Search results
- 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/11104/0346821File Download Size Commentary Version Access 0577700.pdf 0 7 MB CC Licence Publisher’s postprint open-access - 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/11104/0344158File Download Size Commentary Version Access 0573799.pdf 0 1.2 MB CC Licence Publisher’s postprint open-access - 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/11104/0343047File Download Size Commentary Version Access 0572303.pdf 0 7.8 MB Publisher’s postprint require - 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 - 5.0560078 - 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 - 6.0560070 - 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 - 7.0557446 - 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/11104/0331923File Download Size Commentary Version Access 0557446.pdf 0 1.3 MB CC Licence Publisher’s postprint open-access - 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/11104/0327893File Download Size Commentary Version Access 2021_Polo-Cuadrado_JOURNAL OF MOLECULAR STRUCTURE_131162.pdf 1 2.1 MB Other open-access - 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 - 10.0541692 - 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