Time-Dependent Density Functional Theory - Articles

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 5,905 Downloads 8,465 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 4,362 Downloads 5,233 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 1,309 Downloads 2,167 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 1,373 Downloads 2,133 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 933 Downloads 1,819 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 1,182 Downloads 2,377 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 1,259 Downloads 2,396 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 751 Downloads 1,395 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 814 Downloads 1,652 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 823 Downloads 2,257 Views Citations
Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations (Articles)

Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey

Open Journal of Physical Chemistry Vol.10 No.3，August 3, 2020

DOI: 10.4236/ojpc.2020.103008 628 Downloads 1,589 Views Citations
Hydrogen Adsorption Mechanism of SiC Nanocones (Articles)

M. A. Al-Khateeb, A. A. El-Barbary

Graphene Vol.9 No.1，January 31, 2020

DOI: 10.4236/graphene.2020.91001 561 Downloads 1,524 Views Citations
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 88 Downloads 387 Views Citations
First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications (Articles)

Saadi Berri, Nadir Bouarissa

Optics and Photonics Journal Vol.14 No.1，January 31, 2024

DOI: 10.4236/opj.2024.141001 119 Downloads 554 Views Citations
Functional Weak Laws for the Weighted Mean Losses or Gains and Applications (Articles)

Gane Samb Lo, Serigne Touba Sall, Pape Djiby Mergane

Applied Mathematics Vol.6 No.5，May 27, 2015

DOI: 10.4236/am.2015.65079 2,817 Downloads 3,552 Views Citations
Zeno of Elea Shines a New Light on Quantum Weirdness (Articles)

María Esther Burgos

Journal of Modern Physics Vol.8 No.8，July 21, 2017

DOI: 10.4236/jmp.2017.88087 1,233 Downloads 2,328 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 1,788 Downloads 3,003 Views Citations
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies (Articles)

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1，January 5, 2021

DOI: 10.4236/cc.2021.91003 526 Downloads 1,663 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9，September 29, 2016

DOI: 10.4236/msa.2016.79047 1,784 Downloads 4,051 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Structural and Electronic Properties of Bixo₃ (X = Mn, Fe, Cr) (Articles)

Djillali Bensaid, Nour-Eddine Benkhettou, Ali Kourdassi

Journal of Modern Physics Vol.2 No.7，July 11, 2011

DOI: 10.4236/jmp.2011.27075 8,173 Downloads 17,556 Views Citations

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