Избранные публикации

2021 год

  • N. Kondratyuk, V. Nikolskiy, D. Pavlov, V. Stegailov (2021). “GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP” // The International Journal of High Performance Computing Applications, 10943420211008288.
  • V. Negodin, Y. Polyachenko, D. Fleita, V. Pisarev, G. Norman. “Kinetic singularities at transition points from equilibrium to metastable states of the Lennard-Jones particle system” Journal of Molecular Liquids. 322 (2021) 114954
  • SA Uporov, RE Ryltsev, SK Estemirova, EV Sterkhov, NM Chtchelkatchev, Stable high-entropy Laves phase,  Scripta Materialia 193, 108-111 (2021)
  • A. A. Katanin, Extracting Kondo temperature of strongly-correlated systems from the inverse local magnetic susceptibility, Nature Communications 12, 1433 (2021).
  • Orekhov M.A. Improving molecular dynamics calculation of diffusivity in liquids with theoretical models // Journal of Molecular Liquids. 322 (2021) 114554
  • Lavrinenko Ya.S., Levashov P.R., Minakov D.V., Morozov I.V., Valuev I.A. Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method // Physical Review E. 2021. V. 104. P. 045304.
  • Nikolay D. Kondratyuk, Vasily V. Pisarev. Predicting shear viscosity of 1,1-diphenylethane at high pressures by molecular dynamics methods // Fluid Phase Equilibria. 2021. V. 544–545. P. 113100.
  • Ivan Bakulin, Nikolay Kondratyuk, Alexander Lankin, Genri Norman. Properties of aqueous 1,4-dioxane solution via molecular dynamics // Journal of Chemical Physics. 2021. V. 155(15). P. 154501.
  • Nikita Orekhov, Nikolay Kondratyuk, Mikhail Logunov, Alexandra Timralieva, Vladimir Shilovskikh, Ekaterina V Skorb // Crystal Growth & Design. 2021. V. 21(4). P. 1984-1992.

