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Original research in which computation is the primary instrument, spanning method development and applied prediction across the chemical sciences.
Magda M. S. Saleh, Elham Y. Hashem, Najat O. A. Al- Salahi
Two new sensitive spectrophotometric methods are reported for determination of tartrazine (Tz) (E102) in some commercial food samples. The first method involves two coupled reactions, the reduction of Cu(II) to Cu(I) by the analyte in acetate buffer medium (p…
Anwar El- Shahawy, Hana Gashlan, Safaa Qusti, Ghada Ezzat, Hossam Emara
From our DFT calculations of Ibuprofen drug (IBF) and other related molecules such as 2-Phenylpropanoic acid (2-PPA) and 3-Phenylpropanoic acid (3-PPA), it has been found that the ionization potential energies of their anions are decreased strongly, with resp…
S. Dheivamalar, L. Sugi, K. Ambigai
In recent years, many studies have been done on the structure of fullerene as medicine nano carrier compounds. On this basis, Quantum mechanical calculations have been done and the effect of the nicotine compound in structure of Nanofullerene C12 was studied.…
Masoud Karimi
This study aimed at investigating factors affecting the stability as well as structural properties of different Oxadiasole and Thiadiasole isomers based on theoretical level B3LYP/6-311+G**, Nuclear Magnetic Resonance (NMR), and Nucleus-independent Chemical S…
Kafoumba Bamba, Ouattara Wawohinlin Patrice, N’Guessan Kouakou Nobel, Nahossé Ziao
Structure Activity-Relationships (SARs) of the five possible isomers of RuCl2(Azpy)2 were predicted thanks to DFT method. Azpy stands for 2-phenylazopyridine and the structure of the isomers α-RuCl2(Azpy)2, β-RuCl2(Azpy)2, γ-RuCl2(Azpy)2, δ-RuCl2(Azpy)2 and ε…
Hemal M. Soni, Popatbhai K. Patel, Mahesh T. Chhabria, Dharmraj N. Rana, Bhushan M. Mahajan, Pathik S. Brahmkshatriya
A series of pyrazoline-based new heterocycles have recently been synthesized from our group where some of the compounds display potent anti-tubercular activity against Mycobacterium tuberculosis H37Rv. In order to further explore the potency of the compounds,…
Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre
Ground state geometries, spectral (IR and UV-Vis) properties, analysis of frontier molecular orbitals (FMOs), natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) surfaces of three transition metal complexes [Cu(AOYP)2(OH2)2] (A), […
K. V. Simon, A. V. Tulub
Multiconfiguration quantum chemical calculation of geometry and electron properties of Fe2Si18 cluster indicates on the predictable change of spin states as a function of the excitation energy beginning from ground state with the total spin S = 4. The charges…
Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron
Extending the potential interest in new drugs resulting from the association of biologically important molecules in stable complexes, the present study shows that this concept previously implemented in the case of two components could be a meaningful and prom…
Eve G. Zoebisch
The dielectric constant in Coulomb’s Law, D, can quantify an empirical reduction of force. It can also quantify a reduction of electrostatic field as seen in classical electrostatic theory where the induced charge layer is assumed to be infinitely thin. The t…
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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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