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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
587
Downloads
1,472
Views
Citations
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies
(Articles)
Fritzgerald Kogge Bine
,
Stanley Numbonui Tasheh
,
Nyiang Kennet Nkungli
Computational Chemistry
Vol.9 No.1
,January 5, 2021
DOI:
10.4236/cc.2021.91003
422
Downloads
1,352
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
354
Downloads
794
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
234
Downloads
1,355
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
151
Downloads
702
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
153
Downloads
707
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
106
Downloads
611
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
119
Views
Citations
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure
(Articles)
Uttam Bhandari
,
Cheick Oumar Bamba
,
Yuriy Malozovsky
,
La Shounda Franklin
,
Diola Bagayoko
Journal of Modern Physics
Vol.9 No.9
,August 8, 2018
DOI:
10.4236/jmp.2018.99111
1,248
Downloads
2,425
Views
Citations
Surface Photografting of Novel Sulfobetaine Copolymers on Silica
(Articles)
Abhishek Kumar
,
Nazia Tarannum
,
Meenakshi Singh
Materials Sciences and Applications
Vol.3 No.7
,July 19, 2012
DOI:
10.4236/msa.2012.37066
4,765
Downloads
7,211
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
3,978
Downloads
6,424
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
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
607
Downloads
1,770
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
377
Downloads
1,112
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
1,665
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
344
Downloads
1,802
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
1,395
Views
Citations
Dipole Moments of the Bioactive Constituents Present in Flutab Drug by
Ab-Initio
Calculations
(Articles)
Raghad Alajlani
,
Amal Alssadi
Open Journal of Physical Chemistry
Vol.9 No.4
,November 8, 2019
DOI:
10.4236/ojpc.2019.94013
871
Downloads
2,359
Views
Citations
Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations
(Short Report)
Todor Dudev
Computational Chemistry
Vol.2 No.2
,March 26, 2014
DOI:
10.4236/cc.2014.22003
3,934
Downloads
9,678
Views
Citations
The Monte Carlo Simulation and Non-Parametric Tests Application on Chemical Data
(Articles)
H. Alshammari
,
A. Algammidi
,
Ahmed Algammidi
Natural Science
Vol.9 No.12
,December 29, 2017
DOI:
10.4236/ns.2017.912039
1,027
Downloads
2,438
Views
Citations
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