Search Result "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

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

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):

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

Research Article

Density Functional Theory Study of Interaction between Ibuprofen andAlginic Acid for Targeted Drug Delivery

Journal: Letters in Organic Chemistry
Volume: 21 Issue: 9 Year: 2024 Page: 804-820
Author(s):

Nuclear Reactions and Superfluid Time Dependent Density Functional Theory

Ebook: Frontiers in Nuclear and Particle Physics
Volume: 2 Year: 2019
Author(s): Piotr Magierski
Doi: 10.2174/9781681087641119020008

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

Letter Article

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

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