Search Result "DFT theory"

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

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 (Revised Edition)
Volume: 1 Year: 2015
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781681081977115010013

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

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

The Photoreaction of Pyrylium Cation with Water: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 9 Year: 2022 Page: 739-742
Author(s):

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

DFT Study of II-VI Semiconducting Nano-Clusters: An Overview

Ebook: Development and Prospective Applications of Nanoscience and Nanotechnology
Volume: 1 Year: 2016
Author(s): Abdul Majid
Doi: 10.2174/9781681081779116010009

Applications of DFT on Molecular Systems: How Gaussian Works

Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010004

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