2020 год

  • D.Iu. Fleita, G.E. Norman and V.V. Pisarev. “Collective behaviour of a glass-forming film of pure aluminium”. J. Phys.: Condens. Matter. Volume 32, Number 21, 214009 (2020)
  • Г.Э. Норман, Д.Ю. Флейта. Коллективные движения атомов в перегретом кристалле и переохлажденном расплаве простого металла // Письма в ЖЭТФ. том 111, вып. 4, с. 251 – 256. (2020).
  • Г.Э. Норман, И.М. Саитов. Полуметаллические состояния кристаллического молекулярного водорода при высоких давлениях. Письма в ЖЭТФ. том 111, вып. 3, с. 175 – 180. (2020).
  • E.M. Kirova, G.E. Norman, and V.V. Pisarev. Dynamics of changes in stress autocorrelation functions of aluminum melt during ultrafast cooling. // Computational Materials Science. V. 172, 109367 (2020).
  • А.В. Тимофеев, В.С. Николаев, В.П. Семенов, Неоднородность структурных и динамических характеристик пылевой плазмы в газовом разряде // ЖЭТФ, 157, 1, 180-188 (2020)
  • V.V. Ladygin, P.Yu. Korotaev, A.V. Yanilkin, A.V.Shapeev Lattice dynamics simulation using machine learning interatomic potentials // Computational Materials Science 172, 109333 (2020).
  • Semenok, D. V., Kruglov, I. A., Savkin, I. A., Kvashnin, A. G., Oganov, A. R. On distribution of superconductivity in metal hydrides. Current Opinion in Solid State and Materials Science, 100808. (2020).
  • Pakhnova, M., Kruglov, I., Yanilkin, A., Oganov, A. The search for stable cocrystals of energetic materials using evolutionary algorithm USPEX. Physical Chemistry Chemical Physics. (2020).
  • ND Kondratyuk, VV Pisarev and JP Ewen, Probing the High-Pressure Viscosity of Hydrocarbon Mixtures using Molecular Dynamics Simulations, J. Chem. Phys., 153, 154502, 2020.
  • N Kondratyuk, D Lenev, V Pisarev, Transport coefficients of model lubricants up to 400 MPa from molecular dynamics, J. Chem. Phys., 152 (19), 191104, 2020.
  • Smirnov G. Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model // Phys. Rev. B. 2020. Vol. 102, № 18. P. 184110.
  • N Orekhov, G Ostroumova and V Stegailov. High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics //  Carbon 170, 606-620 (2020).
  • Panina I., Krylov N., Nolde D., Efremov R., Chugunov A. (2020). Environmental and dynamic effects explain how nisin captures membrane-bound lipid II. Sci. Rep. 10, 8821
  • E. G. C. P. van Loon, F. Krien, and A. A. Katanin, “Bethe-Salpeter Equation at the Critical End Point of the Mott Transition”,  Phys. Rev. Lett. 125, 136402 (2020)
  • N.L. Matsko. Formation of normal surface plasmon modes in small sodium nanoparticles.  Phys. Chem. Chem. Phys., 2020,22, 13285-13291.
  • Smirnov G. Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model // Phys. Rev. B. 2020. Vol. 102, № 18. P. 184110.
  • Nazarov V.U., Krasovskii E.E., Silkin V.M. (2020) Electron Energy-Loss and Photoelectron Spectroscopies of Surfaces and Two-Dimensional Crystals. In: Rocca M., Rahman T.S., Vattuone L. (eds) Springer Handbook of Surface Science. Springer Handbooks. Springer, Cham.
  • DA Salamatin, AV Tsvyashchenko, AV Salamatin, A Velichkov, et.al., Hyperfine field studies of the high-pressure phase of noncentrosymmetric superconductor RhGe (B20) doped with hafnium,  Journal of Alloys and Compounds 850, 156601 (2020)
  • DA Salamatin, N Martin, VA Sidorov, NM Chtchelkatchev, et.al., Dualism of the  electrons and its relation to high-temperature antiferromagnetism in the heavy-fermion compound, Physical Review B 101 (10), 100406 (2020)
  • Lubova K.I., Chugunov A.O., Volynsky P.E., Trofimov Yu.A., Korolkova Yu.V., Mosharova I.V., Kozlov S.A., Andreev Ya.A., Efremov R.G. Probing Temperature and Capsaicin-Induced Activation of TRPV1 Channel via Computationally Guided Point Mutations in its Pore and TRP domains. (2020). Int. J. Biological Macromolecules. V. 158, 1175-1183.
  • Filinov V. S., Larkin A. S., Levashov P. R. Uniform electron gas at finite temperature by fermionic-path-integral Monte Carlo simulations // Physical Review E. 2020. V.102. №.3. P.033203.
  • Smirnov G.S., Stegailov V. V. Formation free energies of point defects and thermal expansion of bcc U and Mo // J. Phys. Condens. Matter. 2019. Vol. 31, № 23. P. 235704.
  • Г.Э. Норман, В.В. Писарев, Д.Ю. Флейта. Особенность в точке перехода от равновесной к метастабильной фазе металлического расплава // Письма в ЖЭТФ. том 109, вып. 10, с. 689 – 693. (2019).
  • G.E. Norman and I.M. Saitov. “Plasma phase transition (by the fiftieth anniversary of the prediction)” // Contributions to Plasma Physics. Volume 59, Issue 6, e201800182 (2019).
  • V.S. Nikolaev, A. V.Timofeev Inhomogeneity of a harmonically confined Yukawa system // Physics of plasmas 2019. 26, 7, 073701 (2019)
  • V. Stegailov, E. Dlinnova, T. Ismagilov, M. Khalilov, N. Kondratyuk, D. Makagon, A. Semenov, A. Simonov, G. Smirnov, A. Timofeev. Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations // The International Journal of High Performance Computing Applications, 33(3). 507-521. 2019. 
  • В.С. Николаев, А.В. Тимофеев. Влияние параметров тлеющего разряда на среднее межчастичное расстояние в плазменно-пылевых структурах в диапазоне температур от криогенных до комнатной // ЖЭТФ, 155, 2, 356 (2019)
  • Meshkov, E. A., Novoselov, I. I., Shapeev, A. V., & Yanilkin, A. V. Sublattice formation in CoCrFeNi high-entropy alloy // Intermetallics, 112, 106542, (2019).
  • Kruglov, I. A., Yanilkin, A., Oganov, A. R., & Korotaev, P. Phase diagram of uranium from ab initio calculations and machine learning. // Physical Review B, 100(17), 174104, (2019). 
  • Rokhmanenkov, A., Yanilkin A. Simulation of hydrogen thermal desorption and stability titanium hydrides TiHx // International Journal of Hydrogen Energy, 44(55), 29132-29139 (2019). 
  • Pavel Korotaev, Ivan Novoselov,  Aleksey Yanilkin and Alexander Shapeev, Accessing thermal conductivity of complex compounds by machine learning interatomic potentials // Physical Review B 100, 144308 (2019).
  • Novoselov, I.I., Yanilkin A.V., Shapeev A.V., Podryabinkin E.V. Moment tensor potentials as a promising tool to study diffusion processes Computational Materials Science, 15 (164), 46, (2019).
  • Pisarev V., Mistry S. Volume-based mixing rules for viscosities of methane + n-butane liquid mixtures // Fluid Phase Equilibria. Vol. 484. P. 98-105. 2019.
  • Кирова Е. М., Норман Г. Э., Писарев В. В. Моделирование стеклования тонкого слоя расплава алюминия при сверхбыстром охлаждении в изобарических условиях // Письма в Журнал экспериментальной и теоретической физики. Т. 110. № 5. С. 343-347. 2019.
  • V. Pisarev and N. Kondratyuk. Prediction of viscosity-density dependence of liquid methane+ n-butane+ n-pentane mixtures using the molecular dynamics method and empirical correlations. Fluid Phase Equilib.  501. 112273. 2019. 
  • N.D. Kondratyuk and V.V. Pisarev. Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using compass force field. Fluid Phase Equilib. 498. 151-159. 2019.
  • N. Kondratyuk. Contributions of force field interaction forms to Green-Kubo viscosity integral in n-alkane case. J. Chem. Phys. 151(7). 074502. 2019.
  • Smirnov G.S., Stegailov V. V. Formation free energies of point defects and thermal expansion of bcc U and Mo // J. Phys. Condens. Matter. 2019. Vol. 31, № 23. P. 235704. 
  • G Ostroumova, N Orekhov and V Stegailov. Reactive molecular-dynamics study of onion-like carbon nanoparticle formation // Diamond and Related Materials 94, 14-20 (2019).
  • T. Schäfer, A. A. Katanin, M. Kitatani, A. Toschi, K. Held, “Quantum criticality in the two-dimensional periodic Anderson model”  Phys. Rev. Lett. 122, 227201 (2019);
  • Polyansky A.A., Bocharov E.V., Velghe A.I., Kuznetsov A.S., Bocharova O.V., Urban A.S., Arseniev A.S., Zagrovic B., Demoulin J.-P., Efremov R.G. Atomistic mechanism of the constitutive activation of PDGFRA via its transmembrane domain. (2019). BBA – Gen. Subjects v. 1863, N 11, 82-95.
  • Volynsky P.E., Nolde D.E., Zakharova G.S., Palmer R.A., Tonevitsky A.G., Efremov R.G. Specific refolding pathway of viscumin A chain in membrane-like medium reveals a possible mechanism of toxin entry into cell. (2019). Scientific Reports. 9:413.

