Search Result "Kohn-Sham approach"
The Essence of Density Functional Theory
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010003
A DFT Study of the Reactivity Indexes of Ionic [4 + 2+] Diels-Alder Cycloaddition to Nitrilium and Immonium Ions
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 104-107
Author(s): Raquel Castillo, Juan Andres
Substitutional Tungsten Doping in Silicon Carbide Introducing MagneticProperties: A Computational DFT Approach
Journal: Nanoscience & Nanotechnology-Asia
Volume: 12 Issue: 4 Year: 2022 Page: 53-59
Author(s): Dipan kumar Das
Methyl 2-(4-methylphenyl)-2H-azirine-3-carboxylate as Dienophile in Hetero-Diels-Alder Cycloaddition: A DFT Approach
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 132-137
Author(s): Pratibha Sharma, Ashok Kumar, Vinita Sahu
Computational Approaches in Evaluating the 5-HT Subtype Receptor Mechanism of Action for Developing Novel Chemical Entities
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070003
Molecular Highlights about Leishmanicidal Activity and Cytotoxicity of Quinoxaline Derivatives: A Combination of Ligand-based QSAR/QSTR Approaches
Journal: Letters in Drug Design & Discovery
Volume: 15 Issue: 1 Year: 2018 Page: 1329-1345
Author(s): Joseph W. Castro Silva,Aline A. Santos,Edilson B. Alencar Filho
Ab initio Energy Gap Calculations of ZnO Nanowires Based on LDA-1/2 Approach
Journal: Nanoscience & Nanotechnology-Asia
Volume: 4 Issue: 2 Year: 2014 Page: 124-131
Author(s): Mauro Ribeiro
Quantum Chemistry in Drug Design: Density Function Theory (DFT) and Other Quantum Mechanics (QM)-related Approaches
Ebook: Applied Computer-Aided Drug Design: Models and Methods
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010010
Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance
Ebook: Frontiers in Computational Chemistry
Volume: 6 Year: 2022
Author(s): Josep M. Oliva-Enrich
Doi: 10.2174/9789815036848122060008
Drug Design for Protein Kinases and Phosphatases: Flexible-Receptor Docking, Binding Affinity and Specificity, and Drug-Binding Kinetics
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4739-4754
Author(s): Chung F. Wong,Sneha Bairy