Search Result "HOMO-LUMO"

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

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

Research Article

Modeling Physico-Chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 6 Year: 2020 Page: 667-681
Author(s): Meysam Shirmohammadi,Esmat Mohammadinasab,Zakiyeh Bayat

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

Quantum Mechanical Modeling of N4-(2, 5-Disubstituted phenyl) Semicarbazones: Synthesis and Anticonvulsant Activity of N4-(2, 5-dimethylphenyl/ -2-fluoro-5-methyl phenyl) Semicarbazones

Journal: Medicinal Chemistry
Volume: 2 Issue: 6 Year: 2006 Page: 617-625
Author(s): M. Shalini, P. Yogeeswari, D. Sriram, P. Kudyar, P. Roheeth Kumar, S. Induja, J. P. Stables

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

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

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

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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