The ab initio potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases von Kayang, Kevin W, Volkov, Alexey N, Zhilyaev, Petr A, Sharipov, Felix

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Similarities and Differences between Na+ and K+ Distributions around DNA Obtained with Three Popular Water Models von Kolesnikov, Egor S, Gushchin, Ivan Yu, Zhilyaev, Petr A, Onufriev, Alexey V

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Why Na+ has higher propensity than K+ to condense DNA in a crowded environment von Kolesnikov, Egor S., Gushchin, Ivan Yu, Zhilyaev, Petr A., Onufriev, Alexey V.

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Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu–Cu, Ar–Ar, and Ar–Cu interactio... von Petrov, Vitaly A., Ranjbar, Omid A., Zhilyaev, Petr A., Volkov, Alexey N.

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Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” von Gerasimov, Igor S., Losev, Timofey V., Epifanov, Evgeny Yu, Rudenko, Irina, Bushmarinov, Ivan S., Ryabov, Alexander A., Zhilyaev, Petr A., Medvedev, Michael G.

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The potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases von Kayang, Kevin W, Volkov, Alexey N, Zhilyaev, Petr A, Sharipov, Felix

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Atomistic Modeling of Grain Boundary Migration in Nickel von Korneva, Mariia A., Starikov, Sergei V., Zhilyaev, Alexander P., Akhatov, Iskander S., Zhilyaev, Petr A.

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Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective von Korneva, Mariia, Zhilyaev, Petr

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Neural network interpolation of exchange-correlation functional von Ryabov, Alexander, Akhatov, Iskander, Zhilyaev, Petr

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Application of two-component neural network for exchange-correlation functional interpolation von Ryabov, Alexander, Akhatov, Iskander, Zhilyaev, Petr

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Liquid-gas phase transition of Ar inside graphene nanobubbles on the graphite substrate von Zhilyaev, Petr, Iakovlev, Evgeny, Akhatov, Iskander

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Universal shape of graphene nanobubbles on metallic substrate von Aslyamov, Timur, Zahra, Khadisha M, Zhilyaev, Petr, Walton, Alex S

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Ultrafast Polarization Switching in BaTiO3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study von Zhilyaev, Petr, Brekhov, Kirill, Mishina, Elena, Tantardini, Christian

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Emergent Intelligence in Smart Ecosystems: Conflicts Resolution by Reaching Consensus in Resource Management von Rzevski, George, Skobelev, Petr, Zhilyaev, Alexey

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Atomistic study of the solid state inside graphene nanobubbles von Iakovlev, Evgeny, Zhilyaev, Petr, Akhatov, Iskander

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Universal shape of graphene nanobubbles on metallic substrate von Aslyamov, Timur, Zahra, Khadisha M, Zhilyaev, Petr, Walton, Alex S

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Modeling of the phase transition inside graphene nanobubbles filled with ethane von Iakovlev, Evgeny, Zhilyaev, Petr, Akhatov, Iskander

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nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset von Khrabrov, Kuzma, Shenbin, Ilya, Ryabov, Alexander, Tsypin, Artem, Telepov, Alexander, Alekseev, Anton, Grishin, Alexander, Strashnov, Pavel, Zhilyaev, Petr, Nikolenko, Sergey, Kadurin, Artur

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Autonomous Digital Twin of Enterprise: Method and Toolset for Knowledge-Based Multi-Agent Adaptive Management of Tasks and Resources in Real Time von Galuzin, Vladimir, Galitskaya, Anastasia, Grachev, Sergey, Larukhin, Vladimir, Novichkov, Dmitry, Skobelev, Petr, Zhilyaev, Alexey

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Ultrafast Polarization Switching in BaTiO 3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study von Zhilyaev, Petr, Brekhov, Kirill, Mishina, Elena, Tantardini, Christian

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