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DFT Study of Monochlorinated Pyrene Compounds
(Articles)
Ehab AlShamaileh
Computational Chemistry
Vol.2 No.3
,July 28, 2014
DOI:
10.4236/cc.2014.23006
5,385
Downloads
7,248
Views
Citations
Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond
(Articles)
Jumber Kereselidze
,
Marine Kvaraia
,
George Mikuchadze
Computational Molecular Bioscience
Vol.4 No.2
,September 17, 2014
DOI:
10.4236/cmb.2014.42004
3,518
Downloads
4,372
Views
Citations
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
13,588
Downloads
19,403
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
3,394
Downloads
4,270
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
4,685
Downloads
5,859
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
4,476
Downloads
7,059
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
1,914
Downloads
3,611
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
717
Downloads
2,110
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
1,004
Downloads
1,961
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
696
Downloads
2,111
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
555
Downloads
1,271
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
331
Downloads
1,220
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
337
Downloads
2,121
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
63
Downloads
261
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
57
Downloads
269
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
32
Downloads
177
Views
Citations
A Reanalysis of the Two Swimmers Problem, as Frequent Model of Michelson’s Interferometric Experiment Demonstrating that Transversal Path Is Not an Isosceles but a Right Triangle and the Race Will End in a Tie
(Articles)
Ioan Has
,
Simona Miclaus
,
Aurelian Has
Journal of Applied Mathematics and Physics
Vol.6 No.7
,July 27, 2018
DOI:
10.4236/jamp.2018.67127
688
Downloads
1,260
Views
Citations
Analysis of State Homicide Rates Using Statistical Ranking and Selection Procedures
(Articles)
Anqi Wang
,
Gary C. McDonald
Applied Mathematics
Vol.13 No.7
,July 12, 2022
DOI:
10.4236/am.2022.137037
100
Downloads
442
Views
Citations
Comparison of Block Design Nonparametric Subset Selection Rules Based on Alternative Scoring Rules
(Articles)
Gary C. McDonald
,
Sajidah Alsaeed
Applied Mathematics
Vol.15 No.5
,May 30, 2024
DOI:
10.4236/am.2024.155022
12
Downloads
41
Views
Citations
LDAP Injection Techniques
(Articles)
Jose Maria ALONSO
,
Antonio GUZMAN
,
Marta BELTRAN
,
Rodolfo BORDON
Wireless Sensor Network
Vol.1 No.4
,November 20, 2009
DOI:
10.4236/wsn.2009.14030
11,011
Downloads
17,764
Views
Citations
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