Search Result "Kohn-Sham (KS)"

The Fundamentals of Molecular Simulations

Ebook: A Journey Through Water: A Scientific Exploration of The Most Anomalous Liquid on Earth
Volume: 1 Year: 2017
Author(s): Jestin Baby Mandumpal
Doi: 10.2174/9781681084237117010006

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

Nitroheterocyclics as Anti-Tuberculosis Agents: An Overview

Ebook: Frontiers in Drug Design and Discovery
Volume: 12 Year: 2024
Author(s): Suparna S. De,Shweta D. Gupta,Mariam S. Degani
Doi: 10.2174/9789815165258123120005

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

Linear Response and Measures of Electron Delocalization in Molecules

Journal: Current Organic Chemistry
Volume: 15 Issue: 2 Year: 2011 Page: 3609-3618
Author(s): Janos G. Angyan

Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 242-259
Author(s): Latevi Max Lawson Daku

Subject Index

Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010011

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

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

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