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Ab-Initio
Computations of Electronic, Transport, and Structural Properties of
zinc-blende
Beryllium Selenide (
zb
-BeSe)
(Articles)
Richard Inakpenu
,
Cheick Bamba
,
Ifeanyi H. Nwigboji
,
Lashounda Franklin
,
Yuriy Malozovsky
,
Guang-Lin Zhao
,
Diola Bagayoko
Journal of Modern Physics
Vol.8 No.4
,March 20, 2017
DOI:
10.4236/jmp.2017.84037
1,559
Downloads
2,546
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation
(Articles)
Juan Frau
,
Daniel Glossman-Mitnik
Computational Chemistry
Vol.5 No.2
,April 28, 2017
DOI:
10.4236/cc.2017.52006
1,195
Downloads
2,111
Views
Citations
A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile
(Articles)
Durai Sakthi
,
Madhu Prakasam
,
Annamalai Prakasam
,
Santhanam Sivakumar
,
Ponnusamy Munusamy Anbarasan
Computational Chemistry
Vol.5 No.3
,July 27, 2017
DOI:
10.4236/cc.2017.53011
1,162
Downloads
3,033
Views
Citations
Elucidating the Chemisorption Phenomena in SERS Studies via Computational Modeling
(Articles)
Yvonne E. Ejorh
,
William H. Ilsley
,
Beng Guat Ooi
Optics and Photonics Journal
Vol.8 No.6
,June 27, 2018
DOI:
10.4236/opj.2018.86019
1,044
Downloads
2,799
Views
Citations
Computational Study for the Aromatic Nucleophilic Substitution Reaction on 1-Dimethylamino-2,4-bis(trifluoroacetyl)-naphthalene with Amines
(Articles)
Norio Ota
,
Tomohiro Nakada
,
Takumi Shintani
,
Yasuhiro Kamitori
,
Etsuji Okada
International Journal of Organic Chemistry
Vol.8 No.3
,August 2, 2018
DOI:
10.4236/ijoc.2018.83020
1,315
Downloads
3,164
Views
Citations
Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone
(Articles)
Norma Flores-Holguín
,
Juan Frau
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.9 No.2
,June 28, 2019
DOI:
10.4236/cmb.2019.92004
594
Downloads
1,504
Views
Citations
Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine
(Articles)
Khairia M. Al-Ahmary
,
Fatimah A. Alshehri
,
Faten M. Atlam
,
Mohamed K. Awad
Open Journal of Physical Chemistry
Vol.10 No.1
,February 13, 2020
DOI:
10.4236/ojpc.2020.101001
658
Downloads
1,932
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
431
Downloads
1,110
Views
Citations
Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes
(Articles)
Bamba Kafoumba
,
Ouattara Wawohinlin Patrice
,
Diarrassouba Fatogoma
,
Lamoussa Ouattara
,
Massapihanhoro Pierre Ouattara
,
Kouakou Nobel N’guessan
,
Ehouman Ahissan Donatien
,
Ziao Nahossé
Computational Chemistry
Vol.9 No.2
,April 30, 2021
DOI:
10.4236/cc.2021.92006
298
Downloads
1,056
Views
Citations
Dyeing Thermodynamics and Supramolecular Structure of Lac Red on Protein Fibers
(Articles)
Kewen Fu
,
Jian Li
,
Dongkai Qin
,
Luwei Shi
,
Xiangyu Ni
,
Kaikai Zhao
,
Dequan Xu
,
Ailin Yuan
,
Chunling Zheng
Journal of Textile Science and Technology
Vol.8 No.2
,May 26, 2022
DOI:
10.4236/jtst.2022.82008
158
Downloads
637
Views
Citations
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study
(Articles)
Mikhail Yu. Gorbachev
,
Natalia N. Gorinchoy
International Journal of Organic Chemistry
Vol.12 No.2
,June 9, 2022
DOI:
10.4236/ijoc.2022.122008
150
Downloads
656
Views
Citations
Theoretical Investigation of Ru(II) Complexes as Photosensitizer for Photodynamic Therapy
(Articles)
Bamba Kafoumba
,
Ouattara Lamoussa
,
Massapihanhoro Pierre Ouattara
,
Ouattara Wawohinlin Patrice
,
Diarrassouba Fatogoma
,
N’guessan Kouakou Nobel
,
Ehouman Ahissan Donatien
,
Ziao Nahossé
Computational Molecular Bioscience
Vol.12 No.2
,June 29, 2022
DOI:
10.4236/cmb.2022.122007
88
Downloads
540
Views
Citations
Electronic Aspects of the Synergistic Antioxidant Interaction of Various Pairs “Phenolic Food Acid and Glutathione” in Their Reactions with the Stable Radical Cation ABTS
+·
(Articles)
Mikhail Yu. Gorbachev
,
Natalia N. Gorinchoy
,
Iolanta I. Balan
International Journal of Organic Chemistry
Vol.13 No.3
,September 26, 2023
DOI:
10.4236/ijoc.2023.133008
117
Downloads
459
Views
Citations
New oxorhenium (V) complex with an imidazol [NN] /hydantoin [SN] mixed ligand system, and radiochemical behavior of its oxotechnetium (V) complex analog
(Articles)
N. S. Al-Hokbany
,
R. M. Mahfouz
,
I. J. Al-Jammaz
Journal of Biophysical Chemistry
Vol.2 No.2
,June 1, 2011
DOI:
10.4236/jbpc.2011.22012
4,531
Downloads
8,686
Views
Citations
Spectroscopic investigation and density functional theory calculations of mercaptobenzothiazole and mercaptobenzimidazole ligands and their rhenium complexes
(Articles)
Noura AlHokbany
,
Ibrahim AlJammaz
Open Journal of Inorganic Chemistry
Vol.1 No.2
,July 29, 2011
DOI:
10.4236/ojic.2011.12004
5,417
Downloads
12,200
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
4,749
Downloads
7,430
Views
Citations
Computational Performances of OFDM Using Different FFT Algorithms
(Articles)
Anwarul Azim
Int'l J. of Communications, Network and System Sciences
Vol.6 No.7
,July 16, 2013
DOI:
10.4236/ijcns.2013.67037
4,953
Downloads
8,010
Views
Citations
Photophysical, Electrochemical and Photovoltaic Properties of Porphyrin-Based Dye Sensitized Solar Cell
(Articles)
William Ghann
,
Tulio Chavez-Gil
,
Carentxa I. Goede
,
Hyeonggon Kang
,
Shamsuddin Khan
,
Hany Sobhi
,
Fred Nesbitt
,
Jamal Uddin
Advances in Materials Physics and Chemistry
Vol.7 No.5
,May 17, 2017
DOI:
10.4236/ampc.2017.75013
2,406
Downloads
5,575
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
582
Downloads
1,889
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
340
Downloads
1,873
Views
Citations
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