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Molecular Docking and Conceptual DFT-Based Study of Some Potential SARS-CoV-2 Inhibitors
(Articles)
Norma Flores-Holguín
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.10 No.4
,December 31, 2020
DOI:
10.4236/cmb.2020.104008
552
Downloads
1,422
Views
Citations
Risk Analysis Technique on Inconsistent Interview Big Data Based on Rough Set Approach
(Articles)
Riasat Azim
,
Abm Munibur Rahman
,
Shawon Barua
,
Israt Jahan
Journal of Data Analysis and Information Processing
Vol.4 No.3
,August 2, 2016
DOI:
10.4236/jdaip.2016.43009
2,163
Downloads
3,666
Views
Citations
On Certain Connected Resolving Parameters of Hypercube Networks
(Articles)
Bharati Rajan
,
Albert William
,
Indra Rajasingh
,
S. Prabhu
Applied Mathematics
Vol.3 No.5
,May 16, 2012
DOI:
10.4236/am.2012.35071
4,917
Downloads
7,859
Views
Citations
Computing Reachable Sets as Capture-Viability Kernels in Reverse Time
(Articles)
Noël Bonneuil
Applied Mathematics
Vol.3 No.11
,November 7, 2012
DOI:
10.4236/am.2012.311219
3,339
Downloads
5,467
Views
Citations
Interaction of small aromatic molecules: An
ab initio
studies on benzene and pyridine molecules
(Articles)
Bipul Bezbaruah
,
P. Hazarika
,
A. Gogoi
,
O. K. Medhi
,
C. Medhi
Journal of Biophysical Chemistry
Vol.2 No.1
,February 22, 2011
DOI:
10.4236/jbpc.2011.21005
5,855
Downloads
12,621
Views
Citations
A model study on the stacking interaction of phenanthroline ligand with nucleic acid base pairs: An ab initio, MP2 and DFT studies
(Articles)
Pankaj Hazarika
,
Bipul Bezbaruah
,
Pranjali Das
,
Okhil Kumar Medhi
,
Chitrani Medhi
Journal of Biophysical Chemistry
Vol.2 No.2
,June 2, 2011
DOI:
10.4236/jbpc.2011.22019
5,613
Downloads
11,032
Views
Citations
Molecular Structure of Atomic Nucleus
(Articles)
Vu B. Ho
Journal of Modern Physics
Vol.11 No.9
,September 23, 2020
DOI:
10.4236/jmp.2020.119087
337
Downloads
1,168
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
1,178
Downloads
2,894
Views
Citations
Structure and Bonding of Nanolayered Ternary Phosphides
(Articles)
Abdelkader Yakoubi
,
Hanane Mebtouche
,
Mohamed Ameri
,
Bachir Bouhafs
Materials Sciences and Applications
Vol.2 No.10
,October 17, 2011
DOI:
10.4236/msa.2011.210187
5,309
Downloads
8,778
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
6,162
Downloads
9,935
Views
Citations
Comparative Molecular Mechanics and Quantum Mechanics Study of Monohydration of Nucleic Acid Bases
(Articles)
Job Lino-Pérez
,
Eduardo González-Jiménez
,
Alexandra Deriabina
,
Martha Velasco
,
Valery I. Poltev
Journal of Biophysical Chemistry
Vol.7 No.2
,May 17, 2016
DOI:
10.4236/jbpc.2016.72005
2,311
Downloads
3,535
Views
Citations
Signature of chaos in the semi quantum behavior of a classically regular triple well heterostructure
(Articles)
Tiokeng Olivier Lekeufack
,
Serge Bruno Yamgoue
,
Timoleon Crepin Kofane
Natural Science
Vol.2 No.3
,April 12, 2010
DOI:
10.4236/ns.2010.23024
5,969
Downloads
10,525
Views
Citations
Shape Control and Vibration Analysis of Pi-ezolaminated Plates Subjected to Electro-Mechanical Loading
(Articles)
Rajan L. Wankhade
,
Kamal M. Bajoria
Open Journal of Civil Engineering
Vol.6 No.3
,April 25, 2016
DOI:
10.4236/ojce.2016.63028
2,968
Downloads
4,031
Views
Citations
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
1,565
Downloads
2,464
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
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
436
Downloads
968
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
155
Downloads
598
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
122
Downloads
395
Views
Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses
(Articles)
Nyiang Kennet Nkungli
,
Julius Numbonui Ghogomu
,
Ludovid Ngouo Nogheu
,
Shridhar Ramachandra Gadre
Computational Chemistry
Vol.3 No.3
,October 28, 2015
DOI:
10.4236/cc.2015.33005
4,112
Downloads
6,084
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
6,607
Downloads
10,911
Views
Citations
DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives
(Articles)
Mohammad Ahad Hossain
,
Shahin Sultana
,
Mohammad Mazherul Islam
,
Sonia Akhter
,
Faria Nur
,
Fatima Majabin
,
Kantom Islam
,
Kazi Jawad Hossain
,
Yasuhiro Ozeki
,
Sarkar M. A. Kawsar
Computational Chemistry
Vol.11 No.4
,October 31, 2023
DOI:
10.4236/cc.2023.114006
194
Downloads
477
Views
Citations
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