Density Functional - Articles - Scientific Research Publishing

Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study (Articles)

Sebastián Amaya-Roncancio, Daniel Humberto Linares, Hélio Anderson Duarte, Germán Lener, Karim Sapag

American Journal of Analytical Chemistry Vol.6 No.1, January 9, 2015

DOI: 10.4236/ajac.2015.61004 4,283 Downloads 6,223 Views Citations
This article belongs to the Special Issue on Adsorption Science and Technology
Forecasting Density Function: Application in Finance (Articles)

Rituparna Sen, Changie Ma

Journal of Mathematical Finance Vol.5 No.5, November 26, 2015

DOI: 10.4236/jmf.2015.55037 5,013 Downloads 7,390 Views Citations
This article belongs to the Special Issue on Density Estimation in Finance
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 1,380 Downloads 2,522 Views Citations
Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds (Articles)

Victor G. Zavodinsky, Olga A. Gorkusha

Modeling and Numerical Simulation of Material Science Vol.6 No.2, March 28, 2016

DOI: 10.4236/mnsms.2016.62002 2,726 Downloads 3,963 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 1,505 Downloads 2,618 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 1,010 Downloads 2,220 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 2,949 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 1,436 Downloads 2,997 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
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 981 Downloads 2,257 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 1,027 Downloads 3,020 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 848 Downloads 2,282 Views Citations
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores (Articles)

Regina Westphal, Jorge Welton de Souza Pina, Juliana Panceri Franco, Josimar Ribeiro, Maicon Delarmelina, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Sandro José Greco

Advances in Chemical Engineering and Science Vol.10 No.4, September 22, 2020

DOI: 10.4236/aces.2020.104024 887 Downloads 2,843 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 791 Downloads 2,123 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 155 Downloads 869 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 246 Downloads 1,203 Views Citations
First-Principles Investigation of Substitutional Boron and Phosphorus Doping in Crystalline Silicon (Articles)

Tresor Balembo Matindi, Renedi Ruharura Mapendo, Aurelia Muninga Mujinga, Christ Mwana Kabamba

Journal of Materials Science and Chemical Engineering Vol.14 No.3, March 10, 2026

DOI: 10.4236/msce.2026.143003 83 Downloads 424 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 328 Downloads 1,554 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 1,973 Downloads 4,738 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
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

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