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ISSN
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Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Study
(Articles)
Gang Yao
,
Xinyou An
,
Hongwen Lei
,
Yajun Fu
,
Weidong Wu
Modeling and Numerical Simulation of Material Science
Vol.3 No.1B
,January 21, 2013
DOI:
10.4236/mnsms.2013.31B005
4,441
Downloads
8,229
Views
Citations
Physical Properties of CrSb/InP(001): Effect of Interface in Half-Metallic
(Articles)
Arash Boochani
,
Shahram Solymani
,
Sahar Rezaee
,
Negin Beryani Nezafat
,
Sara Fakhrai Tadayon
,
Amin Aminian
World Journal of Nano Science and Engineering
Vol.3 No.3
,September 5, 2013
DOI:
10.4236/wjnse.2013.33011
4,361
Downloads
6,866
Views
Citations
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
5,801
Downloads
8,495
Views
Citations
The Bowing Parameters of Ca
χ
Mg
1-χ
O 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
4,204
Downloads
5,168
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
1,272
Downloads
2,016
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
1,296
Downloads
1,949
Views
Citations
Electronic Properties of NbSe
2
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
884
Downloads
1,752
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
1,071
Downloads
2,166
Views
Citations
Accurate, First-Principle Study of Electronic and Related Properties of the Ground State of Li
2
Se
(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
671
Downloads
1,260
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
757
Downloads
1,639
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
690
Downloads
2,059
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
524
Downloads
1,428
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
453
Downloads
1,405
Views
Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO
3
)
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
1,652
Downloads
3,270
Views
Citations
DFT Calculations on the Effect of Solvation on the Tautomeric Reactions for Wobble Gua-Thy and Canonical Gua-Cyt Base-Pairs
(Articles)
Kazuya Nomura
,
Ryota Hoshino
,
Eisuke Shimizu
,
Yasuhiro Hoshiba
,
Victor I. Danilov
,
Noriyuki Kurita
Journal of Modern Physics
Vol.4 No.3A
,March 29, 2013
DOI:
10.4236/jmp.2013.43A059
4,605
Downloads
7,510
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
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
412
Downloads
1,441
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
1,690
Downloads
3,725
Views
Citations
This article belongs to the Special Issue on
Advanced Functional Materials Research
Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study
(Articles)
Yangliu Wu
,
Xunlei Ding
,
Wei Li
,
Joseph Israel Gurti
Journal of Materials Science and Chemical Engineering
Vol.9 No.4
,April 29, 2021
DOI:
10.4236/msce.2021.94006
343
Downloads
1,042
Views
Citations
Diabetes, an inflammatory process: Oxidative Stress and TNF-alpha involved in hepatic complication
(Articles)
Daniel E. Francés
,
Paola I. Ingaramo
,
María T. Ronco
,
Cristina E. Carnovale
Journal of Biomedical Science and Engineering
Vol.6 No.6
,June 26, 2013
DOI:
10.4236/jbise.2013.66079
6,370
Downloads
10,607
Views
Citations
Trends in Decreasing Disinfection By-Products Formation during Electrochemical Technologies
(Articles)
Djamel Ghernaout
,
Noureddine Elboughdiri
,
Abdulaziz Alghamdi
,
Badia Ghernaout
Open Access Library Journal
Vol.7 No.5
,May 9, 2020
DOI:
10.4236/oalib.1106337
327
Downloads
1,404
Views
Citations
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