Article N.Orekhov, G.Ostroumova, V.Stegailov High temperature pure carbon nanopatricle formatiom: Validation of AIREBO and ReaxFF reactive molecular dynamics // Carbon (2020) doi

Article N.D. Kondratyuk, M.A. OrekhovShear viscosity of n-pentane from diffusivity based molecular dynamics methods // Journal of Physics: Conference Series. 2020. 1556(1). 012048. doi

Article N. Kondratyuk, D. Lenev and V. PisarevTransport coefficients of model lubricants up to 400 MPa from molecular dynamics // Journal of Chemical Physics. 2020. 152, 191104. doi

Article Antropov, Alexander, and Vladimir Stegailov. Nanobubbles diffusion in bcc uranium: Theory and atomistic modelling // Journal of Nuclear Materials (2020): 152110. doi

Article V. U. Nazarov, V. M. Silkin, E. E. Krasovskii. Chapter 17: Theory of electron energy-loss and photoelectron spectroscopies of surfaces and two-dimensional crystals // Springer Handbook of Surface Science (2020) doi

Article Nikolay D. Kondratyuk, Vasily V. Pisarev and James P. Ewen Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations // Journal of Chemical Physics, 15.10.2020 doi

Article Sartan R.A. Structure properties of warm dense hydrogen // Journal of Physics: Conference Series, 06.07.2020 doi

Article Kuznetsov, E., Kondratyuk, N., Logunov, M., Nikolskiy, V., Stegailov, V. Performance and portability of state-of-art molecular dynamics software on modern GPUs // Lecture Notes in Computer Science, 19.03.2020 doi

Article Timofeev A.V., Nikolaev V.S., Semenov V.P. Inhomogeneity of Structural and Dynamical Characteristics of Dusty Plasma in a Gas Discharge // Journal of Experimental and Theoretical Physics, 11.01.2020 doi

Article Nikolaev V.S., Timofeev A.V. Inhomogeneity of a one-dimensional Yukawa system in a trap // Journal of Physics: Conference Series, 01.02.2020 doi

Article Ilya D. Fedorov, Nikita D. Orekhov, Vladimir V. Stegailov Nonadiabatic effects and excitonlike states during the insulator-to-metal transition in warm dense hydrogen // Physical Review B (18.03.2020) doi

Article E.O.Levina, M.G.Khrenova, A.A.Astakhov, V.G.Tsirelson Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase // RSC Advances (27.02.2020) doi

Article Fleita D.Iu., Norman G.E, Pisarev V.V. Collective behaviour of a glass-forming film of pure aluminium // Journal of Physics Condensed Matter (27.02.2020) doi

Article E.O.Levina, M.G.Khrenova, V.G.Tsirelson Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O–H···N Bond // Russ. J. Phys. Chem. A (01.10.2020) doi

Article G.E.Norman, D.I.Fleita Collective Motion of Atoms in a Superheated Crystal and a Supercooled Melt of a Simple Metal // JETP Letters (01.04.2020) doi

Article A.S.Antropov Diffusion of Nanobubbles in fcc Aluminum // JETP Letters (12.08.2020) doi

Article Kondratyuk N., Nikolskiy V., Pavlov D., Stegailov V. GPU-accelerated molecular dynamics: state-of-art software performance and porting from Nvidia CUDA to AMD HIP // International Journal of High Performance Computing Applications (2020)



Article  R. A. Sartan, Norman G. E., Saitov I. M. Metastable states of fluid-fluid phase transition in warm dense hydrogen // Journal of Physics: Conference Series. 18.01.2019. doi

Article Norman G. E., Saitov I. M. Mechanism of the transition of solid hydrogen to the conducting state at high pressures // Journal of Physics: Conference Series. 18.01.2019. doi

Article Norman G. E., Saitov I. M. Plasma phase transition (by the fiftieth anniversary of the prediction) // Contributions to plasma physics. 06.07.2019. doi 

Article Norman G. E., Saitov I. M., R. A. Sartan. Metastable molecular fluid hydrogen at high pressures // Contributions to plasma physics. 06.07.2019. doi

