Search results

  1. 1.
    0577700 - FZÚ 2024 RIV CH eng J - Journal Article
    Smolková, R. - Smolko, L. - Poupon, Morgane - Samoľová, Erika
    Pentacoordinate mixed-ligand Zn(II) complexes with flufenamato and niflumato ligands: crystal structure, spectral characterization and biological properties.
    Crystals. Roč. 13, č. 10 (2023), č. článku 1460. ISSN 2073-4352. E-ISSN 2073-4352
    R&D Projects: GA MŠMT LM2023065
    Institutional support: RVO:68378271
    Keywords : zinc * NSAID * X-ray diffraction * fluorescence * Hirshfeld surface
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 2.7, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0346821
    FileDownloadSizeCommentaryVersionAccess
    0577700.pdf07 MBCC LicencePublisher’s postprintopen-access
     
     
  2. 2.
    0573799 - FZÚ 2024 RIV GB eng J - Journal Article
    Shankar, M.G. - Kumaravel, R. - Subashini, A. - Ramamurthi, K. - Kučeráková, Monika - Dušek, Michal - Stoeckli-Evans, H.
    Syntheses, crystal structures, Hirshfeld surface analyses and energy frameworks of two 4-aminoantipyrine Schiff base compounds: (E)-4-{[4-(diethylamino)benzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one and (E)-4-[(4-fluorobenzylidene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.
    Acta Crystallographica Section E-Crystallographic Communications. Roč. 79, č. 6 (2023), s. 538-544. ISSN 2056-9890. E-ISSN 2056-9890
    R&D Projects: GA MŠMT LM2018110
    Institutional support: RVO:68378271
    Keywords : crystal structure * 4-aminoantipyrine * Hirshfeld surface analysis
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 0.9, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0344158
    FileDownloadSizeCommentaryVersionAccess
    0573799.pdf01.2 MBCC LicencePublisher’s postprintopen-access
     
     
  3. 3.
    0572303 - ÚFCH JH 2024 RIV NL eng J - Journal Article
    Haroon, M. - Baig, Mirza Wasif - Akhtar, T. - Tahir, M.N. - Ashfaq, M.
    Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives.
    Journal of Molecular Structure. Roč. 1287, SEP 2023 (2023), č. článku 135692. ISSN 0022-2860. E-ISSN 1872-8014
    Institutional support: RVO:61388955
    Keywords : El-Sayed rule * Hirshfeld surface analysis (HSA) * sf-X2C-S-TD-DFT * Single crystal XRD * Spin–orbit couplings
    OECD category: Physical chemistry
    Impact factor: 3.8, year: 2022
    Method of publishing: Limited access
    Permanent Link: https://hdl.handle.net/11104/0343047
    FileDownloadSizeCommentaryVersionAccess
    0572303.pdf07.8 MBPublisher’s postprintrequire
     
     
  4. 4.
    0564762 - FZÚ 2023 RIV NL eng J - Journal Article
    Razmara, Z. - Delarami, H.S. - Eigner, Václav - Dušek, Michal
    Single crystal structure feature and quantum mechanical studies of a new binuclear Bi (III) complex and its activity against Helicobacter pylori.
    Inorganic Chemistry Communications. Roč. 146, Dec. (2022), č. článku 110207. ISSN 1387-7003. E-ISSN 1879-0259
    R&D Projects: GA MŠMT LM2018110; GA ČR(CZ) GA18-10504S
    Institutional support: RVO:68378271
    Keywords : Di-nuclear Bi (III) complex * single-crystal X-ray diffraction * Hirshfeld surface * quantum mechanical * Helicobacter pylori
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.8, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.inoche.2022.110207
    Permanent Link: https://hdl.handle.net/11104/0336359
     
     
  5. 5.
    0560078 - FZÚ 2023 RIV NL eng J - Journal Article
    Hidaoui, S. - Hamdi, N. - Akouibaa, M. - Benali-Cherif, R. - Eigner, Václav - Dušek, Michal - Lachkar, M. - El Bali, B.
    Synthesis, crystal structure and catalytic activity of the new hybrid phosphate (C4H12N2)[Co(H2O)6](HPO4)2.
    Journal of Molecular Structure. Roč. 1265, č. 10 (2022), č. článku 133296. ISSN 0022-2860. E-ISSN 1872-8014
    Institutional support: RVO:68378271
    Keywords : hybrid phosphate * crystal structure * Hirshfeld surface * catalysis
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.8, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.molstruc.2022.133296
    Permanent Link: https://hdl.handle.net/11104/0333607
     
