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Ab-Initio
Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)
(Articles)
Blaise Awola Ayirizia
,
Yuriy Malozovsky
,
Lashounda Franklin
,
Uttam Bhandari
,
Diola Bagayoko
Materials Sciences and Applications
Vol.11 No.7
,June 30, 2020
DOI:
10.4236/msa.2020.117027
582
Downloads
1,583
Views
Citations
Theoretical Studies of Photodynamic Therapy Properties of Azopyridine
δ
-OsCl
2
(Azpy)
2
Complex as a Photosensitizer by a TDDFT Method
(Articles)
Wawohinlin Patrice Ouattara
,
Kafoumba Bamba
,
Affi Sopi Thomas
,
Fatogoma Diarrassouba
,
Lamoussa Ouattara
,
Massapihanhoro Pierre Ouattara
,
Kouakou Nobel N'guessan
,
Mamadou Guy Richard Kone
,
Charles Guillaume Kodjo
,
Nahossé Ziao
Computational Chemistry
Vol.9 No.1
,January 22, 2021
DOI:
10.4236/cc.2021.91004
350
Downloads
873
Views
Citations
The Effects of Oxidation States and Spin States of Chromium Interaction with
Sargassum Sp
.: A Spectroscopic and Density Functional Theoretical Study
(Articles)
Mohammad Abdul Matin
,
Md. Aftab Ali Shaikh
,
Md. Anwar Hossain
,
Md. Alauddin
,
Tapas Debnath
,
Mohammed Abdul Aziz
Green and Sustainable Chemistry
Vol.11 No.4
,November 17, 2021
DOI:
10.4236/gsc.2021.114011
228
Downloads
1,441
Views
Citations
Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb)
(Articles)
Yacouba Issa Diakite
,
Yuriy Malozovsky
,
Cheick Oumar Bamba
,
Lashounda Franklin
,
Diola Bagayoko
Journal of Modern Physics
Vol.13 No.4
,April 19, 2022
DOI:
10.4236/jmp.2022.134029
149
Downloads
745
Views
Citations
This article belongs to the Special Issue on
Semiconductor Physics
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
141
Downloads
749
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
105
Downloads
661
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
23
Downloads
97
Views
Citations
Physicochemical Properties and Biological Activities of Novel Hydrazonate Copper Complexes
(Articles)
Sommai Patitungkho
,
Kingkaew Patitungkho
Open Journal of Medicinal Chemistry
Vol.13 No.1
,March 31, 2023
DOI:
10.4236/ojmc.2023.131001
76
Downloads
331
Views
Citations
Symmetrical Palladium (II) N,N,O,O-Schiff Base Complex: Efficient Catalyst for Heck and Suzuki Reactions
(Articles)
Wan Nazihah Wan Ibrahim
,
Mustaffa Shamsuddin
Crystal Structure Theory and Applications
Vol.1 No.3
,December 20, 2012
DOI:
10.4236/csta.2012.13005
6,332
Downloads
12,850
Views
Citations
Electric Field (EF) in the Core of the Electrochemical (EC) Disinfection
(Articles)
Djamel Ghernaout
Open Access Library Journal
Vol.7 No.7
,July 28, 2020
DOI:
10.4236/oalib.1106587
253
Downloads
1,149
Views
Citations
Development of Preparation Method for Microencapsulating Uycalyptus Oil Containing Fine Aqueous Droplets by Use of Interfacial Condensation Reaction between Hydroxy Propyl Methyl Cellulose and Tannic Acid
(Articles)
Hiroyuki Sato
,
Yoshinari Taguchi
,
Masato Tanaka
J. of Cosmetics, Dermatological Sciences and Applications
Vol.4 No.4
,July 18, 2014
DOI:
10.4236/jcdsa.2014.44030
3,679
Downloads
5,088
Views
Citations
Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study
(Articles)
Mikhail Yu Gorbachev
,
Natalia N. Gorinchoy
,
Ion Arsene
International Journal of Organic Chemistry
Vol.11 No.1
,January 29, 2021
DOI:
10.4236/ijoc.2021.111001
432
Downloads
1,116
Views
Citations
Relationship between Cr-Al Interaction and the Performance of Cr-Al
2
O
3
Catalysts for Isobutane Dehydrogenation
(Articles)
Deren Fang
,
Jinbo Zhao
,
Shang Liu
,
Limei Zhang
,
Wanzhong Ren
,
Huimin Zhang
Modern Research in Catalysis
Vol.4 No.2
,April 22, 2015
DOI:
10.4236/mrc.2015.42007
4,098
Downloads
5,468
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
3,969
Downloads
6,620
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
416
Downloads
1,117
Views
Citations
Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]
3-
(M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study
(Articles)
Mohammad A. Matin
,
Md. Abdur Rahman
Advances in Chemical Engineering and Science
Vol.9 No.4
,October 9, 2019
DOI:
10.4236/aces.2019.94023
593
Downloads
1,919
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
369
Downloads
1,175
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
528
Downloads
1,827
Views
Citations
Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study
(Articles)
Diana Milena Uriza-Prias
,
Antonio Méndez-Blas
,
Juan Francisco Rivas-Silva
Open Journal of Physical Chemistry
Vol.11 No.2
,May 26, 2021
DOI:
10.4236/ojpc.2021.112005
342
Downloads
1,885
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
257
Downloads
1,487
Views
Citations
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