Article Nikolaev V. S., Timofeev A. V. Inhomogeneity of a harmonically confined Yukawa system // Physics of Plasmas. 11.07.2019. doi

Article Nikolaev V. S., Timofeev A. V. Influence of ion shadowing effect on average inter-particle distance in dusty plasma crystals // Journal of Physics: Conference Series. 18.01.2019. doi

Article Stegailov V., Dlinnova E., Ismagilov T., Khalilov M., Kondratyuk N, Makagon D., Semenov A., Simonov A., Smirnov G., Timofeev A. Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations // International Journal of High Performance Computing Applications. 20.02.2019. doi

Article Smirnov G.S, Stegailov V.V. Formation free energies of point defects and thermal expansion of bcc U and Mo // Journal of Physics: Condensed Matter. 02.04.2019. doi

Article Lankin A. V., Norman G. E. , Orekhov M. A Behavior of the Environment during Ion Diffusion in Liquids // Russ. J. Phys. Chem. A. 01.07.2019. doi

Article V.V. Pisarev, N.D. 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. 11.08.2019. doi

Article N.D. Kondratyuk Contributions of force field interaction forms to Green-Kubo viscosity integral in n-alkane case // The Journal of Chemical Physics. 20.08.2019. doi 

Article N.D. Kondratyuk, 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. 15.10.2019. doi

Article  Ostroumova G.M., Orekhov N.D., Stegailov V.V. Reactive molecular-dynamics study of onion-like carbon nanoparticle formation // Diamond and Related Materials. 2019. (accepted).  doi

Article  Stegailov V., Smirnov G., Vecher V. VASP hits the memory wall: Processors efficiency comparison // Concurrency and Computation: Practice and Experience. 2019. doi

Article  Kondratyuk N., Smirnov G., Stegailov V. Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O  // Communications in Computer and Information Science. 2019. 965. P. 218-229. doi

Article  Stegailov V., Timofeev A. Deploying Elbrus VLIW CPU Ecosystem for Materials Science Calculations: Performance and Problems // Communications in Computer and Information Science. 2019. 965. P. 543-553. doi

Article  Maity, L., Y. Minenkov, Cavallo J. Evaluation of Experimental Alkali Metal Ion — Ligand Noncovalent Bond Strengths with DLPNO-CCSD(T) Method//Chem. Phys., 2019, 151, 014301 (DOI: 10.1063/1.5099580)

Article  I. Minenkova, V. V. Sliznev, L. Cavallo , Y. Minenkov. Gas Phase Silver Thermochemistry from First Principles//Inorg. Chem., 2019, 58, 7873 — 7885 (DOI: 10.1021/acs.inorgchem.9b00556)

Article  Chawla, Y. Minenkov, K. B. Vu, R. Oliva, L. Cavallo. Structural and Energetic Impact of Non‐natural 7‐Deaza‐8‐Azaguanine, 7‐Deaza‐8‐Azaisoguanine and their 7‐Substituted Derivatives on H‐bonding Pairing with Cytosine and Isocytosine //ChemBioChem, 2019, accepted, (DOI: 10.1002/cbic.201900245)

Article  Della Sala, M. Sicignano, R. Schettini, L. Sica, G. Pierri, F. De Riccardis, I. Izzo, B. Maity, Y. Minenkov, L. Cavallo. Unprecedented Diastereoselective Arylogous Michael Addition of Unactivated Phthalides //Chem. Eur. J. 2019, 25, 1 – 12 (DOI: 10.1002/chem.201900168)

Article  I. Sharapa, A. Genaev, L. Cavallo, Y. Minenkov. A Robust and Cost-Efficient Scheme for Accurate Conformational Energies of Organic Molecules //ChemPhysChem, 2019, 20, 92 – 102 (DOI: 10.1002/cphc.201801063)


Article Antropov, A. S., K. S. Fidanyan, and V. V. Stegailov. Phonon density of states for solid uranium: Accuracy of the embedded atom model classical interatomic potential // Journal of Physics: Conference Series. Vol. 946. No. 1. IOP Publishing, 2018. doi 

