Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and Lipophilicity of N₂ C₅ Side Chains on Their Anticancer Response ()

Howida A. Hashim, Mohamed Osman M. A. El-Fakii, Ahmed Elsadig M. Saeed

Abstract | References Full-Text HTML XML   Pub. Date: March 3, 2020

DOI: 10.4236/cc.2020.82003  44 Downloads  103 Views  Citations
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Erratum to “Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method” [Computational Chemistry 5 (2017) 113-128] ()

Kouadio Valery Bohoussou, Anoubilé Benié, Mamadou Guy-Richard Koné, Affi Baudelaire Kakou, Kafoumba Bamba, Nahossé Ziao

Abstract | References Full-Text HTML XML   Pub. Date: January 2, 2020

DOI: 10.4236/cc.2020.81002  65 Downloads  141 Views  Citations
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Mechanistic Study of Anticancer Activity of Some Known Aminopyrimidoisoquinolinequinones via QSAR Classification Methodology ()

Mohamed Osman Elfaki, Mukhtaar Qaaed S. Sultan, Inas Osman Khojali Mohammed

Abstract | References Full-Text HTML XML   Pub. Date: November 22, 2019

DOI: 10.4236/cc.2020.81001  112 Downloads  240 Views  Citations
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Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method ()

Fatogoma Diarrassouba, Mawa Koné, Kafoumba Bamba, Yafigui Traoré, Mamadou Guy-Richard Koné, Edja Florentin Assanvo

Abstract | References Full-Text HTML XML   Pub. Date: October 22, 2019

DOI: 10.4236/cc.2019.74009  104 Downloads  233 Views  Citations
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Computational Analysis of a Series of Chlorinated Chalcone Derivatives ()

Bradley O. Ashburn

Abstract | References Full-Text HTML XML   Pub. Date: October 16, 2019

DOI: 10.4236/cc.2019.74008  107 Downloads  261 Views  Citations
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Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study ()

Assoma Amon Benjamine, Bede Affoué Lucie, Yapo Kicho Denis, Bamba El Hadji Sawaliho

Abstract | References Full-Text HTML XML   Pub. Date: September 30, 2019

DOI: 10.4236/cc.2019.74007  213 Downloads  485 Views  Citations
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Enumeration of Stereoisomers of Chiral and Achiral Derivatives of Monocyclic Cycloalkanes Having Heteromorphous Alkyl Substituents with Distinct Length k ()

Alphonse Emadak, Ibrahim Mbouombouo Ndassa, Beauregard Thomas Makon, Issofa Patouossa, Robert Martin Nemba

Abstract | References Full-Text HTML XML   Pub. Date: July 31, 2019

DOI: 10.4236/cc.2019.73006  166 Downloads  289 Views  Citations
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Quantum Mechanical Studies on the Mode of Hydrogen Bonding, Stability and Molecular Conformations of Phenol-Water Complexes ()

Mrinal Jyoti Bezbaruah, Shruti Sharma, Benzir Ahmed, Bipul Bezbaruah

Abstract | References Full-Text HTML XML   Pub. Date: July 4, 2019

DOI: 10.4236/cc.2019.73005  255 Downloads  557 Views  Citations
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Computation of Structure Activity and Design of Chalcone Derivatives ()

Yan Jiang, Qi Yang, Shuping Zhang

Abstract | References Full-Text HTML XML   Pub. Date: April 24, 2019

DOI: 10.4236/cc.2019.72004  269 Downloads  517 Views  Citations
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Photofading of Derivatives of Paraben (PHB) by AM1 and PM3 Methods: A Theoretical Study ()

Krzysztof Wojciechowski, Lucjan Szuster

Abstract | References Full-Text HTML XML   Pub. Date: April 23, 2019

DOI: 10.4236/cc.2019.72003  173 Downloads  317 Views  Citations
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Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement ()

Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura

Abstract | References Full-Text HTML XML   Pub. Date: December 28, 2018

DOI: 10.4236/cc.2019.71002  426 Downloads  689 Views  Citations
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Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity ()

Vázquez-Valadez Víctor Hugo, Hernández-S. Manuel Alejandro, Velázquez-S. Ana María, Rosales-H. María, Leyva-R. Marco Antonio, Prado-O. María Guadalupe, Muñoz-G. Marco Antonio, Alba-H. Fernando, Abrego Víctor, Cruz-A. Diego, Ángeles Enrique

Abstract | References Full-Text HTML XML   Pub. Date: December 21, 2018

DOI: 10.4236/cc.2019.71001  304 Downloads  511 Views  Citations
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Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application ()

Nyanda Madili, Alexander Pogrebnoi, Tatiana Pogrebnaya

Abstract | References Full-Text HTML XML   Pub. Date: October 31, 2018

DOI: 10.4236/cc.2018.64007  380 Downloads  667 Views  Citations
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Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations ()

Ibrahim Ali, Shruti Sharma, Bipul Bezbaruah

Abstract | References Full-Text HTML XML   Pub. Date: October 20, 2018

DOI: 10.4236/cc.2018.64006  499 Downloads  750 Views  Citations
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Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives ()

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

Abstract | References Full-Text HTML XML   Pub. Date: July 25, 2018

DOI: 10.4236/cc.2018.63005  469 Downloads  1,004 Views  Citations
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Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT ()

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Abstract | References Full-Text HTML XML   Pub. Date: July 23, 2018

DOI: 10.4236/cc.2018.63004  398 Downloads  735 Views  Citations
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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 ()

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

Abstract | References Full-Text HTML XML   Pub. Date: July 4, 2018

DOI: 10.4236/cc.2018.63003  389 Downloads  703 Views  Citations
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Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes ()

Shruti Sharma, Mrinal J Bezbaruah, Ibrahim Ali, Mahasweta Choudhury, Bipul Bezbaruah

Abstract | References Full-Text HTML XML   Pub. Date: April 30, 2018

DOI: 10.4236/cc.2018.62002  405 Downloads  885 Views  Citations
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Quantum Chemical Studies of Some Hydrazone Derivatives ()

Mahougbe T. A. Kpota Houngue, Maurice N’bouke, Bardieu Atchade, Rodrigue Chabi Doco, Urbain A. Kuevi, Gaston A. Kpotin, Salomé D. S. Kpoviessi, Yacole G. S. Atohoun, Michael Badawi, Jean-Baptiste Mensah

Abstract | References Full-Text HTML XML   Pub. Date: February 28, 2018

DOI: 10.4236/cc.2018.61001  500 Downloads  907 Views  Citations
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First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube ()

Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li

Abstract | References Full-Text HTML XML   Pub. Date: October 27, 2017

DOI: 10.4236/cc.2017.54013  564 Downloads  1,060 Views  Citations
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