Search Result "HOMO-LUMO gap."


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

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

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

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

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

Metabolic Electron Attachment as a Primary Mechanism For Toxicity Potentials of Halocarbons

Journal: Current Computer-Aided Drug Design
Volume: 12 Issue: 1 Year: 2016 Page: 62-72
Author(s): Krishnan Balasubramanian,Subhash C. Basak

Research Article

Chitosan-Aflatoxins B1, M1 Interaction: A Computational Approach

Journal: Current Organic Chemistry
Volume: 21 Issue: 2 Year: 2017 Page: 2877-2883
Author(s): L. A. Juarez-Morales,H. Hernandez-Cocoletzi,E. Chigo-Anota,E. Aguila-Almanza,M. G. Tenorio-Arvide

Aromaticity in Polyacenes and Their Structural Analogues

Journal: Current Organic Chemistry
Volume: 17 Issue: 23 Year: 2013 Page: 2831-2844
Author(s): Ranjita Das,Arindam Chakraborty,Sudip Pan,Pratim K. Chattaraj

QSAR Analysis of Compounds Exhibiting General Anesthetics’ Properties

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 6 Year: 2012 Page: 595-603
Author(s): Leszek Bober,Piotr Kawczak,Tomasz Baczek

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