Сhapter Stegailov V., Timofeev A. Deploying Elbrus VLIW CPU ecosystem for materials science calculations: performance and problems, in: Russian Supercomputing Days 2018: (september 24-25 2018 , Moscow). MSU, 2018. P. 149-159. doi

Сhapter Stegailov V., Agarkov A., Biryukov S., Ismagilov T., Kondratyuk N.Khalilov M., Kushtanov E., Makagon D., Mukosey A., Semenov A., Simonov A., Timofeev A.Vecher V. Early evaluation of the hybrid cluster with torus interconnect aimed at cost-effective molecular-dynamics simulations, in: Parallel Processing and Applied Mathematics. 12th International Conference, PPAM 2017, Lublin, Poland, September 10-13, 2017, Revised Selected Papers, Part II, Vol. 10778: 12th International Conference, PPAM 2017, Lublin, Poland, September 10-13, 2017, Revised Selected Papers, Part II. Cham, Switzerland : Springer, 2018. doi P. 81-90. doi

Article  Nikolskiy V., Stegailov V. Graphics-processing-unit-accelerated finite-difference time-domain simulation of the interaction between ultrashort laser pulses and metal nanoparticles // Journal of Physics: Conference Series. 2018.  946. No. 012011. P. 1-4. doi

Сhapter Kondratyuk N., Smirnov G., Dlinnova E., Stegailov V., Biryukov S. Hybrid Supercomputer Desmos with Torus Angara Interconnect: Efficiency Analysis and Optimization. in: Communications in Computer and Information Science. 910: Parallel Computational Technologies. Springer International Publishing, 2018.   doi P. 77-91. doi

Article  Stegailov V., Timofeev A., Dergunov D. Performance of Elbrus Processors for Computational Materials Science Codes and Fast Fourier Transform // Communications in Computer and Information Science. 2018.  910. P. 92-103.doi

Article  Smirnov G., Pisarev V., Stegailov V. Pseudopotential for ab initio calculations of uranium compounds // Journal of Physics: Conference Series. 2018.  946. P. 012095-1-012095-7. doi

Article Kondratyuk N., Norman G., Stegailov VQuantum nuclear effects in water using centroid molecular dynamics. in // Journal of Physics: Conference Series. 2018. Vol. 946. № 012109. С. 1-7 doi 

Article  L. Quéméner, S. Barman, N. Merle, M. A. Aljuhani, M. K. Samantaray, Y. Saih, K. C. Szeto, A. D. Mallmann,Y. Minenkov, K.-W. Huang, L. Cavallo, Mostafa Taoufik, Jean-Marie Basset ACS Catal., Metathetic Oxidation of 2-Butenes to Acetaldehyde by Molecular Oxygen Using the Single-Site Olefin Metathesis Catalyst (≡SiO)2Mo(═O)2.   2018, 8, 7549–7555 (DOI: 10.1021/acscatal.8b01767)

Article  Y. Minenkov, D. I. Sharapa, L. Cavallo J. Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy. Chem. Theor. Comput., 2018, 14, 3428–3439 (DOI: 10.1021/acs.jctc.8b00018)

Article  Timofeev A., Nikolaev V. S. Dependence of average inter-particle distance upon the temperature of neutrals in dusty plasma crystals // Journal of Physics: Conference Series. Vol. 946. No. 012146. P. 1-8. doi

Article  Saitov I.Norman G., Sartan R. Metastable States of Warm Dense Hydrogen / Пер. с рус. // Doklady Physics. 2018. Vol. 63. No. 8. P. 313-316. doi

Article  Norman G.Saitov I. Molecules ionization at phase transition in warm dense hydrogen // Journal of Physics: Conference Series. 2018. Vol. 946. No. 012121 doi

Article  Norman G.Saitov I. Plasma phase transition in warm dense hydrogen // Contributions to Plasma Physics. 2018. Vol. 58. No. 2-3. P. 122-127. doi

