Density Functional Theory DFT - Articles - Scientific Research Publishing

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
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
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
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12, December 18, 2013

DOI: 10.4236/health.2013.512273 4,248 Downloads 6,410 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 4,627 Downloads 7,156 Views Citations
A Theoretical Study of β-Amino Acid Conformational Energies and Solvent Effect (Articles)

Victor F. Waingeh, Felix N. Ngassa, Jie Song

Open Journal of Physical Chemistry Vol.5 No.4, November 12, 2015

DOI: 10.4236/ojpc.2015.54013 4,486 Downloads 6,512 Views Citations
Theoretical Insights Elucidate Novel Active Phosphonate Esters—Cephalosporin Antibiotics’ Intermediate (Articles)

Youmin Sun, Huixue Ren, Xiaofeng Wei, Guiqin Zhang

Open Journal of Inorganic Chemistry Vol.6 No.4, October 17, 2016

DOI: 10.4236/ojic.2016.64017 1,888 Downloads 3,365 Views Citations
This article belongs to the Special Issue on Metal Complexes
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 1,879 Downloads 3,831 Views Citations
Surface Properties of Novel Surfactant, Dihexadecyl Gemini Phosphate, Monolayers on Water Surface by Dropping Method (Articles)

Yusuke Kobayashi, Takahiko Amano, Keijiro Taga, Yasushi Yamamoto, Zameer Shervani, Masato Yamamoto

Journal of Biophysical Chemistry Vol.8 No.4, November 3, 2017

DOI: 10.4236/jbpc.2017.84004 1,428 Downloads 2,878 Views Citations
Different Interaction Mechanisms of Evaporated Porphyrin Films Exposed to NO₂ (Articles)

M. Rivera, M. Rivera, J. M. Rivera, O. Amelines-Sarria, Y. A. Wang

Advances in Materials Physics and Chemistry Vol.8 No.11, November 16, 2018

DOI: 10.4236/ampc.2018.811030 1,361 Downloads 2,732 Views Citations

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