Search Result "Non hybrid generalized gradient functionals (GGA)"
Electronic Structure of the Half-Heusler ScAuSn, LuAuSn and their Superlattice: A Comparative GGA, mBJ and GGA+SOC Study
Ebook: Advanced Materials and Nano Systems: Theory and Experiment - Part 2
Volume: 2 Year: 2022
Author(s):
Doi: 10.2174/9789815049961122020007
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
Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn,Klaus B. Moller,Stephan P. A. Sauer
Coding Constraints Modulate Chemically Spontaneous Mutational Replication Gradients in Mitochondrial Genomes
Journal: Current Genomics
Volume: 13 Issue: 1 Year: 2012 Page: 37-54
Author(s): Herve Seligmann
The Anterior Gradient-2 Pathway as a Model for Developing Peptide-Aptamer Anti-Cancer Drug Leads that Stimulate p53 Function
Journal: Current Chemical Biology
Volume: 3 Issue: 2 Year: 2009 Page: 124-137
Author(s): Argyro Fourtouna, Euan Murray, Judith Nicholson, Magdalena M. Maslon, Lisa Y. Pang, David T.F. Dryden, Ted R. Hupp
Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets
Ebook: Frontiers in Computational Chemistry
Volume: 1 Year: 2015
Author(s): Michele Cascella,Matteo Dal Peraro,Marco De Vivo
Doi: 10.2174/9781608058648115010010
A Review of Density Functional Theory Quantum Mechanics as Applied to Pharmaceutically Relevant Systems
Journal: Current Computer-Aided Drug Design
Volume: 3 Issue: 4 Year: 2007 Page: 290-296
Author(s): Shenna M. LaPointe, Donald F. Weaver
Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes
Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas
Role of Terminal Positions of Aryl Ring Towards Second-Order Nonlinearity in Arylimido-Substituted Molybdates: An Interesting Quantum Study of Organic-Inorganic Hybrid Composites
Journal: Current Physical Chemistry
Volume: 1 Issue: 2 Year: 2011 Page: 99-105
Author(s): Muhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Likai Yan, Zhong-Min Su
Density Functional Studies of Bis-alkylating Nitrogen Mustards
Ebook: Frontiers in Computational Chemistry
Volume: 2 Year: 2015
Author(s): Pradip Kr. Bhattacharyya,Sourab Sinha,Nabajit Sarmah,Bhabesh Chandra Deka
Doi: 10.2174/9781608059782115020006