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NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H
2
O or Alanine
(Articles)
Atse Adepo Jacques
,
Kone Soleymane
,
Diomande Sékou
,
Et Bamba El-Hadji Sawaliho
Journal of Materials Science and Chemical Engineering
Vol.10 No.10
,October 31, 2022
DOI:
10.4236/msce.2022.1010006
126
Downloads
479
Views
Citations
Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity
(Articles)
Mukhtaar Qaaed S. Sultan
,
Mohamed Osman El-Faki
,
Inas Osman Khojali Mohammed
Computational Chemistry
Vol.11 No.1
,January 20, 2023
DOI:
10.4236/cc.2023.111002
78
Downloads
433
Views
Citations
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties
(Articles)
Norma Flores-Holguín
,
Juan Frau
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.13 No.3
,September 13, 2023
DOI:
10.4236/cmb.2023.133003
82
Downloads
323
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
196
Downloads
499
Views
Citations
Structural, Electronic and Optical Properties of Sc
x
Al
1-x
N alloys within DFT Calculations
(Articles)
Asma Said
,
Yasmina Oussaifi
,
Moncef Said
Journal of Applied Mathematics and Physics
Vol.12 No.2
,February 29, 2024
DOI:
10.4236/jamp.2024.122038
79
Downloads
305
Views
Citations
First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material
(Articles)
Abdullahi Alkali Dauda
,
Muhammad Yusuf Onimisi
,
Adeyemi Joshua Owolabi
,
Hameed Adeneyi Lawal
,
Hassan Muhammad Gambo
,
Bashir Mohammed Aliyu
,
Surajo Bala
,
Muhammad Lamido Madugu
,
Muhammad Abdurrahman Nainna
,
Johnson Akinade Bamikole
World Journal of Condensed Matter Physics
Vol.14 No.2
,May 28, 2024
DOI:
10.4236/wjcmp.2024.142004
12
Downloads
52
Views
Citations
A Theoretical Study of Tris-(
o
-benzoquinonediimine)-First-Row Divalent Transition Metal Complexes
(Articles)
Mohammad Abdul Matin
,
Samiran Bhattacharjee
,
Anwar Hossain
Advances in Chemical Engineering and Science
Vol.13 No.2
,April 21, 2023
DOI:
10.4236/aces.2023.132013
118
Downloads
505
Views
Citations
Authentication and Secret Message Transmission Technique Using Discrete Fourier Transformation
(Articles)
Debnath BHATTACHARYYA
,
Jhuma DUTTA
,
Poulami DAS
,
Samir Kumar BANDYOPADHYAY
,
Tai-hoon KIM
Int'l J. of Communications, Network and System Sciences
Vol.2 No.5
,August 21, 2009
DOI:
10.4236/ijcns.2009.25040
5,418
Downloads
9,663
Views
Citations
Investigation of the Optical Properties of CdBr
2
(Articles)
Hamdollah Salehi
,
Nastaran Asareh
Optics and Photonics Journal
Vol.1 No.1
,March 11, 2011
DOI:
10.4236/opj.2011.11001
5,228
Downloads
12,563
Views
Citations
Silica Nano-Networks as Stretches on Segmented SU8 Rods for Sub-Wavelength Photonics
(Articles)
Francois Doré
,
Bruno Bêche
,
Nolwenn Huby
,
F. Artzner
,
Lionel Camberlein
,
Etienne Gaviot
Optics and Photonics Journal
Vol.1 No.1
,March 11, 2011
DOI:
10.4236/opj.2011.11003
4,204
Downloads
8,832
Views
Citations
First-Principles Study of the Optical Properties of SrHfO
3
(Articles)
Hamdollah Salehi
,
Hosein Tolabinejad
Optics and Photonics Journal
Vol.1 No.2
,June 29, 2011
DOI:
10.4236/opj.2011.12012
5,914
Downloads
11,765
Views
Citations
First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO
3
by Different Approximations
(Articles)
H. Salehi
Journal of Modern Physics
Vol.2 No.9
,September 16, 2011
DOI:
10.4236/jmp.2011.29111
8,545
Downloads
15,693
Views
Citations
Efficient Theoretical Screening of Solid Sorbents for CO
2
Capture Applications
(Articles)
Yuhua Duan
,
David Luebke
,
Henry Henry Pennline
International Journal of Clean Coal and Energy
Vol.1 No.1
,February 28, 2012
DOI:
10.4236/ijcce.2012.11001
8,232
Downloads
19,474
Views
Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples
(Articles)
Lynne P. Heighton
,
Merle Zimmerman
,
Clifford P. Rice
,
Eton E. Codling
,
John A. Tossell
,
Walter F. Schmidt
Open Journal of Soil Science
Vol.2 No.1
,March 28, 2012
DOI:
10.4236/ojss.2012.21009
4,703
Downloads
7,792
Views
Citations
A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum
(Articles)
Nicolay I. Dodoff
Computational Molecular Bioscience
Vol.2 No.2
,June 29, 2012
DOI:
10.4236/cmb.2012.22004
6,505
Downloads
16,284
Views
Citations
Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
(Articles)
Bachu Sylaja
,
Shanmugam Srinivasan
Open Journal of Biophysics
Vol.2 No.3
,July 27, 2012
DOI:
10.4236/ojbiphy.2012.23011
5,637
Downloads
11,273
Views
Citations
Synthesis, Structural Study and Spectroscopic Characterization of a Quinolin-8-Yloxy Derivative with Potential Biological Properties
(Articles)
Elida Romano
,
María V. Castillo
,
Jorgelina L. Pergomet
,
Juan Zinczuk
,
Silvia A. Brandán
Open Journal of Synthesis Theory and Applications
Vol.2 No.1
,January 28, 2013
DOI:
10.4236/ojsta.2013.21002
4,804
Downloads
8,736
Views
Citations
Density Functional Theory Studies on the Addition and Abstraction Reactions of OH Radical with Benzoate Anion
(Articles)
Nobuaki Tanaka
,
Shigeo Itoh
Open Journal of Physical Chemistry
Vol.3 No.1
,February 19, 2013
DOI:
10.4236/ojpc.2013.31002
5,895
Downloads
9,766
Views
Citations
DFT Calculations on the Effect of Solvation on the Tautomeric Reactions for Wobble Gua-Thy and Canonical Gua-Cyt Base-Pairs
(Articles)
Kazuya Nomura
,
Ryota Hoshino
,
Eisuke Shimizu
,
Yasuhiro Hoshiba
,
Victor I. Danilov
,
Noriyuki Kurita
Journal of Modern Physics
Vol.4 No.3A
,March 29, 2013
DOI:
10.4236/jmp.2013.43A059
4,615
Downloads
7,343
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin-4-One Derivatives in 1 M H
3
PO
4
(Articles)
Kalaiselvi Kathirvel
,
Brindha Thirumalairaj
,
Mallika Jaganathan
Open Journal of Metal
Vol.4 No.4
,October 30, 2014
DOI:
10.4236/ojmetal.2014.44009
4,204
Downloads
6,093
Views
Citations
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