Quantum Chemical Descriptors - Articles - Scientific Research Publishing

DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors (Articles)

Anil Kumar Soni, Pratibha Singh, Vishnu Kumar Sahu

Advances in Biological Chemistry Vol.10 No.1，February 6, 2020

DOI: 10.4236/abc.2020.101001 657 Downloads 1,621 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 1,999 Downloads 3,472 Views Citations
Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone (Articles)

Ouattara Mahama, Koné Aboudramane, Koné Soleymane, Collet Sylvain, Diomandé Sekou, Sissouma Drissa

Open Journal of Medicinal Chemistry Vol.10 No.3，August 17, 2020

DOI: 10.4236/ojmc.2020.103006 644 Downloads 2,073 Views Citations
Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity (Articles)

Mukhtaar Qaaed S. Sultan, Mohamed Osman El-Faki, Inas Osman Khojali Mohammed

Computational Chemistry Vol.11 No.1，January 20, 2023

DOI: 10.4236/cc.2023.111002 128 Downloads 631 Views Citations
Modeling of the Chemico-Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors (Articles)

Sandip K. Rajak, Nazmul Islam, Dulal C. Ghosh

Journal of Quantum Information Science Vol.1 No.2，September 30, 2011

DOI: 10.4236/jqis.2011.12012 5,223 Downloads 10,530 Views Citations
Nematocidal Activities of Protonated Benzimidazolyl Chalcone Using Quantitative Structure-Activity Relationship (Articles)

Kone Mamadou Guy-Richard, Dembele Georges Stéphane, Ouattara Bafétigué, Karamanis Panaghiotis, Ziao Nahossé

Computational Molecular Bioscience Vol.15 No.1，March 4, 2025

DOI: 10.4236/cmb.2025.151001 31 Downloads 155 Views Citations
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 4,004 Downloads 9,972 Views Citations
Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry (Articles)

Wacothon Karime Coulibaly, Jean Stéphane N’dri, Mamadou Guy-Richard Koné, Camille Déliko Dago, Christelle N’ta Ambeu, Jean-Pierre Bazureau, Nahossé Ziao

Computational Molecular Bioscience Vol.9 No.3，August 9, 2019

DOI: 10.4236/cmb.2019.93005 1,024 Downloads 2,299 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 4,648 Downloads 8,815 Views Citations
Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisinin (Articles)

Cleydson B. R. dos Santos, Cleison C. Lobato, Josinete B. Vieira, Davi S. B. Brasil, Alaan U. Brito, Williams J. C. Macêdo, José Carlos T. Carvalho, José C. Pinheiro

Computational Molecular Bioscience Vol.3 No.3，September 16, 2013

DOI: 10.4236/cmb.2013.33009 6,438 Downloads 13,969 Views Citations
Interaction of Molecules of Phosphorus-Containing Inorganic Additives with Iron Surface: Quantum-Chemical Analysis and Tribotechnical Testing (Articles)

Yuri F. Migal, Vladimir I. Kolesnikov, Maria A. Savenkova, Daria N. Solodovnikova

Advances in Materials Physics and Chemistry Vol.3 No.6，October 17, 2013

DOI: 10.4236/ampc.2013.36038 3,357 Downloads 5,433 Views Citations
Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR (Review)

Cleydson B. R. Santos, Cleison C. Lobato, Francinaldo S. Braga, Sílvia S. S. Morais, Cesar F. Santos, Caio P. Fernandes, Davi S. B. Brasil, Lorane I. S. Hage-Melim, Williams J. C. Macêdo, José C. T. Carvalho

Computational Molecular Bioscience Vol.4 No.1，March 14, 2014

DOI: 10.4236/cmb.2014.41001 9,180 Downloads 20,951 Views Citations
The Genesis of the Quantum Theory of the Chemical Bond (Articles)

Salvatore Esposito, Adele Naddeo

Advances in Historical Studies Vol.3 No.5，December 23, 2014

DOI: 10.4236/ahs.2014.35020 5,498 Downloads 8,202 Views Citations
Synthesis and Evaluation of 4-Hydroxy Quinolinone Derivatives as Antioxidants of Lubricating Grease (Articles)

Modather F. Hussein, Mostafa A. Ismail, Refaat A. El-Adly

International Journal of Organic Chemistry Vol.6 No.4，December 5, 2016

DOI: 10.4236/ijoc.2016.64021 2,007 Downloads 3,931 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 514 Downloads 1,303 Views Citations
Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives (Articles)

Affoué Lucie Bédé, Amon Benjamine Assoma, Kicho Denis Yapo, Mamadou Guy-Richard Koné, Soleymane Koné, Mawa Koné, Boka Robert N’Guessan, El-Hadji Sawaliho Bamba

Computational Chemistry Vol.6 No.3，July 25, 2018

DOI: 10.4236/cc.2018.63005 1,462 Downloads 3,934 Views Citations
Quantum Mechanics as a Reactive Probabilistic System (Articles)

Germano Resconi, Santanu Kumar Patro, Srecko Sorli Amrit

Journal of Applied Mathematics and Physics Vol.7 No.3，March 28, 2019

DOI: 10.4236/jamp.2019.73048 779 Downloads 1,553 Views Citations
Genetic Divergence in Mango and Obtaining Minimum Efficient Descriptors (Articles)

Sandra da Costa Preisigke, Adryellison Lemes de Campos, Nadsley Seraglio Souza, Leonarda Grillo Neves, Marco Antonio Aparecido Barelli, Petterson Baptista da Luz, Kelly Lana Araújo, Severino de Paiva Sobrinho

American Journal of Plant Sciences Vol.4 No.12，December 4, 2013

DOI: 10.4236/ajps.2013.412287 4,284 Downloads 5,902 Views Citations
On the SDD and ISDD Indices (Articles)

José Luis Palacios

Open Journal of Applied Sciences Vol.14 No.2，February 29, 2024

DOI: 10.4236/ojapps.2024.142033 104 Downloads 678 Views Citations
Structure Analysis for Hydrate Models of Ethyleneimine Oligomer by Quantum Chemical Calculation (Articles)

Minoru Kobayashi, Hisaya Sato

Pharmacology & Pharmacy Vol.1 No.2，November 5, 2010

DOI: 10.4236/pp.2010.12009 6,215 Downloads 10,524 Views Citations

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