Search Result "Hohenberg-Kohn theorem"
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
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 Year: 2014
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781608059287114010013
Nd2Fe14B and SmCo5 a Permanent Magnet for Magnetic Data Storage and Data Transfer Technology
Ebook: Advanced Materials and Nano Systems: Theory and Experiment - Part 2
Volume: 2 Year: 2022
Author(s): Abeer E. Aly
Doi: 10.2174/9789815049961122020012
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
Information-Theoretic Representation of the Chemical Space of Many Electron Systems
Ebook: Frontiers in Computational Chemistry
Volume: 3 Year: 2017
Author(s): R.O. Esquivel,S. López-Rosa,M. Molina-EspÃritu,C. Soriano-Correa,J.C. Angulo,J.S. Dehesa
Doi: 10.2174/9781681081670117030007
Quantum Information Measures and Their Use in Chemistry
Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 94-117
Author(s): Roman F. Nalewajski
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
Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design
Ebook: New Developments in Medicinal Chemistry
Volume: 1 Year: 2010
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/978160805127411001010001
A Perspective on Quantum Mechanics Calculations in ADMET Predictions
Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner