First-Principles Calculations - Articles - Scientific Research Publishing

First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material (Articles)

Abdullahi Alkali Dauda, Muhammad Yusuf Onimisi, Adeyemi Joshua Owolabi, Hammed Adeneyi Lawal, Hassan Muhammad Gambo, Bashir Mohammed Aliyu, Surajo Bala, Muhammad Lamido Madugu, Muhammad Abdurrahman Nainna, Johnson Akinade Bamikole

World Journal of Condensed Matter Physics Vol.14 No.2，May 28, 2024

DOI: 10.4236/wjcmp.2024.142004 118 Downloads 364 Views Citations
First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration (Articles)

Yuanyuan Li, Yiming Mi, Gaili Sun

Journal of Materials Science and Chemical Engineering Vol.3 No.12，December 29, 2015

DOI: 10.4236/msce.2015.312013 4,335 Downloads 6,385 Views Citations
First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube (Articles)

Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li

Computational Chemistry Vol.5 No.4，October 27, 2017

DOI: 10.4236/cc.2017.54013 1,577 Downloads 3,423 Views Citations
First Principles Calculation of Magnetic Resonance Properties of Cu_2-δX (X = Se, S, Te) (Articles)

Zhipeng Shao, Chenglong Shi

Journal of Applied Mathematics and Physics Vol.9 No.6，June 17, 2021

DOI: 10.4236/jamp.2021.96085 353 Downloads 1,146 Views Citations
Simulation of Graphene Piezoresistivity Based on Density Functional Calculations (Articles)

Mohammed Gamil, Koichi Nakamura, Ahmed M. R. Fath El-Bab, Osamu Tabata, Ahmed Abd El-Moneim

Modeling and Numerical Simulation of Material Science Vol.3 No.4，October 7, 2013

DOI: 10.4236/mnsms.2013.34016 5,076 Downloads 8,087 Views Citations
First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia (Articles)

Ibrahim D. Muhammad, Mokhtar Awang, Othman Mamat, Zilati Bt Shaari

World Journal of Nano Science and Engineering Vol.4 No.2，June 24, 2014

DOI: 10.4236/wjnse.2014.42013 5,106 Downloads 7,927 Views Citations
First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material (Articles)

Gaili Sun, Yuanyuan Li, Xinxin Zhao, Yiming Mi, Lili Wang

Journal of Materials Science and Chemical Engineering Vol.3 No.12，December 29, 2015

DOI: 10.4236/msce.2015.312012 3,818 Downloads 5,271 Views Citations
The Properties of Elasticity, Thermology, and Anisotropy in Pd-Based Alloys (Articles)

Kuankuan Chen, Meng Hu, Chunmei Li, Guannan Li, Zhiqian Chen

Journal of Materials Science and Chemical Engineering Vol.5 No.3，March 31, 2017

DOI: 10.4236/msce.2017.53002 1,502 Downloads 3,049 Views Citations
Effect on Defect in N or F-Doped Ferromagnetic Zn_1-xCu_xO: First-Principles Study (Articles)

Byung-Sub Kang, Kwang-Pyo Chae, Haeng-Ki Lee

Materials Sciences and Applications Vol.5 No.14，December 4, 2014

DOI: 10.4236/msa.2014.514102 3,068 Downloads 3,922 Views Citations
This article belongs to the Special Issue on Magnetic Materials
First-Principles Investigation of Energetics and Electronic Structures of Ni and Sc Co-Doped MgH₂ (Articles)

Gaili Sun, Yuanyuan Li, Xinxin Zhao, Yiming Mi, Lili Wang

American Journal of Analytical Chemistry Vol.7 No.1，January 22, 2016

DOI: 10.4236/ajac.2016.71004 4,336 Downloads 5,482 Views Citations
The Structures and Properties of Y-Substituted Mg₂Ni Alloys and Their Hydrides: A First-Principles Study (Articles)

Yuanyuan Li, Gaili Sun, Yiming Mi

American Journal of Analytical Chemistry Vol.7 No.1，January 25, 2016

DOI: 10.4236/ajac.2016.71007 4,885 Downloads 6,387 Views Citations
Electronic Structures and Magnetic Properties of Co-Adsorbed Monolayer WS₂ (Articles)

Weiyun Xu

Journal of Materials Science and Chemical Engineering Vol.4 No.10，October 14, 2016

DOI: 10.4236/msce.2016.410004 1,843 Downloads 3,621 Views Citations
Dipole Moments of the Bioactive Constituents Present in Flutab Drug by Ab-Initio Calculations (Articles)

Raghad Alajlani, Amal Alssadi

Open Journal of Physical Chemistry Vol.9 No.4，November 8, 2019

DOI: 10.4236/ojpc.2019.94013 968 Downloads 2,792 Views Citations
Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations (Short Report)

Todor Dudev

Computational Chemistry Vol.2 No.2，March 26, 2014

DOI: 10.4236/cc.2014.22003 3,995 Downloads 9,951 Views Citations
The Monte Carlo Simulation and Non-Parametric Tests Application on Chemical Data (Articles)

H. Alshammari, A. Algammidi, Ahmed Algammidi

Natural Science Vol.9 No.12，December 29, 2017

DOI: 10.4236/ns.2017.912039 1,093 Downloads 2,725 Views Citations
A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface (Articles)

M. N’dollo, P. S. Moussounda, T. Dintzer, F. Garin

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

DOI: 10.4236/jmp.2013.43A057 5,749 Downloads 8,940 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond (Articles)

Jumber Kereselidze, Marine Kvaraia, George Mikuchadze

Computational Molecular Bioscience Vol.4 No.2，September 17, 2014

DOI: 10.4236/cmb.2014.42004 3,580 Downloads 4,609 Views Citations
Can Really Regularized Amplitudes Be Obtained as Consistent with Their Expected Symmetry Properties? (Articles)

OrimarOrimar Antônio Battistel, Gilson Dallabona, Marcus Vinicios Fonseca, Luciana Ebani

Journal of Modern Physics Vol.9 No.6，May 14, 2018

DOI: 10.4236/jmp.2018.96070 746 Downloads 1,497 Views Citations
Thiosemicarbazones Synthesized from Acetophenones: Tautomerism, Spectrometric Data, Reactivity and Theoretical Calculations (Articles)

Belén Gastaca, Hernán Rubén Sánchez, Fiorella Menestrina, Maricel Caputo, María de las Mercedes Schiavoni, Jorge Javier Pedro Furlong

Int'l J. of Analytical Mass Spectrometry and Chromatography Vol.7 No.2，June 28, 2019

DOI: 10.4236/ijamsc.2019.72003 823 Downloads 2,394 Views Citations
Comparison and Analysis of Chinese and United States Stock Market (Articles)

Yufan Yang

Journal of Financial Risk Management Vol.9 No.1，March 10, 2020

DOI: 10.4236/jfrm.2020.91003 1,463 Downloads 10,071 Views Citations

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