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Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes
(Articles)
Islam M. I. Moustafa
,
Naglaa M. Mohamed
,
Sahar M. Ibrahim
Open Journal of Inorganic Chemistry
Vol.12 No.3
,July 29, 2022
DOI:
10.4236/ojic.2022.123003
153
Downloads
710
Views
Citations
Combining Experimental and Quantum Chemical Study of 2-(5-Nitro-1,3-Dihydro Benzimidazol-2-Ylidene)-3-Oxo-3-(2-Oxo-2H-Chromen-3-yl) Propanenitrile as Copper Corrosion Inhibitor in Nitric Acid Solution
(Articles)
Mougo André Tigori
,
Aboudramane Koné
,
Bamba Souleymane
,
Doumadé Zon
,
Drissa Sissouma
,
Paulin Marius Niamien
Open Journal of Physical Chemistry
Vol.12 No.4
,November 29, 2022
DOI:
10.4236/ojpc.2022.124004
107
Downloads
613
Views
Citations
Insight of Natural Compounds Halimane Diterpenoids against
Mycobacterium tuberculosis
: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach
(Articles)
Laurent Gael Eyia Andiga
,
Boris Davy Bekono
,
Désiré Mama Bikele
,
Pie Pascal Onguéné Amoa
,
Luc Calvin Owono Owono
,
Luc Léonard Mbaze Meva’a
Computational Molecular Bioscience
Vol.14 No.2
,May 7, 2024
DOI:
10.4236/cmb.2024.142003
37
Downloads
123
Views
Citations
Influence of Defect Density, Band Gap Discontinuity and Electron Mobility on the Performance of Perovskite Solar Cells
(Articles)
Issiaka Sankara
,
Soumaïla Ouédraogo
,
Daouda Oubda
,
Boureima Traoré
,
Marcel Bawindsom Kébré
,
Adama Zongo
,
François Zougmoré
Advances in Materials Physics and Chemistry
Vol.13 No.8
,August 31, 2023
DOI:
10.4236/ampc.2023.138011
106
Downloads
365
Views
Citations
Investigation of electronic structure of Nd
2
O
3
: Experiment and theory
(Articles)
Fareed Majeed Mohammad
,
Abdulhadi Mirdan Ghaleb
,
Sahariya Jagrati
,
Babu Lal Ahuja
,
Kailash Chandra Bhamu
Natural Science
Vol.4 No.10
,October 31, 2012
DOI:
10.4236/ns.2012.410106
3,983
Downloads
6,429
Views
Citations
The Chiral Dirac-Hartree-Fock Approximation in QHD with Scalar Vertex Corrections
(Articles)
Hiroshi Uechi
Open Access Library Journal
Vol.5 No.7
,July 24, 2018
DOI:
10.4236/oalib.1104739
417
Downloads
1,056
Views
Citations
Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations
(Articles)
Ziran Chen
,
Yujin Zhang
,
Zhanrong He
,
Yonghua Guan
,
Yuan Li
,
Hongping Li
Computational Chemistry
Vol.8 No.4
,October 30, 2020
DOI:
10.4236/cc.2020.84005
381
Downloads
1,118
Views
Citations
DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten
(Articles)
Balqees Suliman Alshareef
Open Journal of Physical Chemistry
Vol.10 No.4
,November 6, 2020
DOI:
10.4236/ojpc.2020.104012
538
Downloads
1,667
Views
Citations
Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT
(Articles)
Numbonui Stanley Tasheh
,
Aymard Didier Tamafo Fouegue
,
Julius Numbonui Ghogomu
Computational Chemistry
Vol.9 No.3
,July 14, 2021
DOI:
10.4236/cc.2021.93010
264
Downloads
1,398
Views
Citations
Structural, Electronic and Optical Properties of Sc
x
Al
1-x
N alloys within DFT Calculations
(Articles)
Asma Said
,
Yasmina Oussaifi
,
Moncef Said
Journal of Applied Mathematics and Physics
Vol.12 No.2
,February 29, 2024
DOI:
10.4236/jamp.2024.122038
80
Downloads
312
Views
Citations
Functional
N
-Representability in 2-Matrix, 1-Matrix, and Density Functional Theories
(Articles)
Eduardo V. Ludeña
,
F. Javier Torres
,
Cesar Costa
Journal of Modern Physics
Vol.4 No.3A
,March 29, 2013
DOI:
10.4236/jmp.2013.43A055
5,732
Downloads
9,900
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy
(Articles)
Maria Hr. Vakarelska-Popovska
,
Zhivko As. Velkov
Computational Chemistry
Vol.2 No.1
,January 10, 2014
DOI:
10.4236/cc.2014.21001
3,898
Downloads
12,511
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
5,631
Downloads
8,660
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
Functionals and Functional Derivatives of Wave Functions and Densities
(Articles)
A. Gonis
World Journal of Condensed Matter Physics
Vol.4 No.3
,August 29, 2014
DOI:
10.4236/wjcmp.2014.43022
4,166
Downloads
6,720
Views
Citations
Research on the English Translation Methods of Government Texts from the Perspective of Functional Equivalence Theory
(Articles)
Junye Li
,
Lijun Wang
Open Access Library Journal
Vol.9 No.6
,June 23, 2022
DOI:
10.4236/oalib.1108863
236
Downloads
1,548
Views
Citations
Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes
(Articles)
Shahriare Ghammamy
,
Kheyrollah Mehrani
,
Somayyeh Rostamzadehmansor
,
Hajar Sahebalzamani
Natural Science
Vol.3 No.8
,August 3, 2011
DOI:
10.4236/ns.2011.38091
5,385
Downloads
10,611
Views
Citations
Variational Principle in the Quantum Statistical Theory
(Articles)
Eduard A. Arinshteyn
Journal of Modern Physics
Vol.5 No.14
,August 22, 2014
DOI:
10.4236/jmp.2014.514128
2,607
Downloads
3,560
Views
Citations
Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
(Articles)
Sebastián Amaya-Roncancio
,
Daniel Humberto Linares
,
Hélio Anderson Duarte
,
Germán Lener
,
Karim Sapag
American Journal of Analytical Chemistry
Vol.6 No.1
,January 9, 2015
DOI:
10.4236/ajac.2015.61004
3,987
Downloads
5,194
Views
Citations
This article belongs to the Special Issue on
Adsorption Science and Technology
Forecasting Density Function: Application in Finance
(Articles)
Rituparna Sen
,
Changie Ma
Journal of Mathematical Finance
Vol.5 No.5
,November 26, 2015
DOI:
10.4236/jmf.2015.55037
4,671
Downloads
6,275
Views
Citations
This article belongs to the Special Issue on
Density Estimation in Finance
Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds
(Articles)
Victor G. Zavodinsky
,
Olga A. Gorkusha
Modeling and Numerical Simulation of Material Science
Vol.6 No.2
,March 28, 2016
DOI:
10.4236/mnsms.2016.62002
2,486
Downloads
3,293
Views
Citations
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