Search Result "QTAIM analysis"
A Combined Topological ELF, NCI and QTAIM Study of Mechanism and Hydrogen Bond Controlling the Selectivity of the IMDC Reaction of Nitrone-alkene Obtained from m-allyloxybenzaldehyde
Journal: Letters in Organic Chemistry
Volume: 17 Issue: 4 Year: 2020 Page: 260-267
Author(s): Fouad Chafaa,Abdelmalek Khorief Nacereddine,Abdelhafid Djerourou
Inter- and Intra-Molecular Interactions by Quantum Theory of Atoms in Molecule
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010009
Effect of the Intramolecular Hydrogen Bond on the Active Metabolite Analogs of Leflunomide for Blocking the Plasmodium falciparum Dihydroorotate Dehydrogenase Enzyme: QTAIM, NBO, and Docking Study
Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 3 Year: 2021 Page: 480-491
Author(s): Reihaneh Heidarian,Mansoureh Zahedi-Tabrizi
Design, Synthesis, and Antimicrobial Evaluation of Novel Sulfonamide Modified withAzoles
Journal: Current Organic Chemistry
Volume: 28 Issue: 7 Year: 2024 Page: 558-572
Author(s):
Structure, Stability, and Electronic Feature Analyses of Substrates (MethylOrange and Vanadium Oxide)-Surfactant (Triton X-100) Complex: AComputational Insight
Journal: Current Applied Polymer Science
Volume: 5 Issue: 1 Year: 2022 Page: 60-71
Author(s): Rama Satya Sarveswara Srikanth Vemuri,Sarvesh Kumar Pandey,Govinda Prasad Khanal
NMR and FT-IR Investigation Study and Topological Analysis of VariousConformations of 2,5-dimethyl-2,5-dihydroxyl-1,4-dithian using Density FunctionalTheory Method
Journal: Current Organic Chemistry
Volume: 27 Issue: 13 Year: 2023 Page: 1123-1131
Author(s):
Synthesis, Structure, and Antimicrobial Properties of New Cobalt(II) Complexes with1-Propargylimidazoles
Journal: Current Organic Chemistry
Volume: 28 Issue: 9 Year: 2024 Page: 708-715
Author(s): Irina V. Sterkhova,Lidiya N. Parshina,Lyudmila A. Grishchenko,Tatyana N. Borodina,Lyudmila A. Belovezhets,Valentin A. Semenov
In silico Confirmation of the More Active Player Involved in Sulpho-to-seleno Amino Acid Transformations in Mushrooms
Journal: Current Physical Chemistry
Volume: 6 Issue: 3 Year: 2016 Page: 210-223
Author(s): Alexei N. Pankratov, Olga M. Tsivileva
DFT Study on the Interaction of Lenalidomide Anticancer Drug on theSurface of B12N12 Nanocluster
Journal: Letters in Organic Chemistry
Volume: 19 Issue: 7 Year: 2022 Page: 583-595
Author(s): Rakesh Kumar,Sadegh Kaviani,Masoome Sheikhi,Shamsa Sharifi
Synthesis, Antifungal Evaluation of 3-[{(1-aminomethyl) -5,7-dimethyl-2-oxoindolin-3-ylidene} amino]-2-phenylquinazolin-4(3H)-ones and theirNLO, MESP, Global Reactivity Descriptor, and AIM Study through DFTApproach
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 326-336
Author(s): Aniruddh Prasad Chaudhary,Sudhir Kumar Srivastava