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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
5,641
Downloads
11,285
Views
Citations
A quantum-chemical model of the inhibition mechanismof viral DNA HIV-1 replication by Iodine complexcompounds
(Articles)
Gulnara A. Yuldasheva
,
Georgii M. Zhidomirov
,
Aleksandr I. Ilin
Natural Science
Vol.3 No.7
,July 27, 2011
DOI:
10.4236/ns.2011.37080
4,549
Downloads
8,575
Views
Citations
First Principle Study of Cubic SrMO
3
Perovskites (M = Ti, Zr, Mo, Rh, Ru)
(Articles)
Avinash Daga
,
Smita Sharma
,
K. S. Sharma
Journal of Modern Physics
Vol.2 No.8
,August 31, 2011
DOI:
10.4236/jmp.2011.28095
8,379
Downloads
15,571
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
6,509
Downloads
16,297
Views
Citations
Chemical Solubilization of Coal using HF and Characterization of Products by FTIR, FT Raman, SEM and Elemental Analysis
(Articles)
B. Manoj
,
A.G. Kunjomana
J. of Minerals and Materials Characterization and Eng.
Vol.9 No.10
,October 20, 2010
DOI:
10.4236/jmmce.2010.910067
5,758
Downloads
7,061
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
5,624
Downloads
11,055
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
5,315
Downloads
8,799
Views
Citations
First Principles Study of Structural and Electronic Properties of O
x
S
1
-
x
Zn Ternary Alloy
(Articles)
Mohammed Ameri
,
Daho Salah Eddine
,
Mokhtar Sebane
,
Keltouma Boudia
,
Yarub Al-Douri
,
Ali Bentouaf
,
Djelloul Hachemane
,
Bachir Bouhafs
,
Amina Touia
Materials Sciences and Applications
Vol.4 No.1
,January 24, 2013
DOI:
10.4236/msa.2013.41008
4,790
Downloads
7,023
Views
Citations
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO
3
Rhombohedral Perovskite
(Articles)
Abdelkader Boudali
,
Fatiha Saadaoui
,
Mostefa Zemouli
,
Mohamed Driss Khodja
,
Kadda Amara
Advances in Materials Physics and Chemistry
Vol.3 No.2
,June 5, 2013
DOI:
10.4236/ampc.2013.32020
5,076
Downloads
8,365
Views
Citations
Modern Ab-Initio Calculations on Modified Tomas-Fermi-Dirac Theory
(Articles)
Sergey Seriy
Open Journal of Modelling and Simulation
Vol.3 No.3
,June 24, 2015
DOI:
10.4236/ojmsi.2015.33010
5,201
Downloads
6,689
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
2,318
Downloads
3,559
Views
Citations
Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD)
(Articles)
Albert S. Lundemba
,
Dikima D. Bibelayi
,
Philippe V. Tsalu
,
Peter A. Wood
,
Jason Cole
,
Jean S. Kayembe
,
Zephirin G. Yav
Crystal Structure Theory and Applications
Vol.10 No.4
,November 11, 2021
DOI:
10.4236/csta.2021.104005
382
Downloads
1,357
Views
Citations
A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives
(Articles)
María J. Márquez
,
María B. Márquez
,
Pablo G. Cataldo
,
Silvia A. Brandán
Open Journal of Synthesis Theory and Applications
Vol.4 No.1
,January 8, 2015
DOI:
10.4236/ojsta.2015.41001
4,255
Downloads
5,474
Views
Citations
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
5,217
Downloads
7,089
Views
Citations
This article belongs to the Special Issue on
Laser Spectroscopy and Sensing
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
4,165
Downloads
5,433
Views
Citations
Spin-Orbit Electronic Structure of the ScBr Molecule
(Articles)
Alaa Hamdan
,
Mahmoud Korek
Journal of Modern Physics
Vol.2 No.10
,October 27, 2011
DOI:
10.4236/jmp.2011.210146
4,473
Downloads
8,132
Views
Citations
Theoretical investigation of the dispersion interaction in argon dimer and trimer
(Articles)
Abdullah H. Quasti
,
Walid I. Hassan
Journal of Biophysical Chemistry
Vol.4 No.2
,May 24, 2013
DOI:
10.4236/jbpc.2013.42013
4,534
Downloads
6,910
Views
Citations
Computational and Experimental Analyses of Detachment Force at the Interface between Carbon Fibers and Epoxy Resin
(Articles)
Kazuki Mori
,
Nobuhiko Matsumoto
,
Sukeharu Nomoto
,
Kenji Tsuruta
Open Journal of Composite Materials
Vol.7 No.4
,July 27, 2017
DOI:
10.4236/ojcm.2017.74011
1,067
Downloads
2,551
Views
Citations
This article belongs to the Special Issue on
Composite Interface and Damages
Water Molecules in the Carbon C60 Confined Space
(Articles)
M. Baskar
,
N. Sathyan
,
T. R. Gopalakrishnan Nair
Journal of Biophysical Chemistry
Vol.9 No.2
,May 31, 2018
DOI:
10.4236/jbpc.2018.92002
942
Downloads
1,982
Views
Citations
Hydrogen Bonds of C=S, C=Se and C=Te with C-H in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD)
(Articles)
Dikima D. Bibelayi
,
Albert S. Lundemba
,
Philippe V. Tsalu
,
Pitchouna I. Kilunga
,
Jules M. Tshishimbi
,
Zéphirin G. Yav
Crystal Structure Theory and Applications
Vol.11 No.1
,December 23, 2021
DOI:
10.4236/csta.2022.111001
527
Downloads
1,839
Views
Citations
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