Search Result "generalized-gradient approximation (GGA)"
Electronic Structure of the Half-Heusler ScAuSn, LuAuSn and their Superlattice: A Comparative GGA, mBJ and GGA+SOC Study
Ebook: Advanced Materials and Nano Systems: Theory and Experiment - Part 2
Volume: 2 Year: 2022
Author(s):
Doi: 10.2174/9789815049961122020007
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
First Principle Study of Oxygen Diffusion on Uranium Nitride UN (001) Surface with Uranium or Nitrogen Vacancies
Journal: Micro and Nanosystems
Volume: 7 Issue: 2 Year: 2015 Page: 124-130
Author(s): T. Zergoug,S.E.H. Abaidia,A. Nedjar
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
Magnetism in CdV2O4 from First Principles
Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 485-492
Author(s): Yu-Hua Zhang,Jian Meng,Carlton A. Taft
Theoretical Studies of Doped Solid Oxides for Fuel Cell Applications
Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 45-64
Author(s): J. G. Solano Canchaya,A. V. Gil Rebaza,D. S. Lemelle,C. A. Taft
Role of Terminal Positions of Aryl Ring Towards Second-Order Nonlinearity in Arylimido-Substituted Molybdates: An Interesting Quantum Study of Organic-Inorganic Hybrid Composites
Journal: Current Physical Chemistry
Volume: 1 Issue: 2 Year: 2011 Page: 99-105
Author(s): Muhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Likai Yan, Zhong-Min Su
Quantum Chemical Studies of the Ground States of the Metal Centres in Haem-Copper Oxidases
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 316-324
Author(s): Mikael P. Johansson
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
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