Search results

  1. 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/11104/0366109
     
     
    Research data: CCDC
  2. 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/11104/0366002
     
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  3. 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. 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/11104/0365725
     
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  5. 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. 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/11104/0363212
     
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  7. 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/11104/0361847
     
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  8. 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/11104/0361034
     
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  9. 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. 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/11104/0360392
     
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