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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
5,895
Downloads
11,889
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
8,499
Downloads
15,932
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
8,197
Downloads
19,656
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
4,679
Downloads
7,901
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
5,608
Downloads
11,713
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
5,860
Downloads
10,060
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
4,592
Downloads
7,473
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
4,183
Downloads
6,249
Views
Citations
SARs Investigation of
α
-,
β
-,
γ
-,
δ
-,
ε
-RuCl
2
(Azpy)
2
Complexes as Antitumor Drugs
(Articles)
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
N’Guessan Kouakou Nobel
,
Nahossé Ziao
Computational Chemistry
Vol.4 No.1
,January 6, 2016
DOI:
10.4236/cc.2016.41001
3,048
Downloads
3,968
Views
Citations
Theoretical and Electrochemical Characterization of
δ
-RuCl
2
(Nazpy)
2
: Application to Oxidation of D-Glucose
(Articles)
Wawohinlin Patrice Ouattara
,
Kafoumba Bamba
,
Nahossé Ziao
,
Kouakou Nobel N’guessan
American Journal of Analytical Chemistry
Vol.7 No.1
,January 22, 2016
DOI:
10.4236/ajac.2016.71006
4,348
Downloads
5,245
Views
Citations
Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound
(Articles)
Shahriar Ghamami
,
Amir Lashgari
Open Access Library Journal
Vol.1 No.3
,June 3, 2014
DOI:
10.4236/oalib.1100422
1,166
Downloads
1,704
Views
Citations
Landau Theory of Fermi Liquid in a Relativistic Nonlinear (σ, ω) Model at Finite Temperature
(Articles)
Schun T. Uechi
,
Hiroshi Uechi
Open Access Library Journal
Vol.3 No.7
,July 28, 2016
DOI:
10.4236/oalib.1102757
827
Downloads
1,707
Views
Citations
The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study
(Articles)
Mohammad A. Matin
,
Mazharul M. Islam
,
Thomas Bredow
,
Mohammed Abdul Aziz
Advances in Chemical Engineering and Science
Vol.7 No.2
,March 7, 2017
DOI:
10.4236/aces.2017.72011
2,271
Downloads
5,268
Views
Citations
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
1,187
Downloads
2,098
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
1,143
Downloads
2,982
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
1,039
Downloads
2,778
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
1,303
Downloads
3,136
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
584
Downloads
1,471
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
652
Downloads
1,909
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
293
Downloads
1,026
Views
Citations
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