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Original research in which computation is the primary instrument, spanning method development and applied prediction across the chemical sciences.
Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li
Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,…
Alireza Heidari
Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 and Figure 2). It is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir (lopinavir/ritonavir). In the current research, the stimulated ATR…
Howida A. Hashim, Mohamed Osman M. A. El-Fakii, Ahmed Elsadig M. Saeed
QSAR methodology was used to assess the effects of lipophilicity (logP), molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in vitro anticancer activity expressed as the negative logarithm of…
Kouadio Valery Bohoussou, Anoubilé Benié, Mamadou Guy-Richard Koné, Affi Baudelaire Kakou, Kafoumba Bamba, Nahossé Ziao
The original online version of this article (Kouadio Valery Bohoussou1, Anoubilé Benié2, Mamadou Guy-Richard Koné1, Affi Baudelaire Kakou2, Kafoumba Bamba1, Nahossé Ziao1) Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2,…
Mohamed Osman Elfaki, Mukhtaar Qaaed S. Sultan, Inas Osman Khojali Mohammed
The impact of lipophilicity as represented by the logarithm of octanol/water partition coefficient (logP), the combined steric/polarizability effect as represented by molar refractivity (MR) and bulk as represented by molar volume (MV) on the biological activ…
Fatogoma Diarrassouba, Mawa Koné, Kafoumba Bamba, Yafigui Traoré, Mamadou Guy-Richard Koné, Edja Florentin Assanvo
In this work, which consisted to develop a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential, we were particularly interested in a series of forty molecules. These molecules have constituted our database. He…
Bradley O. Ashburn
A systematic conceptual density functional theory (DFT) analysis was performed on a series of chlorinated chalcones to study the effect of electron distribution on antimicrobial activity. In our previous work, a series of 16 chlorinated chalcones were synthes…
Assoma Amon Benjamine, Bede Affoué Lucie, Yapo Kicho Denis, Bamba El Hadji Sawaliho
This work is a contribution of theoretical chemistry to the classification of some non-steroidal anti-inflammatory drugs (NSAIDs). Indeed, research on the efficacy of NSAIDs has shown that no NSAID is recognized as the most efficient anti-inflammatory drug. W…
Alphonse Emadak, Ibrahim Mbouombouo Ndassa, Beauregard Thomas Makon, Issofa Patouossa, Robert Martin Nemba
A combinatorial method based on the determination of the averaged weight of permutations controlling the chirality/achirality fittingness of 2n substitution sites of the monocyclic cycloalkane allows to obtain generalized functional equations for direct enume…
Mrinal Jyoti Bezbaruah, Shruti Sharma, Benzir Ahmed, Bipul Bezbaruah
It is experimentally well established that the phenolic systems such as phenol and diphenols undergo strong hydrogen bonding interaction with water molecule. But, the possible mode hydrogen bonding in phenol-water systems may be of different types. Although,…
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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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