Search Result "HOMO-LUMO interactions"

Research Article

Chitosan-Aflatoxins B1, M1 Interaction: A Computational Approach

Journal: Current Organic Chemistry
Volume: 21 Issue: 28 Year: 2017 Page: 2877-2883
Author(s): L. A. Juarez-Morales,H. Hernandez-Cocoletzi,E. Chigo-Anota,E. Aguila-Almanza,M. G. Tenorio-Arvide

Research Article

Design, Synthesis, and Quantum Chemical Calculations of 2,6-Diphenylspiro[cyclohexane-1,3’-pyrido[1,2-a]pyrimidine]-2’,4,4’-trione through DFT approach

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 12 Year: 2019 Page: 983-995
Author(s): Roop Kumar,Poornima Devi,Anil K. Verma,Abha Bishnoi

Review Article

Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review

Journal: Current Organic Chemistry
Volume: 24 Issue: 3 Year: 2020 Page: 314-331
Author(s): Letícia S. Braga,Daniel H. S. Leal,Kamil Kuca,Teodorico C. Ramalho

DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine

Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010007

Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches

Journal: Protein & Peptide Letters
Volume: 22 Issue: 10 Year: 2015 Page: 903-912
Author(s): Omkar Singh,Kumar R. Kakularam,Pallu Reddanna,Polamarasetty Aparoy

Theoretical Study and Principal Component Analysis of Focal Adhesion Kinase Inhibitors

Journal: Current Physical Chemistry
Volume: 5 Issue: 4 Year: 2015 Page: 337-346
Author(s):

Research Article

Improvement of the Optoelectronic Properties of Organic Molecules for Nanoelectronics and Solar Cells Applications: via DFT-B3LYP Investigations

Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 39-46
Author(s): Fouad Nimr Ajeel,Alaa Mohsin Khuodhair,Samir Mahdi AbdulAlmohsin

Research Article

One Pot Synthesis, Characterization, DFT Studies and AIM Analyses of Ethyl-1-aryl-1H-tetrazole-5-carboxylate

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 185-193
Author(s): Sambandam Chandrakumari,Mannuthusamy Gopalakrishnan,Dhanavel Sivakumar,Haridoss Manikandan

DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs

Journal: Letters in Organic Chemistry
Volume: 12 Issue: 7 Year: 2015 Page: 516-522
Author(s): Fatemeh Azarakhshi,Mehrnoosh Khaleghian,Nazanin Farhadyar

New Ketonethiosemicarbazones for Melanogenesis Inhibition

Journal: Current Bioactive Compounds
Volume: 10 Issue: 3 Year: 2014 Page: 140-146
Author(s): Karina A. Barros,Cheila N. G. Bedor,Carlton A. Taft,Antonio C. Pavao

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