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Showing results 1 to 20 of 102  next >
Issue DateTitleAuthor(s)
2023Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation DopingGalashev, A. Y.; Vorob’ev, A. S.
2022Ab Initio Study of the Mechanism of Proton Migration in Perovskite LaScO3Galashev, A. Y.; Pavlov, D. S.; Zaikov, Y. P.; Rakhmanova, O. R.
2020Adsorption transition of a grafted ferromagnetic filament controlled by external magnetic fieldsSánchez, P. A.; Novak, E. V.; Pyanzina, E. S.; Kantorovich, S. S.; Cerdà, J. J.; Sintes, T.
2023Antiviral Potential of Antillogorgia americana and elisabethae Natural Products against nsp16–nsp10 Complex, nsp13, and nsp14 Proteins of SARS-CoV-2: An In Silico InvestigationPokharkar, O.; Lakshmanan, H.; Zyryanov, G. V.; Tsurkan, M. V.
2019Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: Overall comparison of tri- And tetra-layer systemsSánchez, P. A.; Vögele, M.; Smiatek, J.; Qiao, B.; Sega, M.; Holm, C.
2023Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidificationKavousi, S.; Ankudinov, V.; Galenko, P. K.; Asle, Zaeem, M.
2022azTotMD 2.0: Molecular Dynamics with the Radiative Thermostat and Temperature-Dependent Force Field (CUDA Version)Raskovalov, A.; Surkov, P.
2022Behaviour of a Magnetic Nanogel in a Shear FlowNovikau, I. S.; Novak, E. V.; Pyanzina, E. S.; Kantorovich, S. S.
2022Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulationsSingh, R.; Bhardwaj, V. K.; Das, P.; Bhattacherjee, D.; Zyryanov, G. V.; Purohit, R.
2020Characterisation of the magnetic response of nanoscale magnetic filaments in applied fieldsMostarac, D.; Sánchez, P. A.; Kantorovich, S.
2014Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutionsSega, M.; Kantorovich, S. S.; Holm, C.; Arnold, A.
2023Computational Modeling of Doped 2D Anode Materials for Lithium-Ion BatteriesGalashev, A.
2019Computational study of lithium intercalation in silicene channels on a carbon substrate after nuclear transmutation dopingGalashev, A.; Ivanichkina, K.; Katin, K.; Maslov, M.
2019Computer study of the structure and thermal stability of a monolayer mos2 film on a diamond substrateGalashev, A. Y.; Ivanichkina, K. A.
2023Conjugates of Tacrine and Salicylic Acid Derivatives as New Promising Multitarget Agents for Alzheimer’s DiseaseMakhaeva, G. F.; Kovaleva, N. V.; Rudakova, E. V.; Boltneva, N. P.; Grishchenko, M. V.; Lushchekina, S. V.; Astakhova, T. Y.; Serebryakova, O. G.; Timokhina, E. N.; Zhilina, E. F.; Shchegolkov, E. V.; Ulitko, M. V.; Radchenko, E. V.; Palyulin, V. A.; Burgart, Y. V.; Saloutin, V. I.; Bachurin, S. O.; Richardson, R. J.
2016Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structureRyltsev, R. E.; Klumov, B. A.; Chtchelkatchev, N. M.; Shunyaev, K. Y.
2023Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 ProteinsPanova, E. V.; Voronina, J. K.; Safin, D. A.
2022Deep Machine Learning Potentials for Multicomponent Metallic Melts: Development, Predictability and Compositional TransferabilityRyltsev, R. E.; Chtchelkatchev, N. M.
2019Deformation behaviour of aluminium nanocrystals under shock-wave loadingVlasova, A. M.
2023Derivatives of 9-phosphorylated acridine as butyrylcholinesterase inhibitors with antioxidant activity and the ability to inhibit β-amyloid self-aggregation: potential therapeutic agents for Alzheimer’s diseaseMakhaeva, G. F.; Kovaleva, N. V.; Rudakova, E. V.; Boltneva, N. P.; Lushchekina, S. V.; Astakhova, T. Y.; Timokhina, E. N.; Serebryakova, O. G.; Shchepochkin, A. V.; Averkov, M. A.; Utepova, I. A.; Demina, N. S.; Radchenko, E. V.; Palyulin, V. A.; Fisenko, V. P.; Bachurin, S. O.; Chupakhin, O. N.; Charushin, V. N.; Richardson, R. J.