Energy and Electronic Properties of Nanostructures Based on the CL-20 Framework with the Replacement of the Carbon Atoms by Silicon and Germanium: A Density Functional Theory Study by Margarita A. Gimaldinova, Mikhail M. Maslov, Konstantin P. Katin

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ON THE PERFORMANCES IN THE EXPLAINING OF CHEMICAL REACTIVITY OF FULLERENES OF ELECTRONIC STRUCTURE RULES by Savaş Kaya, Emre Biçer, Konstantin P. Katin, Ahmet Turan Acıdereli

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On the Impact of Substrate Uniform Mechanical Tension on the Graphene Electronic Structure by Konstantin P. Katin, Mikhail M. Maslov, Konstantin S. Krylov, Vadim D. Mur

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Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries by Alexander Y. Galashev, Ksenia A. Ivanichkina, Konstantin P. Katin, Mikhail M. Maslov

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Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs by Konstantin P. Katin, Alexey I. Kochaev, Savas Kaya, Fadoua El-Hajjaji, Mikhail M. Maslov

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Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study by Savaş Kaya, Farhan Siddique, Dilara Ozbakir Isin, Konstantin P. Katin, Vivek Asati, Avni Berisha

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Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations by Ege Gok, Naz Unal, Burcin Gungor, Gulderen Karakus, Savas Kaya, Pakize Canturk, Konstantin P. Katin

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<i>Ab initio</i> Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer by Konstantin S. Grishakov, Konstantin P. Katin, Alexey I. Kochaev, Savas Kaya, Margarita A. Gimaldinova, Mikhail M. Maslov

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Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal by Ekaterina S. Dolina, Pavel A. Kulyamin, Anastasiya A. Grekova, Alexey I. Kochaev, Mikhail M. Maslov, Konstantin P. Katin

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Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach by Manuel Algarra, Shehdeh Jodeh, Israa Aqel, Ghadir Hanbali, Smaail Radi, Said Tighadouini, Raed Alkowni, Juan Soto, Subhi Samhan, Savaş Kaya, Konstantin P. Katin

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A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H₂(Salen) Molecule and the [Ni(Salen)] Complex by Petr M. Korusenko, Olga V. Petrova, Anatoliy A. Vereshchagin, Konstantin P. Katin, Oleg V. Levin, Sergey V. Nekipelov, Danil V. Sivkov, Victor N. Sivkov, Alexander S. Vinogradov

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