Density Functional Theory - Articles - Scientific Research Publishing

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
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 810 Downloads 2,206 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 749 Downloads 2,025 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 140 Downloads 793 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 199 Downloads 1,110 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 67 Downloads 340 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 2,003 Downloads 3,658 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 709 Downloads 2,249 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 1,934 Downloads 4,653 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 8,365 Downloads 18,133 Views Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1, March 28, 2012

DOI: 10.4236/ojss.2012.21009 5,077 Downloads 8,673 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 6,040 Downloads 13,804 Views Citations
Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study (Articles)

Remi Geiger, Sabine H. L. Klapp

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A056 4,376 Downloads 7,573 Views Citations
This article belongs to the Special Issue on Density Functional Theory
DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical (Articles)

Eisuke Shimizu, Ryota Hoshino, Kazuya Nomura, Victor I. Danilov, Noriyuki Kurita

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A062 5,339 Downloads 9,464 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Theoretical investigation of the dispersion interaction in argon dimer and trimer (Articles)

Abdullah H. Quasti, Walid I. Hassan

Journal of Biophysical Chemistry Vol.4 No.2, May 24, 2013

DOI: 10.4236/jbpc.2013.42013 4,737 Downloads 7,785 Views Citations
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study (Articles)

Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano

Modeling and Numerical Simulation of Material Science Vol.3 No.4, October 15, 2013

DOI: 10.4236/mnsms.2013.34021 5,971 Downloads 9,372 Views Citations

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