Search Result "density functionaltheory (DFT)"


Research Article

DFT Study on Two Plausible Mechanistic Routes to Pyrazolo[3,4-d]pyrimidine-4- Amines from Pyrazoloformimidate

Journal: Current Organic Chemistry
Volume: 24 Issue: 2 Year: 2020 Page: 216-229
Author(s): Amal Al-Azmi

Research Article

Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation

Journal: Current Enzyme Inhibition
Volume: 14 Issue: 2 Year: 2018 Page: 104-113
Author(s): Mesli Fouzia,Missoum Noureddine,Ghomri Amina,Ghalem Said

Letter Article

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):

Research Article

Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 6 Year: 2021 Page: 465-476
Author(s): Siyamak Shahab,Masoome Sheikhi,Evgeni Kvasyuk,Aliaksei G. Sysa,Radwan Alnajjar,Aleksandra Strogova,Kseniya Sirotsina,Hanna Yurlevich,Darya Novik

Mini-Review Article

Ab initio Valence Bond Theory with Density Functional

Journal: Current Chinese Science
Volume: 3 Issue: 2 Year: 2023 Page: 141-153
Author(s):

Research Article

Diazo-coupling Reaction Between 2-Aminothiazole and Thymol;Synthesis, DFT Studies, and Specific Heat Capacity CalculationsUsing TGA-DSC

Journal: Current Physical Chemistry
Volume: 12 Issue: 1 Year: 2022 Page: 57-66
Author(s): Chandrakant H. Sarode,Sachin D. Yeole,Gaurav R. Gupta,Govinda P. Waghulde

Research Article

DFT and In-silico Investigations, along with In-vitro Antitumor and AntimicrobialAssessments of Pharmacological Molecules

Journal: Current Organic Synthesis
Volume: 20 Issue: 5 Year: 2023 Page: 523-545
Author(s): Mosa H. Alsehli,Daya S. Seth,Mohamed S.A. El-Gaby,Rawda M. Okasha,Tarek H. Afifi

Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

Journal: Current Medicinal Chemistry
Volume: 19 Issue: 30 Year: 2012 Page: 5219-5225
Author(s): A. Poater,A.G. Saliner,L. Cavallo,M. Poch,M. Sola,A.P. Worth

Research Article

Adsorption of Diethylstilbestrol Drug into BNNT: DFT/TD-DFT and Spectroscopic(Excited States, UV/Vis and NMR) Studies

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 347-361
Author(s):

Review Article

Quantum Mechanical (QM) Calculations Applied to ADMET Drug Prediction: A Review

Journal: Current Drug Metabolism
Volume: 18 Issue: 6 Year: 2017 Page: 511-526
Author(s): E. F. Silva-Júnior,T. M. Aquino,J. X. Araújo-Júnior

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