Quantum Chemistry Calculations - Articles - Scientific Research Publishing

Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1H- 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 2,096 Downloads 3,757 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 4,124 Downloads 10,398 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 5,911 Downloads 10,363 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 4,555 Downloads 5,994 Views Citations
Photoionization Study of the 2s²2p² (¹D)ns(²D), 2s²2p² (¹D)nd(²P), 2s²2p² (¹D)nd(²S), 2s²2p² (¹S)nd²D, and 2s²2p³ (³P)np(²D) 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 340 Downloads 1,316 Views Citations
Modified Atomic Orbital Theory of the O⁺ Ion Originating from 2D⁰ and 4S⁰ 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 224 Downloads 1,104 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 1,447 Downloads 2,766 Views Citations
Experimental and Theoretical Investigations on Copper Corrosion Inhibition by Cefixime Drug in 1M HNO₃ 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 471 Downloads 2,028 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 5,567 Downloads 8,125 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 1,997 Downloads 5,045 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 1,957 Downloads 3,315 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 2,111 Downloads 3,959 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 673 Downloads 1,779 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 158 Downloads 1,204 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 403 Downloads 1,573 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 4,994 Downloads 9,435 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 5,378 Downloads 9,353 Views Citations
Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)₂Cl₂] (Articles)

Rumyana Yankova

Open Access Library Journal Vol.2 No.9, September 10, 2015

DOI: 10.4236/oalib.1101864 734 Downloads 1,538 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 2,337 Downloads 4,573 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

International Journal of Analytical Mass Spectrometry and Chromatography Vol.5 No.1, February 13, 2017

DOI: 10.4236/ijamsc.2017.51001 2,118 Downloads 3,796 Views Citations

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