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- 1.0572303 - ÚFCH JH 2024 RIV NL eng J - Journal Article
Haroon, M. - Mirza, Wasif Baig - 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 - 2.0549370 - ÚFCH JH 2022 RIV NL eng J - Journal Article
Zulfiqar, S. - Haroon, M. - Mirza, Wasif Baig - Tariq, M. - Ahmad, Z. - Tahir, M.N. - Akhtar, T.
Synthesis, crystal structure, anti-cancer, anti-inflammatory anti-oxidant and quantum chemical studies of 4-(pyrrolidine-2,5-dione-1-yl)phenol.
Journal of Molecular Structure. Roč. 1224, JAN 2021 (2021), č. článku 129267. ISSN 0022-2860. E-ISSN 1872-8014
Institutional support: RVO:61388955
Keywords : mass-spectra * succinimides * derivatives * dna * Pyrrolidinedione * Anti-inflammatory * Antioxidant * Anticancer * Quantum chemical * dft * dlpno-steom-ccsd
OECD category: Physical chemistry
Impact factor: 3.841, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0325382File Download Size Commentary Version Access 0549370.pdf 1 3.3 MB Publisher’s postprint require - 3.0506538 - ÚFCH JH 2020 RIV NL eng J - Journal Article
Haroon, M. - Akhtar, T. - Yousuf, M.J. - Mirza, Wasif Baig - Tahir, M.N. - Rasheed, L.
Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydraziny1))thiazole-4-carboxylate: Experimental and theoretical (DFT) studies.
Journal of Molecular Structure. Roč. 1167, SEP 2018 (2018), s. 154-160. ISSN 0022-2860. E-ISSN 1872-8014
Institutional support: RVO:61388955
Keywords : density-functional-theory * hartree-fock * mutagenic tautomerization * biological evaluation * dna
OECD category: Physical chemistry
Impact factor: 2.120, year: 2018
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0297783File Download Size Commentary Version Access 0506538.pdf 5 2 MB Publisher’s postprint require