Search Result "DFT-density functional theory"
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
Conceptual Density Functional Theory of Chemical Reactivity
Ebook: Advances in Mathematical Chemistry and Applications
Volume: 1 Year: 2014
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781608059287114010013
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
Conceptual Density Functional Theory of Chemical Reactivity
Ebook: Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)
Volume: 1 Year: 2015
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781681081977115010013
The Use of Density Functional Theory in Computer-Aided Drug Discovery
Ebook: Computer-Aided Drug Discovery Methods: A Brief Introduction
Volume: 1 Year: 2024
Author(s): Manos C. Vlasiou
Doi: 10.2174/9789815305036124010006
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
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
Ab initio Valence Bond Theory with Density Functional
Journal: Current Chinese Science
Volume: 3 Issue: 2 Year: 2023 Page: 141-153
Author(s):
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
Investigation of Formaldehyde Adsorption on Carbon Nanotubes by Density Functional Theory
Journal: Current Nanoscience
Volume: 16 Issue: 5 Year: 2020 Page: 846-850
Author(s): Dazhi Chen,Zhongqing Cao,Yong J. Yuan