NBO - Articles - Scientific Research Publishing

Visible photoluminescence of polyoxoniobates in aqueous solution and their high electrocatalytic activities for water oxidation (Articles)

Yichen Ye, Congcong Chen, Hui Feng, Jin Zhou, Juanjuan Ma, Jianrong Chen, Junhua Yuan, Lichun Kong, Zhaosheng Qian

Open Journal of Inorganic Chemistry Vol.3 No.3, June 25, 2013

DOI: 10.4236/ojic.2013.33009 4,701 Downloads 9,118 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1, October 29, 2013

DOI: 10.4236/cc.2013.11001 6,299 Downloads 16,893 Views Citations
Catechin and Epicatechin. What’s the More Reactive? (Articles)

Essoh Akpa Eugène, N’guessan Boka Robert, Adenidji Ganiyou, Yapo Kicho Denis, Adjou Ané, Bamba El Hadji Sawaliho

Computational Chemistry Vol.10 No.2, March 11, 2022

DOI: 10.4236/cc.2022.102003 670 Downloads 4,233 Views Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses (Articles)

Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre

Computational Chemistry Vol.3 No.3, October 28, 2015

DOI: 10.4236/cc.2015.33005 4,562 Downloads 7,406 Views Citations
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method (Articles)

N’Guessan Kouakou Nobel, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao

Computational Chemistry Vol.5 No.1, January 19, 2017

DOI: 10.4236/cc.2017.51005 3,401 Downloads 7,065 Views Citations
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study (Articles)

Yeddu Sushma Priya, Kokkiripati Ramachandra Rao, Pallavajhula Venkata Chalapathi, Adamilli Veeraiah

Journal of Modern Physics Vol.9 No.4, March 30, 2018

DOI: 10.4236/jmp.2018.94049 1,182 Downloads 3,059 Views Citations
This article belongs to the Special Issue on Advances in Density Functional Theory
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl₂(4,6-Dimethyl-Phenylazopyridine)₂ as Potential Cancer Drugs: DFT and TD-DFT Investigations (Articles)

Nobel Kouakou N’Guessan, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao

Computational Chemistry Vol.6 No.3, July 4, 2018

DOI: 10.4236/cc.2018.63003 1,083 Downloads 3,083 Views Citations
NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H₂O 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 285 Downloads 1,316 Views Citations
Computational Study of the Alkylation Reaction of the Nitrogen Mustard Mechlorethamine Using NBO Model and the QTAIM Theory (Articles)

Michell O. Almeida, Sérgio Henrique D. M. Faria

Open Journal of Physical Chemistry Vol.3 No.4, October 25, 2013

DOI: 10.4236/ojpc.2013.34016 4,742 Downloads 8,685 Views Citations
Theoretical and Electrochemical Characterization of δ-RuCl₂(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 4,534 Downloads 5,806 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 518 Downloads 1,930 Views Citations
Quantum Mechanical Calculations of High-T_c Fe-Superconductors (Articles)

Ronald Columbié-Leyva, Ulises Miranda, Alberto López-Vivas, Jacques Soullard, Ilya G. Kaplan

Journal of Quantum Information Science Vol.11 No.2, June 25, 2021

DOI: 10.4236/jqis.2021.112007 685 Downloads 2,551 Views Citations

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