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ISSN
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Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1
H
- 1,2,4-triazol-3-amine
(Articles)
Jelena Tamuliene
,
Jonas Sarlauskas
,
Svajone Bekesiene
American Journal of Analytical Chemistry
Vol.8 No.2
,February 4, 2017
DOI:
10.4236/ajac.2017.82010
1,840
Downloads
3,049
Views
Citations
This article belongs to the Special Issue on
Chemical Structure Analysis
Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations
(Short Report)
Todor Dudev
Computational Chemistry
Vol.2 No.2
,March 26, 2014
DOI:
10.4236/cc.2014.22003
3,924
Downloads
9,729
Views
Citations
Atomistic Simulations of Formation of Elementary Zr-I Systems
(Articles)
Matthew L. Rossi
,
Christopher D. Taylor
Open Journal of Physical Chemistry
Vol.1 No.3
,November 25, 2011
DOI:
10.4236/ojpc.2011.13014
5,586
Downloads
9,639
Views
Citations
Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock
(Articles)
John H. Summerfield
Open Journal of Physical Chemistry
Vol.5 No.3
,July 28, 2015
DOI:
10.4236/ojpc.2015.53006
4,305
Downloads
5,457
Views
Citations
Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives
(Articles)
Yafigui Traore
,
Kafoumba Bamba
,
Nahossé Ziao
,
Sopi Thomas Affi
,
Mamadou Guy-Richard Kone
Computational Chemistry
Vol.5 No.3
,July 5, 2017
DOI:
10.4236/cc.2017.53008
1,222
Downloads
2,167
Views
Citations
Experimental and Theoretical Investigations on Copper Corrosion Inhibition by Cefixime Drug in 1M HNO
3
Solution
(Articles)
N’guessan Yao Silvère Diki
,
Nagnonta Hippolyte Coulibaly
,
Ollo Kambiré
,
Albert Trokourey
Journal of Materials Science and Chemical Engineering
Vol.9 No.5
,May 21, 2021
DOI:
10.4236/msce.2021.95002
257
Downloads
1,248
Views
Citations
Photoionization Study of the 2
s
2
2p
2
(
1
D)ns(
2
D), 2s
2
2p
2
(
1
D)nd(
2
P), 2s
2
2p
2
(
1
D)nd(
2
S), 2s
2
2p
2
(
1
S)nd
2
D
, and
2s
2
2p
3
(
3
P)np(
2
D)
Rydberg Series of O+ Ions via the Modified Atomic Orbital Theory
(Articles)
Malick Sow
,
Fatou Ndoye
,
Alassane Traoré
,
Abdou Diouf
,
Boubacar Sow
,
Youssou Gning
,
Papa Amadou Lamine Diagne
Journal of Modern Physics
Vol.12 No.10
,August 18, 2021
DOI:
10.4236/jmp.2021.1210086
146
Downloads
548
Views
Citations
Modified Atomic Orbital Theory of the O
+
Ion Originating from
2D
0
and
4S
0
Metastable States
(Articles)
Malick Sow
,
Fatou Ndoye
,
Babou Diop
,
Alassane Traoré
,
Abdou Diouf
,
Boubacar Sow
Journal of Applied Mathematics and Physics
Vol.10 No.6
,June 7, 2022
DOI:
10.4236/jamp.2022.106128
98
Downloads
465
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
5,163
Downloads
7,020
Views
Citations
Many Electron Atoms: Ionization Energies of Transition Elements
(Articles)
Sebastiano Tosto
Open Journal of Physical Chemistry
Vol.7 No.3
,July 5, 2017
DOI:
10.4236/ojpc.2017.73007
1,788
Downloads
4,309
Views
Citations
Protonation Sites in Benzimidazolyl-Chalcones Molecules: An ab Initio and DFT Investigation
(Articles)
Mamadou Guy-Richard Kone
