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

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

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Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ‑Phosphorus Carbide with Antisite Defects von Katin, Konstantin P., Maslov, Mikhail M., Nikitenko, Vladimir R., Kochaev, Alexey I., Kaya, Savas, Prezhdo, Oleg V.

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

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Moiré and non-twisted sp-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical propert... von Chernozatonskii, Leonid A., Katin, Konstantin P., Kochaev, Alexey I., Maslov, Mikhail M.

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Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ-Phosphorus Carbide with Antisite Defects von Katin, Konstantin P., Maslov, Mikhail M., Nikitenko, Vladimir R., Kochaev, Alexey I., Kaya, Savas, Prezhdo, Oleg V.

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Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption von Kalika, Elizaveta B., Katin, Konstantin P., Kochaev, Alexey I., Kaya, Savas, Elik, Mustafa, Maslov, Mikhail M.

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Moiré and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical proper... von Chernozatonskii, Leonid A., Katin, Konstantin P., Kochaev, Alexey I., Maslov, Mikhail M.

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Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study von Katin, Konstantin P., Kochaev, Alexey I., Bereznitskiy, Igor V., Kalika, Elizaveta B., Kaya, Savas, Flores-Moreno, Roberto, Maslov, Mikhail M.

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Probing of Neural Networks as a Bridge from Ab Initio Relevant Characteristics to Differential Scanning Calorimetry Measurements of High‐Energy Compounds von Bondarev, Nikolay V., Katin, Konstantin P., Merinov, Valeriy B., Kochaev, Alexey I., Kaya, Savas, Maslov, Mikhail M.

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Adsorption of 40 low molecular weight drugs on pristine and fluorinated C60 fullerenes: Ab initio, statistical and neural networks analysis von Kalika, Elizaveta B., Bondarev, Nikolay V., Katin, Konstantin P., Kochaev, Alexey I., Grekova, Anastasiya A., Kaya, Savas, Bauetdinov, Yusupbek A., Maslov, Mikhail M.

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physica status solidi (RRL) - Rapid Research Letters von Bondarev, Nikolay V, Katin, Konstantin P, Merinov, Valeriy B, Kochaev, Alexey I, Kaya, Savas, Maslov, Mikhail M

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Hypercubane covalent crystals: Insight from density functional theory von Maslov, Mikhail M., Kochaev, Alexey I., Gimaldinova, Margarita A., Grekova, Anastasiya A., Katin, Konstantin P.

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All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths von Katin, Konstantin P., Merinov, Valeriy B., Kochaev, Alexey I., Kaya, Savas, Maslov, Mikhail M.

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Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives von Katin, Konstantin P., Javan, Masoud B., Kochaev, Alexey I., Soltani, Alireza, Maslov, Mikhail M.

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Diamanes from novel graphene allotropes: Computational study on structures, stabilities and properties von Katin, Konstantin P., Podlivaev, Alexey I., Kochaev, Alexei I., Kulyamin, Pavel A., Bauetdinov, Yusupbek, Grekova, Anastasiya A., Bereznitskiy, Igor V., Maslov, Mikhail M.

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All-nitrogen cages and molecular crystals: Topological rules, stability, and pyrolysis paths von Katin, Konstantin, Merinov, Valeriy, Kochaev, Alexey, Kaya, Savas, Maslov, Mikhail

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All-nitrogen cages and molecular crystals: Topological rules, stability, and pyrolysis paths von Katin, Konstantin, Merinov, Valeriy, Kochaev, Alexey, Kaya, Savas, Maslov, Mikhail

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