Hydrogen Bonds Sites of Amylose or Amylopectin from Starch at the ONION Level (B3LYP/6-311++G [d, p]: AM1) ()

Ablé Anoh Valentin, N’Guessan Boka Robert, Bamba El Hadji Sawaliho

Computational Chemistry Vol.9 No.1,  January 25, 2021

DOI: 10.4236/cc.2021.91005  76 Downloads  206 Views  Citations
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Theoretical Studies of Photodynamic Therapy Properties of Azopyridine δ-OsCl₂(Azpy)₂ Complex as a Photosensitizer by a TDDFT Method ()

Wawohinlin Patrice Ouattara, Kafoumba Bamba, Affi Sopi Thomas, Fatogoma Diarrassouba, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N'guessan, Mamadou Guy Richard Kone, Charles Guillaume Kodjo, Nahossé Ziao

Computational Chemistry Vol.9 No.1,  January 22, 2021

DOI: 10.4236/cc.2021.91004  52 Downloads  117 Views  Citations
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Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies ()

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1,  January 5, 2021

DOI: 10.4236/cc.2021.91003  75 Downloads  169 Views  Citations
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Computational Stimulation and Experimental Study on Corrosion Inhibition Qualities of Emilia sonchifolia Leaf Extract for Copper (CU131729) in Hydrochloric Acid ()

Raphael S. Oguike, Omolara Oni, Aisha U. Barambu, Davoud Balarak, Toma Buba, Chioma U. Okeke, Lawrence S. Momoh, Shakede Onimisi, Williams J. Nwada

Computational Chemistry Vol.9 No.1,  December 7, 2020

DOI: 10.4236/cc.2021.91002  74 Downloads  226 Views  Citations
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DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series ()

Bibata Konate, Sopi Thomas Affi, Nahossé Ziao

Computational Chemistry Vol.9 No.1,  December 4, 2020

DOI: 10.4236/cc.2021.91001  77 Downloads  197 Views  Citations
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Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations ()

Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li

Computational Chemistry Vol.8 No.4,  October 30, 2020

DOI: 10.4236/cc.2020.84005  84 Downloads  218 Views  Citations
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In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy ()

Alireza Heidari

Computational Chemistry Vol.8 No.3,  July 14, 2020

DOI: 10.4236/cc.2020.83004  269 Downloads  474 Views  Citations
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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

Computational Chemistry Vol.8 No.2,  March 3, 2020

DOI: 10.4236/cc.2020.82003  183 Downloads  363 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

Computational Chemistry Vol.8 No.1,  January 2, 2020

DOI: 10.4236/cc.2020.81002  240 Downloads  401 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

Computational Chemistry Vol.8 No.1,  November 22, 2019

DOI: 10.4236/cc.2020.81001  252 Downloads  473 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

Computational Chemistry Vol.7 No.4,  October 22, 2019

DOI: 10.4236/cc.2019.74009  250 Downloads  501 Views  Citations
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Computational Analysis of a Series of Chlorinated Chalcone Derivatives ()

Bradley O. Ashburn

Computational Chemistry Vol.7 No.4,  October 16, 2019

DOI: 10.4236/cc.2019.74008  271 Downloads  590 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

Computational Chemistry Vol.7 No.4,  September 30, 2019

DOI: 10.4236/cc.2019.74007  397 Downloads  776 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

Computational Chemistry Vol.7 No.3,  July 31, 2019

DOI: 10.4236/cc.2019.73006  291 Downloads  454 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

Computational Chemistry Vol.7 No.3,  July 4, 2019

DOI: 10.4236/cc.2019.73005  453 Downloads  761 Views  Citations
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Computation of Structure Activity and Design of Chalcone Derivatives ()

Yan Jiang, Qi Yang, Shuping Zhang

Computational Chemistry Vol.7 No.2,  April 24, 2019

DOI: 10.4236/cc.2019.72004  517 Downloads  784 Views  Citations
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Photofading of Derivatives of Paraben (PHB) by AM1 and PM3 Methods: A Theoretical Study ()

Krzysztof Wojciechowski, Lucjan Szuster

Computational Chemistry Vol.7 No.2,  April 23, 2019

DOI: 10.4236/cc.2019.72003  344 Downloads  537 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

Computational Chemistry Vol.7 No.1,  December 28, 2018

DOI: 10.4236/cc.2019.71002  665 Downloads  1,006 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

Computational Chemistry Vol.7 No.1,  December 21, 2018

DOI: 10.4236/cc.2019.71001  487 Downloads  798 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

Computational Chemistry Vol.6 No.4,  October 31, 2018

DOI: 10.4236/cc.2018.64007  535 Downloads  887 Views  Citations
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