Search Result "HOMO-LUMO gap."
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
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
A Highly Conjugated Polymerizable Fluorene-Based 1,3-Dithietane
Journal: Letters in Organic Chemistry
Volume: 3 Issue: 8 Year: 2006 Page: 604-606
Author(s): Kavithaa Loganathan, Peter G. Pickup
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): LetÃcia S. Braga,Daniel H. S. Leal,Kamil Kuca,Teodorico C. Ramalho
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
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
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
Synthesis and Theoretical Study of a Series of 3,5-disubstitutes Pyrazoles
Journal: Letters in Organic Chemistry
Volume: 17 Issue: 12 Year: 2020 Page: 932-938
Author(s): Karine Braga Enes,Ana Clara Alves Branco,Maria Eduarda Toledo Lima,Marcella Fernandes Mano Mateus,Luciana Guimaráes,Clebio Soares Nascimento,Mara Rubia Costa Couri
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
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