до 2019 года

  • Chugunov A.O., Volynsky P.E., Krylov N.A., Nolde D.E., Efremov R.G. (2016). Temperature-sensitive gating of TRPV1 channel as probed by atomistic simulations of its trans- and juxtamembrane domains. Sci. Rep. 6, 33112
  • R.Kh. Amirov, A.V. Lankin, and G. E. Norman. Solvation suppression of ion recombination in gas discharge afterglow. // Physical Review E 97 (3), 033202 (2018).
  • Ланкин А.В. Рекомбинация ионов плотной ионной плазмы в атмосфере фтора //Журнал физической химии. 90(8):1261-1266 (2016) 
  • Kruglov, I.A., Kvashnin, A.G., Goncharov, A.F., Oganov, A.R., Lobanov, S.S., Holtgrewe, N., Jiang, S., Prakapenka, V.B., Greenberg, E., Yanilkin, A.V. Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity // Science Advances, 4, (10) (2018).
  • Novoselov, I.I., Yanilkin, A.V. Hydrogen diffusion in titanium dihydrides from first principles // Acta Materialia, 153, pp. 250-256 (2018). 
  • Korotaev, M. Belov, A. Yanilkin, Reproducibility of vibrational free energy by different methods // Computational Materials Science 150, pp. 47–53 (2018). 
  • Kruglov, I., Sergeev, O., Yanilkin, A., Oganov, A. R.  Energy-free machine learning force field for aluminum. Scientific reports, 7(1), 1-7. (2017).
  • Orekhov M.A.  Fluctuation enhancement of ion diffusivity in liquids // Phys. Chem. Chem. Phys., 2017,19, 32398-32403
  • N.D. Kondratyuk, G.E. Norman and V.V. Stegailov. Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes. J. Chem. Phys. 145(20) 204504. 2016. 
  • G. Rohringer, H. Hafermann, A. Toschi, A. A. Katanin, A. E. Antipov, M. I. Katsnelson, A. I. Lichtenstein, A. N. Rubtsov, and K. Held, “Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory”  Rev. Mod. Phys. 90, 025003 (2018).
  • Povarnitsyn M.E., Levashov P.R., Knyazev D.V. Simulation of ultrafast bursts of subpicosecond pulses: in pursuit of efficiency // Appl. Phys. Lett. 2018. V.112. P.051603. DOI: 10.1063/1.5012758.