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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
359
Downloads
972
Views
Citations
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation
(Articles)
Juan Frau
,
Daniel Glossman-Mitnik
Computational Chemistry
Vol.5 No.2
,April 28, 2017
DOI:
10.4236/cc.2017.52006
1,204
Downloads
2,074
Views
Citations
Atomistic Simulations of Formation of Elementary Zr-I Systems
(Articles)
Matthew L. Rossi
,
Christopher D. Taylor
Open Journal of Physical Chemistry
Vol.1 No.3
,November 25, 2011
DOI:
10.4236/ojpc.2011.13014
5,606
Downloads
9,621
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
91
Downloads
594
Views
Citations
The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn-Sham Formalism and the Continuing Search for Correlation
(Articles)
A. Gonis
World Journal of Condensed Matter Physics
Vol.4 No.3
,August 29, 2014
DOI:
10.4236/wjcmp.2014.43023
2,682
Downloads
4,356
Views
Citations
Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN)
(Articles)
Y. Malozovsky
,
C. Bamba
,
A. Stewart
,
L. Franklin
,
D. Bagayoko
Journal of Modern Physics
Vol.11 No.6
,June 18, 2020
DOI:
10.4236/jmp.2020.116057
558
Downloads
1,666
Views
Citations
Sensitivity of the C-N Vibration to Solvation in Dicyanobenzenes: A DFT Study
(Articles)
Arianna Gladney
,
Changyong Qin
,
Helene Tamboue
Open Journal of Physical Chemistry
Vol.2 No.2
,May 22, 2012
DOI:
10.4236/ojpc.2012.22016
3,810
Downloads
7,867
Views
Citations
Phase Behavior of Sphere-Forming Triblock Copolymers in Films
(Articles)
Hong-Ge Tan
,
Qing-Gong Song
,
Xin-Huan Yang
,
Ya-Jing Deng
Open Journal of Applied Sciences
Vol.2 No.3
,September 28, 2012
DOI:
10.4236/ojapps.2012.23023
3,680
Downloads
6,536
Views
Citations
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
4,465
Downloads
8,060
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
4,379
Downloads
6,502
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
5,811
Downloads
8,225
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
4,227
Downloads
4,961
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
1,984
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
1,302
Downloads
1,929
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
889
Downloads
1,643
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
1,078
Downloads
2,086
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
679
Downloads
1,199
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
759
Downloads
1,479
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
543
Downloads
1,323
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
461
Downloads
1,275
Views
Citations
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