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ISSN
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A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer
(Articles)
Sohail Ahmad
,
Sugata Mukherjee
Graphene
Vol.3 No.4
,October 20, 2014
DOI:
10.4236/graphene.2014.34008
13,682
Downloads
19,515
Views
Citations
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation
(Articles)
Dan A. Lerner
,
Constantin Balaceanu-Stolnici
,
Josette Weinberg
,
Luminita Patron
Computational Chemistry
Vol.3 No.1
,January 16, 2015
DOI:
10.4236/cc.2015.31003
3,398
Downloads
4,284
Views
Citations
Adsorption of CO, CO
2
, NO and NO
2
on Carbon Boron Nitride Hetero Junction: DFT Study
(Articles)
A. A. El-Barbary
,
Kh. M. Eid
,
M. A. Kamel
,
H. O. Taha
,
G. H. Ismail
J. of Surface Engineered Materials and Advanced Technology
Vol.5 No.4
,July 16, 2015
DOI:
10.4236/jsemat.2015.54019
4,690
Downloads
5,873
Views
Citations
Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase
(Articles)
Rita John
,
S. Padmavathi
Crystal Structure Theory and Applications
Vol.5 No.2
,May 13, 2016
DOI:
10.4236/csta.2016.52003
4,522
Downloads
7,130
Views
Citations
Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study
(Articles)
Ludovid Ngouo Nogheu
,
Julius Numbonui Ghogomu
,
Desire Bikele Mama
,
Nyiang Kennet Nkungli
,
Elie Younang
,
Shridhar Ramachandra Gadre
Computational Chemistry
Vol.4 No.4
,October 25, 2016
DOI:
10.4236/cc.2016.44011
1,920
Downloads
3,627
Views
Citations
Extended Koopmans’ Approximation for CASDFT Exchange-Correlation Functional
(Articles)
Sergey Gusarov
,
Yurii Dmitriev
Journal of Applied Mathematics and Physics
Vol.6 No.6
,June 21, 2018
DOI:
10.4236/jamp.2018.66104
721
Downloads
2,125
Views
Citations
Theoretical Study of N-Methyl-3-Phenyl-3-(4-(Trifluoromethyl) Phenoxy) Propan as a Drug and Its Five Derivatives
(Articles)
Qabas M. Abdul Hussein AL-Makhzumi
,
Hussein I. Abdullah
,
Ramzie R. AL-Ani
Journal of Biosciences and Medicines
Vol.6 No.8
,August 29, 2018
DOI:
10.4236/jbm.2018.68007
1,011
Downloads
1,990
Views
Citations
Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study
(Articles)
Assoma Amon Benjamine
,
Bede Affoué Lucie
,
Yapo Kicho Denis
,
Bamba El Hadji Sawaliho
Computational Chemistry
Vol.7 No.4
,September 30, 2019
DOI:
10.4236/cc.2019.74007
706
Downloads
2,138
Views
Citations
DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors
(Articles)
Anil Kumar Soni
,
Pratibha Singh
,
Vishnu Kumar Sahu
Advances in Biological Chemistry
Vol.10 No.1
,February 6, 2020
DOI:
10.4236/abc.2020.101001
564
Downloads
1,297
Views
Citations
Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand
(Articles)
Divine Mbom Yufanyi
,
Hubert Jean Nono
,
Amah Colette Benedicta Yuoh
,
Che Dieudonne Tabong
,
Wirsiy Judith
,
Agwara Moise Ondoh
Open Journal of Inorganic Chemistry
Vol.11 No.3
,July 8, 2021
DOI:
10.4236/ojic.2021.113005
345
Downloads
1,253
Views
Citations
Catechin and Epicatechin. What’s the More Reactive?
(Articles)
Essoh Akpa Eugène
,
N’guessan Boka Robert
,
Adenidji Ganiyou
,
Yapo Kicho Denis
,
Adjou Ané
,
Bamba El Hadji Sawaliho
Computational Chemistry
Vol.10 No.2
,March 11, 2022
DOI:
10.4236/cc.2022.102003
342
Downloads
2,166
Views
Citations
Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes
(Articles)
Insa Seck
,
Mohamed Lamine Sall
,
Atoumane Ndiaye
,
Samba Fama Ndoye
,
Lalla Aïcha Ba
,
Matar Seck
International Journal of Organic Chemistry
Vol.13 No.4
,December 6, 2023
DOI:
10.4236/ijoc.2023.134009
67
Downloads
296
Views
Citations
A Computational Study of Microhydrated N-Acetyl-Phenylalaninylamide (NAPA): Kinetics and Thermodynamics
(Articles)
Mohammad Alauddin
,
Mohammad Masud Parvez
,
Mohammad Abdul Matin
Computational Molecular Bioscience
Vol.13 No.4
,December 13, 2023
DOI:
10.4236/cmb.2023.134005
63
Downloads
284
Views
Citations
Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses
(Articles)
Konaté Abdoulaye
,
Bédé Affoué Lucie
,
Ouattara Lamoussa
,
Koné Soleymane
,
Bamba Kafoumba
Journal of Materials Science and Chemical Engineering
Vol.12 No.3
,March 29, 2024
DOI:
10.4236/msce.2024.123004
34
Downloads
194
Views
Citations
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice
(Articles)
Diola Bagayoko
Journal of Modern Physics
Vol.7 No.9
,May 26, 2016
DOI:
10.4236/jmp.2016.79083
2,223
Downloads
4,157
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory Research
Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application
(Articles)
Nyanda Madili
,
Alexander Pogrebnoi
,
Tatiana Pogrebnaya
Computational Chemistry
Vol.6 No.4
,October 31, 2018
DOI:
10.4236/cc.2018.64007
867
Downloads
1,825
Views
Citations
Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide
(Articles)
Rezika Larabi
,
Yamina Belmiloud
,
Meziane Brahimi
Open Journal of Physical Chemistry
Vol.1 No.2
,August 25, 2011
DOI:
10.4236/ojpc.2011.12006
3,840
Downloads
8,922
Views
Citations
Electronic and Structural Properties of Li
3
AlP
2
and Li
3
AlAs
2
from First Principles
(Articles)
Mehrdad Dadsetani
,
Shirin Namjoo
Journal of Modern Physics
Vol.2 No.9
,September 16, 2011
DOI:
10.4236/jmp.2011.29110
4,453
Downloads
8,927
Views
Citations
Raman Optical Activity and Raman Spectra of Amphetamine Species—Quantum Chemical Model Calculations and Experiments
(Articles)
Rolf Willestofte Berg
,
Irene Shim
,
Peter Cyril White
,
Salim Abdali
American Journal of Analytical Chemistry
Vol.3 No.6
,June 21, 2012
DOI:
10.4236/ajac.2012.36054
6,619
Downloads
10,942
Views
Citations
Ab Initio
Calculations Study of Structural and Electronic Properties of Ternary Alloy Al
x
In
1–x
As
(Articles)
Mohammed Ameri
,
Fatima Boufadi
,
Amina Touia
,
Meriem Faudil
,
Djelloul Hachemane
,
Keltouma Boudia
,
Amel Slamani
,
Adjadj Aze-Eddine
Materials Sciences and Applications
Vol.3 No.10
,October 22, 2012
DOI:
10.4236/msa.2012.310099
6,172
Downloads
9,954
Views
Citations
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