Article  Saitov I.Norman G. The Mechanism of the Transition of Solid Hydrogen to the Conducting State at High Pressures / Пер. с рус. // Doklady Physics. 2018. Vol. 63. No. 7. P. 272-275. doi

Article Antropov, A. S., V. D. Ozrin, G. S. Smirnov, V. V. Stegailov, and V. I. Tarasov  Bubbles in γ-uranium: atomistic simulation of surface self-diffusion // Journal of Physics: Conference Series. Vol. 1133. No. 1. IOP Publishing, 2018., doi


Сhapter  Stegailov V., Vecher V. Efficiency Analysis of Intel and AMD x86_64 Architectures for Ab Initio Calculations: A Case Study of VASP, in: Communications in Computer and Information Science Book 793: Supercomputing. Switzerland : Springer, 2017.doi   430-441. doi

Article  Smirnov Grigory, Stegailov Vladimir. Pseudopotential for electronic structure calculations of uranium compounds // Lobachevskii Journal of Mathematics. 2017.  38. No. 5. P. 974-977. doi

Article  Samoilov I. S., Baev V. P., Timofeev A., Amirov R. K., Kirillin A. V., Nikolaev V. S., Bedran Z. V. Dusty plasma in a glow discharge in helium in temperature range of 5–300 K // Journal of Experimental and Theoretical Physics. 2017. Vol. 124. No. 3. P. 496-504. doi

Article  Norman G.Saitov I., Sartan R. A. Metastable states of warm dense hydrogen // Interfacial Phenomena and Heat Transfer. 2017. Vol. 5. No. 3. P. 165-171.  doi


Сhapter  Norman G., Pisarev V., Smirnov G., Stegailov V. Atomistic Modeling and Simulation for Solving Gas Extraction Problems, in: Molecular Modeling and Simulation. Applications and Perspectives. Singapore : Springer, 2016.   doi P. 137-151. doi

Сhapter  Norman G., Pisarev V., Smirnov G., Stegailov V. Atomistic Modeling and Simulation for Solving Gas Extraction Problems, in: Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2015. Singapore : Springer, 2016.  doi Ch. 9. P. 137-151. doi

Сhapter  Nikolskiy V., Stegailov V., Vecher V. Efficiency of the Tegra K1 and X1 systems-on-chip for classical molecular dynamics, in: 2016 International Conference on High Performance Computing and Simulation, HPCS 2016. Нью-Йорк : IEEE Computer Society, 2016. P. 682-689. doi

Article  Nikolskiy V., Stegailov V. Floating-point performance of ARM cores and their efficiency in classical molecular dynamics // Journal of Physics: Conference Series. 2016.  681. No. 012049. P. 1-6. doi

Сhapter  Vecher V., Nikolskiy V., Stegailov V. GPU-accelerated molecular dynamics: Energy consumption and performance, in:  RuSCDays 2016. Communications in Computer and Information Science. Revised Selected Papers. Vol. 687. Springer, 2016. P. 27-40. doi

Article Kondratyuk N., Norman G., Stegailov V.  Microscopic mechanisms of diffusion of higher alkanes/ Polymer Science, Series A . 2016. Vol. 58. № 5. С. 825-836. doi

Сhapter  Nikolskiy V., Vecher V., Stegailov V. Performance of MD-Algorithms on hybrid systems-on-chip Nvidia Tegra K1 & X1, in:  RuSCDays 2016. Communications in Computer and Information Science. Revised Selected Papers. Vol. 687. Springer, 2016. P. 199-211.  doi

Article Kondratyuk N.Norman G., Stegailov V. Rheology of liquid n-triacontane: Molecular dynamics simulation // Journal of Physics: Conference Series. 2016. Vol. 774. No. 012039. P. 1-9. doi

Article Kondratyuk N.Norman G.Stegailov V. Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes // The Journal of Chemical Physics. 2016. Vol. 145. No. 204504. P. 204504-1-204504-9. doi

