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Original research in which computation is the primary instrument, spanning method development and applied prediction across the chemical sciences.
Yan Jiang, Qi Yang, Shuping Zhang
Based on the antitumor activity of chalcone derivatives and their structure, the structure-activity relationship of chalcone derivatives was analyzed by CoMFA (comparative molecular field analysis) method and then the 3D-QSAR (the three dimensional quantitati…
Krzysztof Wojciechowski, Lucjan Szuster
Calculations of chemical structures and photofading of parabens (PHB—4 hydroxybenzoic acid), which are p-hydroxybenzoic acid alkyl esters were performed. These compounds are used as preservatives for the substances used in cosmetics. The reactivity of these d…
Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura
Herein is the first reported conceptual density functional theory (DFT) investigation of the purine alkaloid theacrine and the comparison of quantum chemical properties to the closely related stimulant caffeine. DFT global chemical reactivity descriptors (che…
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
Carbamates are molecules that have different types of biological activities and provide a particular chemical control against ticks. The new structures of the proposed compounds were optimized and synthetized respectively, through a molecular model using the…
Nyanda Madili, Alexander Pogrebnoi, Tatiana Pogrebnaya
The dye sensitized solar cells (DSSCs) have been extensively studied due to their low production cost and simple fabrication process. Dye co-sensitization broadens the absorption spectrum of the sensitizer; thus enhances light harvesting efficiency; and contr…
Ibrahim Ali, Shruti Sharma, Bipul Bezbaruah
Aromatic systems like phenol, diphenol, cyano benzene, chloro benzene, aniline etc shows effective π-π stacking interactions, long range van der Waals forces; ion-π interactions etc. and these forces of interactions play an crucial role in the stability of st…
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
A theoretical study of the reactivity of quinoline-4-one derivatives is undertaken in order to understand the involved mechanisms. The calculations were carried out in gas phase and in N, N-Dimethylformamide (DMF) solution. The Density Functional Theory (DFT)…
Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang
Pyrrolidine-2,5-dione and maleimide are important scaffolds of many organic substances, and their derivatives are now attracting more and more interests from researchers in organic synthesis, medicinal chemistry, and drug development. Tosyloxy (-OTs) group is…
Nobel Kouakou N’Guessan, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao
Ground state geometries, natural bond orbital (NBO), analysis of frontier molecular orbitals (FMOs), analysis and spectral (RMN and UV-Visible) properties of five azopyridine ruthenium (II) complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl2(Dazpy)2 have been…
Shruti Sharma, Mrinal J Bezbaruah, Ibrahim Ali, Mahasweta Choudhury, Bipul Bezbaruah
Non covalent interactions are quite common in all kinds of π-systems, such as π-π interactions, long range/short range van der waal force of interactions, ion-π interactions etc. Ab initio calculations are well established and account well for the experimenta…
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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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