,
Sopi Thomas Affi
,
Nahossé Ziao
,
Kafoumba Bamba
,
Edja Florentin Assanvo
Computational Chemistry
Vol.4 No.3
,June 2, 2016
DOI:
10.4236/cc.2016.43006
1,719
Downloads
2,756
Views
Citations
Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and
Ab Initio
HF/6-311++G Levels
(Articles)
Ouanlo Ouattara
,
Nahossé Ziao
Computational Chemistry
Vol.5 No.1
,January 19, 2017
DOI:
10.4236/cc.2017.51004
1,909
Downloads
3,337
Views
Citations
DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series
(Articles)
Bibata Konate
,
Sopi Thomas Affi
,
Nahossé Ziao
Computational Chemistry
Vol.9 No.1
,December 4, 2020
DOI:
10.4236/cc.2021.91001
396
Downloads
1,118
Views
Citations
Quantum Chemistry Research on Iron-Zinc Alloy Electrodeposition
(Articles)
Zhiliang Chen
Open Access Library Journal
Vol.8 No.7
,July 27, 2021
DOI:
10.4236/oalib.1107703
88
Downloads
516
Views
Citations
Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)
(Articles)
Atse Adepo Jacques
,
Kone Soleymane
,
Diomande Sékou
,
Bamba El-Hadji Sawaliho
Computational Chemistry
Vol.10 No.1
,January 27, 2022
DOI:
10.4236/cc.2022.101001
196
Downloads
913
Views
Citations
In silico
Study on Sulfated and Non-Sulfated Carbohydrate Chains from Proteoglycans in
Cnidaria
and Interaction with Collagen
(Articles)
Thomas Eckert
,
Sabine Stötzel
,
Monika Burg-Roderfeld
,
Judith Sewing
,
Thomas Lütteke
,
Nikolay E. Nifantiev
,
Johannes F. G. Vliegenthart
,
Hans-Christian Siebert
Open Journal of Physical Chemistry
Vol.2 No.2
,May 22, 2012
DOI:
10.4236/ojpc.2012.22017
4,584
Downloads
8,775
Views
Citations
Synthesis, Spectroscopic Investigations, Quantum Chemical Studies (
Ab-initio
& DFT) and Antimicrobial Activities of 3-(3-Chloro-4,5-dimethoxy-phenyl)-1-(4, 5-dimethoxy-2-methyl-Phenyl) prop-2-en-1-one
(Articles)
Urmila H. Patel
,
Sahaj A. Gandhi
,
Vijay M. Barot
,
Mitesh C. Patel
Crystal Structure Theory and Applications
Vol.2 No.4
,December 24, 2013
DOI:
10.4236/csta.2013.24023
5,058
Downloads
8,854
Views
Citations
Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)
2
Cl
2
]
(Articles)
Rumyana Yankova
Open Access Library Journal
Vol.2 No.9
,September 10, 2015
DOI:
10.4236/oalib.1101864
621
Downloads
1,138
Views
Citations
[Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods
(Articles)
Krzysztof Wojciechowski
,
Lucjan Szuster
Computational Chemistry
Vol.4 No.4
,October 19, 2016
DOI:
10.4236/cc.2016.44010
2,031
Downloads
3,951
Views
Citations
Reactivity of N-Methylidenemalonates of 3-Arylaminoindoles and p-Dimethylamino-N-Phenylaniline in the Course of Their Analysis by Electrospray Ionization Mass Spectrometry
(Articles)
Yuri S. Nekrasov
,
Nikolai S. Ikonnikov
,
Yuri A. Borisov
,
Sergey S. Kiselev
,
Albert G. Kornienko
,
Valeriya S. Velezheva
,
Yury I. Lyakhovetsky
Int'l J. of Analytical Mass Spectrometry and Chromatography
Vol.5 No.1
,February 13, 2017
DOI:
10.4236/ijamsc.2017.51001
1,855
Downloads
3,222
Views
Citations
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