Article  Orekhov N., Stegailov V. Simulation of the Adhesion Properties of the Polyethylene/Carbon Nanotube Interface / Пер. с рус. // Polymer Science — Series A. 2016.  58. No. 3. P. 476-486. doi

Article  Stegailov V., Zhilyaev P. Warm dense gold: effective ion–ion interaction and ionisation // Molecular Physics. 2016.  114. No. 3-4. P. 509-518. doi

Article Smirnov G.S., Stegailov V.V.  Efficiency of classical molecular dynamics algorithms on supercomputers// Mathematical models. 2016. Т. 28. № 5. С. 95-108. doi

Article  Norman G., Timofeev A. Dusty plasma as a unique object of plasma physics // Journal of Physics: Conference Series. Vol. 774. No. 012170. P. 1-8. doi

Article  Timofeev A., Semyonov V. Energy transfer between degrees of freedom of a dusty plasma system // Journal of Physics: Conference Series. Vol. 774. No. 012171. P. 1-5.  doi

Article  V.P. Semyonov, A. V. Timofeev Resonance regions of extended Mathieu equation // Journal of Physics: Conference Series. Vol. 681. No. 012025. P. 1-6.  doi

Article  Timofeev Alexey Vladimirovich, Николаев В. С. Screening length in dusty plasma crystals // Journal of Physics: Conference Series. 2016. Vol. 774. No. 012172. P. 1-6. doi

Article  Norman G.Saitov I. Brewster angle and reflectivity of optically nonuniform dense plasmas // Physical Review E — Statistical, Nonlinear, and Soft Matter Physics. 2016. Vol. 94. No. 043202. P. 043202-1-043202-8. doi

Article  Saitov I. Density functional theory for dielectric properties of warm dense matter // Molecular Physics. 2016. Vol. 114. No. 3-4. P. 446-452. doi

Article  Norman G.Saitov I. Fluid–fluid–solid triple point on melting curves at high temperatures // Journal of Physics: Conference Series. 2016. Vol. 774. No. 012015. P. 1-8. doi


Article  Norman G., Saitov I., Stegailov V., Zhilyaev P. A. Ab initio calculation of shocked xenon reflectivity // Physical Review E — Statistical, Nonlinear, and Soft Matter Physics. 2015.  91. No. 023105. P. 1-10. doi

Article  Veshchunov M., Boldyrev A., Kuznetsov A., Ozrin V., Seryi M., Shestak V., Tarasov V., Norman G.E., Kuksin A., Pisarev V.V., Smirnova D., Starikov S., Stegailov V., Yanilkin A. Development of the advanced mechanistic fuel performance and safety code using the multi-scale approach // Nuclear Engineering and Design. 2015.  295. P. 116-126. doi

Article  Norman G., Saitov I., Stegailov V. First-principles calculation of the reflectance of shock-compressed xenon // Journal of Experimental and Theoretical Physics. 2015.  120. No. 5. P. 894-904. doi

Article  Orekhov N. D., Stegailov V. Graphite melting: Atomistic kinetics bridges theory and experiment // Carbon. 2015. Vol. 87. P. 358-364. doi

Article  Stegailov V., Orekhov N., Smirnov G. HPC Hardware Efficiency for Quantum and Classical Molecular Dynamics // Lecture Notes in Computer Science. 2015.  9251. P. 469-473. doi

Сhapter Orekhov N. D., Stegailov V. Molecular–Dynamics Based Insights into the Problem of Graphite Melting, in: Computational Materials and Biological Sciences. [б.и.], 2015. doi 

Сhapter  Smirnov G., Stegailov V. Phase diagrams of gas hydrates: molecular simulation studies, in: Computational Materials and Biological Sciences. [б.и.], 2015. P. 175-185.

