Search Result "LUMO level"
Catalytic Effect of Organoaluminium Chloride Reagents on the Dienophilic Reactivity of Indolizine and 2-Phosphaindolizine towards [2+4] Cycloaddition: A DFT Investigation
Journal: Current Catalysis
Volume: 1 Issue: 2 Year: 2012 Page: 93-99
Author(s): Neelima Gupta,Rajendra K. Jangid,Raj K. Bansal,Moritz von Hopffgarten
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
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
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
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
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
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):
Electronic, Thermochemistry and Vibrational Properties for Single-walled Carbon Nanotubes
Journal: Nanoscience & Nanotechnology-Asia
Volume: 8 Issue: 2 Year: 2018 Page: 233-239
Author(s): Fouad N. Ajeel,Mohammed H. Mohammed,Alaa M. Khudhair
Design, Synthesis, and Quantum Chemical Calculations of 2,6-Diphenylspiro[cyclohexane-1,3â-pyrido[1,2-a]pyrimidine]-2â,4,4â-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
A Computational Study of the Conformational Behavior of 2,5-Dimethyl- 1,4-dithiane-2,5-diol and Analogous S and Se: DFT and NBO Study
Journal: Letters in Organic Chemistry
Volume: 17 Issue: 10 Year: 2020 Page: 749-759
Author(s): Elmira Danaie,Shiva Masoudi,Nasrin Masnabadi