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Original research in which computation is the primary instrument, spanning method development and applied prediction across the chemical sciences.
Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu
The demand and pursuit of chemical entities with UV filtration and antioxidant properties for enhanced photoprotection have been driven in recent times by acute exposure of humans to solar ultraviolet radiations. The structural, electronic, antioxidant and UV…
Jieyu He, Jiashu Liao, Junyan Qu
The fatty acid derivatives, prepared from renewable natural oils, can be used as highly promising and potential substitutes for petrochemicals. The study of process improvement and stereochemical mechanism for preparing these derivatives would be beneficial f…
Robert W. Smithwick
The purpose of this work was to develop a Screened Hydrogenic Model (SHM) to accurately calculate the electron energies for light atoms and ions with up to ten electrons for atomic numbers up to 18. The total energy of an atom or ion was calculated with effec…
Issofa Patouossa, Eric N. Njabon, Alphonse Emadak, Naomi Zshika
Electronic structure calculations have been carried out to study various closely related isomers with propane backbone which form part of our quantum chemical approach to inter and intra-molecular kinetics. The usefulness of UCA-FUKUI developed by Jesús Sánch…
Bamba Kafoumba, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N’guessan, Ehouman Ahissan Donatien, Ziao Nahossé
Ruthenium complexes present two states of oxidation that are Ru(II) and Ru(III). Both are assumed to present cytotoxic activity at ground state. On the purpose of highlighting their differences, DFT, TD-DFT and NBO have been performed at both Wb97xd/Lanl2dz a…
Ablé Anoh Valentin, N’Guessan Boka Robert, Bamba El Hadji Sawaliho
The research aims to help reduce the enormous post-harvest losses of rice or bananas in Cote d’Ivoire. It focuses on the breakdown mechanism of their starch. This process contributes to their decay. This study wants to elucidate it; to do this, it analyzes th…
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
Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of…
Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli
The efficacy and mode of action of five chalcone-based imidazole derivatives as corrosion inhibitors of aluminium metal in gas-phase and acidic medium have been investigated herein via quantum chemical calculations. Dispersion-corrected DFT (DFT-D3) and time-…
Raphael S. Oguike, Omolara Oni, Aisha U. Barambu, Davoud Balarak, Toma Buba, Chioma U. Okeke, Lawrence S. Momoh, Shakede Onimisi, Williams J. Nwada
Copper corrosion inhibition by Emilia sonchifolia (ES) leaf extract has been studied in 2 M hydrochloric acid solution using electrochemical measurement, energy dispersive X-ray emission spectroscopy and surface examination techniques. Computational simulatio…
Bibata Konate, Sopi Thomas Affi, Nahossé Ziao
Quantum chemistry methods were performed in order to characterize the chemical reactivity on series of imidazo[1,2-a]pyridinyl-chalcone (IPC). In particular, the B3LYP/6-311G(d) theory level has been used to determine parameters which characterize the global…
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Computational Chemistry publishes original research in which computation is the primary instrument — electronic-structure theory, molecular simulation, cheminformatics, and machine learning applied to chemical problems. The journal covers both method development and application, and particularly welcomes work that makes its models, code, and datasets available for reuse. Every submission is assessed by at least two independent subject experts. All articles are open access under a CC BY 4.0 licence, with authors retaining copyright.
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