     
  6. 6.
    0560070 - FZÚ 2023 RIV NL eng J - Journal Article
    Jayashankar, J. - Hema, M.K. - Mahmoudi, G. - Masoudiasl, A. - Dušek, Michal - Montazerozohori, M. - Karthik, C.S. - Lokanath, N.K.
    N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies.
    Journal of Molecular Structure. Roč. 1268, Nov (2022), č. článku 133657. ISSN 0022-2860. E-ISSN 1872-8014
    Institutional support: RVO:68378271
    Keywords : disulfide * Hirshfeld surface * DFT * ADMET * molecular docking
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.8, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.molstruc.2022.133657
    Permanent Link: https://hdl.handle.net/11104/0333169
     
     
  7. 7.
    0557446 - FZÚ 2023 RIV GB eng J - Journal Article
    Goudarziafshar, H. - Yousefi, S. - Tyula, Y.A. - Dušek, Michal - Eigner, Václav
    Template synthesis, DNA binding, antimicrobial activity, Hirshfeld surface analysis, and 1D helical supramolecular structure of a novel binuclear copper(II) Schiff base complex.
    RSC Advances. Roč. 12, č. 22 (2022), s. 13580-13592. E-ISSN 2046-2069
    R&D Projects: GA ČR(CZ) GA14-03276S
    Institutional support: RVO:68378271
    Keywords : template synthesis * DNA binding * antimicrobial activity * Hirshfeld surface analysis * Schiff base complex * crystal structure
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.9, year: 2022
    Method of publishing: Open access
    Permanent Link: http://hdl.handle.net/11104/0331923
    FileDownloadSizeCommentaryVersionAccess
    0557446.pdf01.3 MBCC LicencePublisher’s postprintopen-access
     
     
  8. 8.
    0552800 - ÚEB 2022 RIV NL eng J - Journal Article
    Polo-Cuadrado, E. - Ferrer, Karoll - Osorio, E. - Brito, I. - Cisterna, J. - Gutiérrez, M.
    Crystal structure, Hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide.
    Journal of Molecular Structure. Roč. 1246, DEC 15 (2021), č. článku 131162. ISSN 0022-2860. E-ISSN 1872-8014
    Institutional support: RVO:61389030
    Keywords : Acetamide * Energy framework * Hirshfeld surface analysis * Quinoline * Single crystal X-ray
    OECD category: Organic chemistry
    Impact factor: 3.841, year: 2021
    Method of publishing: Open access
    http://doi.org/10.1016/j.molstruc.2021.131162
    Permanent Link: http://hdl.handle.net/11104/0327893
    FileDownloadSizeCommentaryVersionAccess
    2021_Polo-Cuadrado_JOURNAL OF MOLECULAR STRUCTURE_131162.pdf12.1 MBOtheropen-access
     
     
  9. 9.
    0545348 - FZÚ 2022 RIV US eng J - Journal Article
    Zakaria, N.L. - Pourayoubi, M. - Toularoud, M. E. - Dušek, Michal - Skořepová, Eliška
    Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides.
    Acta Crystallographica Section C-Structural Chemistry. Roč. 77, Apr (2021), s. 186-196. ISSN 2053-2296. E-ISSN 2053-2296
    R&D Projects: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA18-10504S
    EU Projects: European Commission(CZ) CZ.2.16/3.1.00/24510
    Institutional support: RVO:68378271
    Keywords : amidophosphoester * ahosphoric triamide * hydrogen bonding * crystal structure * NMR spectroscopy * diastereotopic groups * Hirshfeld surface analysis
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 1.184, year: 2021
    Method of publishing: Limited access
    https://doi.org/10.1107/S2053229621002047
    Permanent Link: http://hdl.handle.net/11104/0322174
     
     
  10. 10.
    0541692 - FZÚ 2022 RIV NL eng J - Journal Article
    El Bali, B. - Lachkar, M. - Direm, A. - Cetiner, E. - Sayin, K. - Dušek, Michal
    Experimental and computational studies of di-μ-chlorido-bis[chlorido(1,10-phenanthroline-K2N,N')nickel(II)] NiCl2(H2O)(C12N2H8): Crystal structure, quantitative analysis of the intermolecular interactions and electronic properties.
    Journal of Molecular Structure. Roč. 1227, Mar (2021), č. článku 129576. ISSN 0022-2860. E-ISSN 1872-8014
    R&D Projects: GA ČR(CZ) GA18-10438S; GA MŠMT(CZ) LO1603
    EU Projects: European Commission(CZ) CZ.2.16/3.1.00/24510
    Institutional support: RVO:68378271
    Keywords : Ni(II) complex * crystal structure * Hirshfeld surface analysis * MEP map * quantum chemical calculations
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.841, year: 2021
    Method of publishing: Limited access
    https://doi.org/10.1016/j.molstruc.2020.129576
    Permanent Link: http://hdl.handle.net/11104/0319223
     
     

  This site uses cookies to make them easier to browse. Learn more about how we use cookies.