Density Functional Theory DFT - Articles - Scientific Research Publishing

Calculation of the Nonlinear Susceptibility in van der Waals Crystals (Articles)

Mingxi Chen, Chao Tang, Tadao Tanabe, Yutaka Oyama

Optics and Photonics Journal Vol.9 No.11, November 18, 2019

DOI: 10.4236/opj.2019.911016 901 Downloads 2,864 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 471 Downloads 1,646 Views Citations
Theoretical Study of the Spectroscopic Properties of a Series of Makaluvamines in the Ultra-Violet Visible Range Using DFT (B3LYP) and TD-DFT Methods (Articles)

Atse Adepo Jacques, Diomande Sékou, Alao Latifatou Laye, Kone Soleymane

Spectral Analysis Review Vol.8 No.1, January 7, 2025

DOI: 10.4236/sar.2025.81001 95 Downloads 556 Views Citations
Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis (Articles)

Anthony D. Ryan, Andres Gama, Frank Felerski, William D. Parker

Journal of Applied Mathematics and Physics Vol.10 No.11, November 29, 2022

DOI: 10.4236/jamp.2022.1011225 270 Downloads 1,450 Views Citations
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 2,886 Downloads 5,028 Views Citations
Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN) (Articles)

Y. Malozovsky, C. Bamba, A. Stewart, L. Franklin, D. Bagayoko

Journal of Modern Physics Vol.11 No.6, June 18, 2020

DOI: 10.4236/jmp.2020.116057 853 Downloads 2,975 Views Citations
Sensitivity of the C-N Vibration to Solvation in Dicyanobenzenes: A DFT Study (Articles)

Arianna Gladney, Changyong Qin, Helene Tamboue

Open Journal of Physical Chemistry Vol.2 No.2, May 22, 2012

DOI: 10.4236/ojpc.2012.22016 4,123 Downloads 8,733 Views Citations
Phase Behavior of Sphere-Forming Triblock Copolymers in Films (Articles)

Hong-Ge Tan, Qing-Gong Song, Xin-Huan Yang, Ya-Jing Deng

Open Journal of Applied Sciences Vol.2 No.3, September 28, 2012

DOI: 10.4236/ojapps.2012.23023 3,978 Downloads 7,196 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 4,780 Downloads 8,862 Views Citations
Physical Properties of CrSb/InP(001): Effect of Interface in Half-Metallic (Articles)

Arash Boochani, Shahram Solymani, Sahar Rezaee, Negin Beryani Nezafat, Sara Fakhrai Tadayon, Amin Aminian

World Journal of Nano Science and Engineering Vol.3 No.3, September 5, 2013

DOI: 10.4236/wjnse.2013.33011 4,607 Downloads 7,301 Views Citations
Comparison of Functionals for Metal Hexaboride Band Structure Calculations (Articles)

Jose A. Alarco, Peter C. Talbot, Ian D. R. Mackinnon

Modeling and Numerical Simulation of Material Science Vol.4 No.2, March 28, 2014

DOI: 10.4236/mnsms.2014.42008 6,098 Downloads 9,081 Views Citations
The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys (Articles)

Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Mehmet Nurullah Secuk, Bahattin Erdinc, Harun Akkus

Journal of Modern Physics Vol.5 No.15, September 30, 2014

DOI: 10.4236/jmp.2014.515155 4,599 Downloads 5,711 Views Citations
First-Principles Study on Cation-Antisite Defects of Stannate and Titanate Pyrochlores (Articles)

Lianju Chen, Xue Su, Yuhong Li

Open Access Library Journal Vol.1 No.3, June 6, 2014

DOI: 10.4236/oalib.1100516 1,371 Downloads 2,490 Views Citations
Simple Model of Transformation of a Crystal Structures (Articles)

B. I. Lev

Journal of Modern Physics Vol.7 No.16, December 26, 2016

DOI: 10.4236/jmp.2016.716205 1,467 Downloads 2,540 Views Citations
Electronic Properties of NbSe₂ over Graphene: A Meticulous Theoretical Analysis (Articles)

Donald Homero Galvan, Joel Antúnez-García, Sergio Fuentes Moyado

Open Access Library Journal Vol.4 No.5, May 11, 2017

DOI: 10.4236/oalib.1103512 1,005 Downloads 2,180 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 1,297 Downloads 2,867 Views Citations
Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT (Articles)

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Computational Chemistry Vol.6 No.3, July 23, 2018

DOI: 10.4236/cc.2018.63004 1,399 Downloads 2,901 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 869 Downloads 1,877 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Imaginary Time Density Functional Calculation of Ground States of Atoms Using CWDVR Approach (Articles)

Naranchimeg Davgiikhorol, Munkhsaikhan Gonchigsuren, Khenmedekh Lochin, Sukh Ochir, Tsogbadrakh Namsrai

Journal of Modern Physics Vol.10 No.9, August 6, 2019

DOI: 10.4236/jmp.2019.109073 948 Downloads 2,183 Views Citations
Computational Analysis of a Series of Chlorinated Chalcone Derivatives (Articles)

Bradley O. Ashburn

Computational Chemistry Vol.7 No.4, October 16, 2019

DOI: 10.4236/cc.2019.74008 977 Downloads 2,895 Views Citations

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