Search Result "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

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

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

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): Mannathusamy Gopalakrishnan,Sambandam Chandrakumari,Dhanavel Sivakumar,Haridoss Manikandan

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

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

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

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

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra

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

Production of Biodiesel by a Two-Step Niobium Oxide Catalyzed Hydrolysis and Esterification

Journal: Letters in Organic Chemistry
Volume: 7 Issue: 7 Year: 2010 Page: 571-578
Author(s): Layla L.L. Rocha, Andre L.D. Ramos, Nelson Roberto Antoniosi Filho, Nelson C. Furtado, Carlton A. Taft, Donato A.G. Aranda

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