Search Result "Hohenberg-Kohn theorem"

The Essence of Density Functional Theory

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems

Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/97898149983691210101

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

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

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-Espíritu,C. Soriano-Correa,J.C. Angulo,J.S. Dehesa
Doi: 10.2174/9781681081670117030007
Review Article

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
Doi: 10.2174/9789815179934123010010

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

Hypnotic Profile of Imines from Benzimidazole Chalcones: Mechanism of Synthesis, DFT Studies and in silico Screening

Journal: Central Nervous System Agents in Medicinal Chemistry
Volume: 13 Issue: 3 Year: 2013 Page: 207-216
Author(s): Bijo Mathew,Jerad Suresh,Sockalingam Anbazhagan,Vinod Devaraji

An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells

Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 223-252
Author(s): Jose G. S. Canchaya, Nelson C. Furtado, Carlton A. Taft

Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts

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