STRUCTURAL CHEMISTRY (ONLINE)

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Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M-=-Fe, Cu or Mn). --:--. 2023-01-01
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT. --:---10. 2023-01-01
Spectral, structural, and thermodynamic properties of acetic acid-water solutions at different temperatures: A complete guideline for understanding bonding and structure of binary solutions. 34:125-138. 2023-01-01
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole. 1:1-16. 2022-01-01
Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations. 1:1-1283. 2022-01-01
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors. 33:1691-1706. 2022-01-01
New D2R partial agonist candidates: an in silico approach from statistical models, molecular docking, and ADME/Tox properties. 32:2019-2033. 2021-01-01
Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations. 32:1-1595. 2021-01-01
Computational investigation of the carmustine (BCNU) alkylation mechanism using the QTAIM, IQA, and NBO models. 1:1-96. 2020-01-01
Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions. 32:1-13. 2020-01-01
Drug design of new 5-HT6 antagonists: a QSAR study of arylsulfonamide derivatives. 31:1-1597. 2020-01-01
QSAR modelling and structural aspects concerning synthetic heterocycles with larvicidal activity against Aedes aegypti. 1:1-5. 2020-01-01
Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules. 1:00-1243. 2020-01-01
Solvent polarity effects on thermochemical and NMR parameters of spilanthol pharmacological agent: an experimental and DFT investigation. 1:1-12. 2020-01-01
Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity. 31:.-2103. 2020-01-01
Two Cu(I) complexes based on semicarbazone ligand: synthesis, crystal structure, Hirshfeld surface and anticancer activity evaluation against human cell lines. 31:171-180. 2020-01-01

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