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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
108
Downloads
620
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
40
Downloads
137
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
3,988
Downloads
6,438
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
1,061
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
393
Downloads
1,133
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
543
Downloads
1,680
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
269
Downloads
1,407
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
84
Downloads
335
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
5,741
Downloads
9,911
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
3,900
Downloads
12,517
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
5,632
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
4,169
Downloads
6,733
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
241
Downloads
1,573
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
10,619
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
2,612
Downloads
3,571
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
3,989
Downloads
5,198
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
4,674
Downloads
6,268
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
2,488
Downloads
3,298
Views
Citations
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores
(Articles)
Regina Westphal
,
Jorge Welton de Souza Pina
,
Juliana Panceri Franco
,
Josimar Ribeiro
,
Maicon Delarmelina
,
Rodolfo Goetze Fiorot
,
José Walkimar de Mesquita Carneiro
,
Sandro José Greco
Advances in Chemical Engineering and Science
Vol.10 No.4
,September 22, 2020
DOI:
10.4236/aces.2020.104024
589
Downloads
1,896
Views
Citations
Density Functional Theory Studies on the Addition and Abstraction Reactions of OH Radical with Benzoate Anion
(Articles)
Nobuaki Tanaka
,
Shigeo Itoh
Open Journal of Physical Chemistry
Vol.3 No.1
,February 19, 2013
DOI:
10.4236/ojpc.2013.31002
5,903
Downloads
9,769
Views
Citations
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