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Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory
(Articles)
Jyothi Prashanth
,
Gaddam Ramesh
,
Jarupula Laxman Naik
,
Jai Kishan Ojha
,
Byru Venkatram Reddy
,
Gandham Ramana Rao
Optics and Photonics Journal
Vol.5 No.3
,March 25, 2015
DOI:
10.4236/opj.2015.53008
5,195
Downloads
7,910
Views
Citations
This article belongs to the Special Issue on
Laser Spectroscopy and Sensing
Synthesis, Crystal Structure and Infrared Characterization of Bis(4-dimethylamino-pyridinium) Tetrachlorocuprate
(Articles)
Mahjouba Ben Nasr
,
Frédéric Lefebvre
,
Chérif Ben Nasr
American Journal of Analytical Chemistry
Vol.6 No.5
,April 13, 2015
DOI:
10.4236/ajac.2015.65044
4,685
Downloads
6,390
Views
Citations
The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets
(Articles)
Ahlam A. El-Barbary
,
Mohamed A. Kamel
,
Khaled M. Eid
,
Hayam O. Taha
,
Rasha A. Mohamed
,
Mohammed A. Al-Khateeb
Graphene
Vol.4 No.4
,September 9, 2015
DOI:
10.4236/graphene.2015.44008
3,630
Downloads
4,643
Views
Citations
Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices
(Articles)
Ahlam A. El-Barbary
,
Mohamed A. Kamel
,
Khaled M. Eid
,
Hayam O. Taha
,
Mohamed M. Hassan
Graphene
Vol.4 No.4
,September 9, 2015
DOI:
10.4236/graphene.2015.44009
3,492
Downloads
4,323
Views
Citations
High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study
(Articles)
S. Abdel Aal
,
A. S. Shalabi
,
K. A. Soliman
Journal of Quantum Information Science
Vol.5 No.4
,December 30, 2015
DOI:
10.4236/jqis.2015.54016
4,600
Downloads
6,165
Views
Citations
Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation
(Articles)
Masoud Karimi
Computational Chemistry
Vol.4 No.1
,January 13, 2016
DOI:
10.4236/cc.2016.41002
4,160
Downloads
5,452
Views
Citations
Density Functional Theory Study of Exohedral Carbon Atoms Effect on Electrophilicity of Nicotine: Comparative Analysis
(Articles)
S. Dheivamalar
,
L. Sugi
,
K. Ambigai
Computational Chemistry
Vol.4 No.1
,January 29, 2016
DOI:
10.4236/cc.2016.41003
2,754
Downloads
4,397
Views
Citations
Photochemical Reactions of Microcystin-LR Following Irradiation with UV Light
(Articles)
Yoshihiro Mizukami
Open Journal of Physical Chemistry
Vol.6 No.4
,October 25, 2016
DOI:
10.4236/ojpc.2016.64008
1,763
Downloads
2,964
Views
Citations
Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube
(Articles)
Afshin Abbasi
,
Hossein Mostaanzadeh
,
Reza Safari
,
Ebrahim Honarmand
Computational Chemistry
Vol.5 No.1
,December 6, 2016
DOI:
10.4236/cc.2017.51001
1,532
Downloads
2,618
Views
Citations
DFT-Comparison of Anti-Cancer Effect of Ibuprofen Drug Anions and Breast Cancer Treatment by Ethanolic Solution of Nitrobenzaldehyde in Two Hours
(Articles)
Anwar El-Shahawy
Computational Chemistry
Vol.5 No.1
,December 15, 2016
DOI:
10.4236/cc.2017.51002
1,658
Downloads
3,429
Views
Citations
A Proposed Orthogonal Chirp Division Multiplexing (OCDM) Multicarrier Transceiver Based on the Discrete Fractional Cosine Transform
(Articles)
Hani Attar
,
Ahmed Solyman
Journal of Computer and Communications
Vol.5 No.2
,February 24, 2017
DOI:
10.4236/jcc.2017.52005
1,548
Downloads
3,067
Views
Citations
Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method
(Articles)
Fatma Sevin
,
Mostafa Asghari Dilmani
,
Kübra Sarıkavak
,
Samira Farshbaf Jeddi
Computational Chemistry
Vol.5 No.2
,April 30, 2017
DOI:
10.4236/cc.2017.52007
1,396
Downloads
2,340
Views
Citations
Quantitative Structure Anti-Cancer Activity Relationship (QSAR) of a Series of Ruthenium Complex Azopyridine by the Density Functional Theory (DFT) Method
(Articles)
Kouakou Nobel N’guessan
,
Mamadou Guy-Richard Koné
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Molecular Bioscience
Vol.7 No.2
,June 29, 2017
DOI:
10.4236/cmb.2017.72002
1,315
Downloads
2,964
Views
Citations
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study
(Articles)
Yeddu Sushma Priya
,
Kokkiripati Ramachandra Rao
,
Pallavajhula Venkata Chalapathi
,
Adamilli Veeraiah
Journal of Modern Physics
Vol.9 No.4
,March 30, 2018
DOI:
10.4236/jmp.2018.94049
906
Downloads
2,128
Views
Citations
This article belongs to the Special Issue on
Advances in Density Functional Theory
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
(Articles)
Juan Frau
,
Norma Flores-Holguín
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.8 No.2
,June 7, 2018
DOI:
10.4236/cmb.2018.82004
930
Downloads
2,181
Views
Citations
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl
2
(4,6-Dimethyl-Phenylazopyridine)
2
as Potential Cancer Drugs: DFT and TD-DFT Investigations
(Articles)
Nobel Kouakou N’Guessan
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Chemistry
Vol.6 No.3
,July 4, 2018
DOI:
10.4236/cc.2018.63003
862
Downloads
2,312
Views
Citations
7-(2-Ethyltiophenyl) Theophylline as Copper Corrosion Inhibitor in 1M HNO
3
(Articles)
Ouédraogo Augustin
,
Akpa Sagne Jacques
,
Diki N’guessan Yao Silvère
,
Diomande Gbe Gondo Didier
,
Coulibaly Nagnonta Hippolyte
,
Trokourey Albert
Journal of Materials Science and Chemical Engineering
Vol.6 No.8
,August 31, 2018
DOI:
10.4236/msce.2018.68004
968
Downloads
2,194
Views
Citations
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter
(Articles)
Juan Frau
,
Norma Flores-Holguín
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.9 No.1
,March 18, 2019
DOI:
10.4236/cmb.2019.91002
744
Downloads
1,946
Views
Citations
Analysis of Iron, Scandium, Samarium, and Zinc in Commercial Fertilizers and the Chemistry behind the Stability of These Metals in the Fertilizers
(Articles)
Md Sajjadur Rahman
,
Syed Mohammod Hossain
,
Mir Tamzid Rahman
,
Mahbub Kabir
Journal of Agricultural Chemistry and Environment
Vol.8 No.3
,August 16, 2019
DOI:
10.4236/jacen.2019.83013
713
Downloads
1,521
Views
Citations
DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids
(Articles)
Doh Soro
,
Lynda Ekou
,
Bafétigué Ouattara
,
Mamadou Guy-Richard Kone
,
Tchirioua Ekou
,
Nahossé Ziao
Computational Molecular Bioscience
Vol.9 No.3
,September 2, 2019
DOI:
10.4236/cmb.2019.93006
644
Downloads
1,478
Views
Citations
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