2023), s. 16354-16361. ISSN 2040-3364. E-ISSN 2040-3372
R&D Projects: GA MŠMT LM2023051
Institutional support: RVO:68378271
Keywords : on-surface reaction * SPM * DFT * halogen bonding
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 5.8, year: 2023 ; AIS: 1.14, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1039/D3NR03899H
Permanent Link: https://hdl.handle.net/11104/0363212File Download Size Commentary Version Access 0605452.pdf 0 7.1 MB CC Licence Publisher’s postprint open-access - 7.0604459 - ÚOCHB 2026 RIV GB eng J - Journal Article
Pazderková, Markéta - Králík, F. - Kocek, Hugo - Christou Tichotová, Markéta - Tučková, Lucie - Bednárová, Lucie - Procházková, Eliška
Chiroptical spectroscopy complemented by quantum chemical calculations accurately predicts the absolute configuration of P-chirogenic compounds.
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 330, April (2025), č. článku 125674. ISSN 1386-1425. E-ISSN 1873-3557
R&D Projects: GA ČR(CZ) GA21-23014S
Institutional support: RVO:61388963
Keywords : P-chirogenic molecules * chiroptical spectroscopy * DFT calculations * stereochemistry on phosphorus atom
Impact factor: 4.3, year: 2023 ; AIS: 0.522, rok: 2023
Method of publishing: Limited access
Result website:
https://doi.org/10.1016/j.saa.2024.125674DOI: https://doi.org/10.1016/j.saa.2024.125674
Permanent Link: https://hdl.handle.net/11104/0361847File Download Size Commentary Version Access 10.1016j.saa.2024.125674.pdf 2 6.2 MB Publisher’s postprint require - 8.0603718 - ÚFCH JH 2025 RIV CZ cze J - Journal Article
Bičák, Vojtěch - Liška, Alan - Ludvík, Jiří
Stereoelektrochemie tetranitrokalix[4]arenů.
[Stereoelectrochemistry of Tetranitrocalix[4]arenes.]
Chemické listy. Roč. 118, č. 7 (2024), s. 359-367. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA ČR(CZ) GA21-23261S
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388955
Keywords : electrochemical reduction * molecules * nitro * stereoelectrochemistry * atropoisomers of calix [4]arenes * electrochemical reduction of nitro-derivatives * polarography * voltammetry * DFT calculations
OECD category: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Impact factor: 0.6, year: 2023 ; AIS: 0.019, rok: 2023
Method of publishing: Limited access
Result website:
http://www.chemicke-listy.cz/ojs3/index.php/chemicke-listy/article/view/4855DOI: https://doi.org/10.54779/chl20240359
Permanent Link: https://hdl.handle.net/11104/0361034File Download Size Commentary Version Access 0603718.pdf 0 897.1 KB Publisher’s postprint require - 9.0603582 - MBÚ 2025 RIV ET eng J - Journal Article
Agnihotri, N. - Mohini, M. - Al-Resayes, S. I. - Javed, S. - Azam, M. - Saurav, Kumar - Muthu, S. - Kumar, V. - Singh, M.
A spectrophotometric determination and the quantum chemical investigation of Pd(II)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran complex.
Bulletin of the Chemical Society of Ethiopia. Roč. 38, č. 3 (2024), s. 591-603. ISSN 1011-3924. E-ISSN 1726-801X
Institutional support: RVO:61388971
Keywords : set model chemistry * palladium(ii) complexes * antitumor-activity * total energies * potent * Palladium * 3-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran * Extractive spectrophotometric determination * dft * mep * Docking
OECD category: Microbiology
Impact factor: 1.3, year: 2023 ; AIS: 0.159, rok: 2023
Method of publishing: Open access
Result website:
https://www.ajol.info/index.php/bcse/article/view/266810DOI: https://doi.org/10.4314/bcse.v38i3.4
Permanent Link: https://hdl.handle.net/11104/0360923 - 10.0603106 - ÚOCHB 2026 RIV NL eng J - Journal Article
Stanczak, Agnieszka - Kipouros, I. - Eminger, Petr - Dunietz, E. M. - Solomon, E. I. - Rulíšek, Lubomír
Coupled binuclear copper sites in biology: An experimentally-calibrated computational perspective.
Coordination Chemistry Reviews. Roč. 525, February (2025), č. článku 216301. ISSN 0010-8545. E-ISSN 1873-3840
R&D Projects: GA MŠMT(CZ) LUAUS24230
Institutional support: RVO:61388963
Keywords : coupled binuclear copper (CBC) * [Cu2O2] active sites * QM/MM modeling * WFT& DFT * spectroscopy * kinetics * structure/function correlations
Impact factor: 20.3, year: 2023 ; AIS: 3.482, rok: 2023
Method of publishing: Limited access
Result website:
https://doi.org/10.1016/j.ccr.2024.216301DOI: https://doi.org/10.1016/j.ccr.2024.216301
Permanent Link: https://hdl.handle.net/11104/0360392File Download Size Commentary Version Access 10.1016j.ccr.2024.216301.pdf 3 10.2 MB Publisher’s postprint require