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Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study
(Articles)
Yeddu Sushma Priya
,
Kokkiripati Ramachandra Rao
,
Pallavajhula Venkata Chalapathi
,
Adamilli Veeraiah
Journal of Modern Physics
Vol.9 No.4
,March 30, 2018
DOI:
10.4236/jmp.2018.94049
908
Downloads
2,139
Views
Citations
This article belongs to the Special Issue on
Advances in Density Functional Theory
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl
2
(4,6-Dimethyl-Phenylazopyridine)
2
as Potential Cancer Drugs: DFT and TD-DFT Investigations
(Articles)
Nobel Kouakou N’Guessan
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Chemistry
Vol.6 No.3
,July 4, 2018
DOI:
10.4236/cc.2018.63003
864
Downloads
2,320
Views
Citations
NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H
2
O or Alanine
(Articles)
Atse Adepo Jacques
,
Kone Soleymane
,
Diomande Sékou
,
Et Bamba El-Hadji Sawaliho
Journal of Materials Science and Chemical Engineering
Vol.10 No.10
,October 31, 2022
DOI:
10.4236/msce.2022.1010006
124
Downloads
504
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
80
Downloads
576
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
2,675
Downloads
4,475
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
526
Downloads
1,757
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
3,787
Downloads
7,964
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
3,671
Downloads
6,609
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
4,441
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
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
1,155
Downloads
2,294
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
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