Search Result "density functional treatment(DFT)"

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

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

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

Review Article

On the Application of Conceptual Density Functional Theory to Atomic and Molecular Domain

Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 85-93
Author(s): Nazmul Islam

Mini-Review Article

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

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

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