Variational Properties of Density Functional Theory - Articles

The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn-Sham Formalism and the Continuing Search for Correlation (Articles)

A. Gonis

World Journal of Condensed Matter Physics Vol.4 No.3, August 29, 2014

DOI: 10.4236/wjcmp.2014.43023 2,907 Downloads 5,094 Views Citations
A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study (Articles)

Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu

Computational Chemistry Vol.9 No.4, October 19, 2021

DOI: 10.4236/cc.2021.94012 493 Downloads 1,707 Views Citations
Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Study (Articles)

Gang Yao, Xinyou An, Hongwen Lei, Yajun Fu, Weidong Wu

Modeling and Numerical Simulation of Material Science Vol.3 No.1B, January 21, 2013

DOI: 10.4236/mnsms.2013.31B005 4,813 Downloads 8,939 Views Citations
Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO) (Articles)

Cheick Oumar Bamba, Richard Inakpenu, Yacouba I. Diakite, Lashounda Franklin, Yuriy Malozovsky, Anthony D. Stewart, Diola Bagayoko

Journal of Modern Physics Vol.8 No.12, November 17, 2017

DOI: 10.4236/jmp.2017.812116 1,326 Downloads 2,947 Views Citations
Accurate, First-Principle Study of Electronic and Related Properties of the Ground State of Li₂Se (Articles)

Abdoulaye Goita, Feng Gao, Ifeanyi H. Nwigboji, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.10 No.8, July 9, 2019

DOI: 10.4236/jmp.2019.108060 895 Downloads 1,960 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr₃ Perovskite (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Md. Alamin Sarker, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.6, June 28, 2024

DOI: 10.4236/msa.2024.156010 155 Downloads 868 Views Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,059 Downloads 3,786 Views Citations
A First Principles Investigation of the Mechanical Properties of g-TlN (Articles)

Qing Peng, Chao Liang, Wei Ji, Suvranu De

Modeling and Numerical Simulation of Material Science Vol.2 No.4, October 22, 2012

DOI: 10.4236/mnsms.2012.24009 6,079 Downloads 13,889 Views Citations
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu₂O Heterojunction (Articles)

Mabrouk Zemzemi, Sahbi Alaya

Materials Sciences and Applications Vol.6 No.7, July 16, 2015

DOI: 10.4236/msa.2015.67068 4,677 Downloads 7,265 Views Citations
Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs) (Articles)

Yacouba Issa Diakite, Sibiri D. Traore, Yuriy Malozovsky, Bethuel Khamala, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4, March 20, 2017

DOI: 10.4236/jmp.2017.84035 1,900 Downloads 3,927 Views Citations
Ab-Initio Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe) (Articles)

Blaise Awola Ayirizia, Yuriy Malozovsky, Lashounda Franklin, Uttam Bhandari, Diola Bagayoko

Materials Sciences and Applications Vol.11 No.7, June 30, 2020

DOI: 10.4236/msa.2020.117027 919 Downloads 2,421 Views Citations
The Effects of Oxidation States and Spin States of Chromium Interaction with Sargassum Sp.: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad Abdul Matin, Md. Aftab Ali Shaikh, Md. Anwar Hossain, Md. Alauddin, Tapas Debnath, Mohammed Abdul Aziz

Green and Sustainable Chemistry Vol.11 No.4, November 17, 2021

DOI: 10.4236/gsc.2021.114011 504 Downloads 2,368 Views Citations
Variational Principle in the Quantum Statistical Theory (Articles)

Eduard A. Arinshteyn

Journal of Modern Physics Vol.5 No.14, August 22, 2014

DOI: 10.4236/jmp.2014.514128 2,923 Downloads 4,447 Views Citations
Localized Surface Plasmon Resonance, SERS, and Density of State Characterization of Phenols for Wastewater Remediation
—A DFT Approach (Articles)

Michael Nakitare Waswa, Moses Wabwile Juma, Samwel Muyiyi Mukhekhe

Open Access Library Journal Vol.13 No.3, March 18, 2026

DOI: 10.4236/oalib.1114876 25 Downloads 193 Views Citations
First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH₃ (Articles)

Tao Liu, Tao Gao

Journal of Applied Mathematics and Physics Vol.11 No.4, April 28, 2023

DOI: 10.4236/jamp.2023.114073 230 Downloads 820 Views Citations
Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]^3- (M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad A. Matin, Md. Abdur Rahman

Advances in Chemical Engineering and Science Vol.9 No.4, October 9, 2019

DOI: 10.4236/aces.2019.94023 901 Downloads 2,897 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1, October 29, 2013

DOI: 10.4236/cc.2013.11001 6,374 Downloads 17,003 Views Citations
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation (Articles)

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

Computational Chemistry Vol.3 No.1, January 16, 2015

DOI: 10.4236/cc.2015.31003 3,626 Downloads 5,016 Views Citations
Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement (Articles)

Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura

Computational Chemistry Vol.7 No.1, December 28, 2018

DOI: 10.4236/cc.2019.71002 1,484 Downloads 3,316 Views Citations
Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts (Articles)

Carlos Tepech-Carrillo, Roxana Licona-Ibarra, J. Francisco Rivas-Silva, Antonio Flores-Riveros

Open Journal of Physical Chemistry Vol.9 No.1, February 15, 2019

DOI: 10.4236/ojpc.2019.91001 1,162 Downloads 2,503 Views Citations

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