Article  Norman G., Saitov I., Stegailov V. Plasma-Plasma and Liquid-Liquid First-Order Phase Transitions // Contributions to Plasma Physics. 2015.  55. No. 2-3. P. 215-221.  doi

Article  Stegailov V., Zhilyaev P. A. Pressure in electronically excited warm dense metals // Contributions to Plasma Physics. 2015.  55. No. 2-3. P. 164-171. doi 

Article  V. P. Semyonov, A. V. Timofeev. The parametric resonance features for theory of energy transfer in dusty plasma // Journal of Physics: Conference Series. 2015. Vol. 653. No. 012138. P. 1-7. doi

Article  Timofeev A. Time of relaxation in dusty plasma model // Journal of Physics: Conference Series. 2015. Vol. 653. No. 012137. P. 1-6. doi


Article  Orekhov N., Stegailov V. Molecular dynamics simulation of graphite melting / Пер. с рус. // High Temperature. 2014 Vol. 52. No. 2. P. 199-205. (в печати) doi


Article  Smirnova D., Kuksin A., Starikov S., Stegailov V., Insepov Z., Rest J., Yacout A. A ternary EAM interatomic potential for U–Mo alloys with xenon // Modelling and Simulation in Materials Science and Engineering. 2013 Vol. 21. No. 035011. P. 1-24. doi

Article  Zhilyaev P., Norman G., Stegailov V. Ab initio calculations of thermal conductivity of metals with hot electrons / Пер. с рус. // Doklady Physics. 2013 Vol. 58. No. 8. P. 334-338. doi

Article  Kuksin A., Rokhmanenkov A., Stegailov V. Atomic positions and diffusion paths of H and He in the α-Ti lattice / Пер. с рус. // Physics of the Solid State. 2013 Vol. 55. No. 2. P. 367-372. doi 

Article  Norman G., Saitov I., Stegailov V., Zhilyaev P. Atomistic modelling and simulation of warm dense matter. Conductivity and reflectivity // Contributions to Plasma Physics. 2013 Vol. 53. No. 4-5. P. 300-310. doi 

Article  Norman G., Stegailov V. Stochastic theory of the classical molecular dynamics method / Пер. с рус. // Mathematical Models and Computer Simulations.  2013 Vol. 5. No. 4. P. 305-333. doi 

Article  Smirnov G., Stegailov V. Toward determination of the new hydrogen hydrate clathrate structures // The Journal of Physical Chemistry Letters.  2013 Vol. 3. No. 21. P. 3560-3564. doi


Article  Norman G., Starikov S., Stegailov V. Atomistic simulation of laser ablation of gold: effect of pressure relaxation / Пер. с рус. // Journal of Experimental and Theoretical Physics. 2012 Vol. 114. No. 5. P. 792-800. doi 

Article  Insepov Z., Rest J., Yacout A., Kuksin A., Norman G., Stegailov V., Starikov S., Yanilkin A. Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo // Journal of Nuclear Materials. 2012 Vol. 425. P. 41-47. doi

Article  Smirnova D., Starikov S., Stegailov V. Interatomic potential for uranium in a wide range of pressures and temperatures // Journal of Physics: Condensed Matter.  2012  Vol. 24. No. 015702. P. 1-8. doi 

Article  Smirnov G., Stegailov V. Melting and superheating of sI methane hydrate: Molecular dynamics study // The Journal of Chemical Physics.  2012 Vol. 136. No. 044523. P. 1-5. doi

Article  Norman G., Starikov S., Stegailov V., Fortov V., Skobelev I., Pikuz T., Faenov A., Tamotsu S., Kato Y., Ishino M., Tanaka M., Hasegawa N., Nishikino M., Ohba T., Kaihori T., Ochi Y., Imazono T., Fukuda Y., Kando M., Kawachi T. Nanomodification of gold surface by picosecond soft x-ray laser pulse // Journal of Applied Physics.  2012  Vol. 112. No. 013104. P. 1-8. doi


Article  Timofeev A., Norman G. E. Kinetic energy of a monolayer of dust particles in gas discharge plasma // Ukrainian Journal of Physics.  2011  Vol. 56. No. 12. P. 1299-1303. doi

Article  Timofeev A., Norman G. E. Kinetic temperature of dust particle motion in gas-discharge plasma // Physical Review E — Statistical, Nonlinear, and Soft Matter Physics.  2011  Vol. 84. No. 056401. P. 1-13. doi