Participants

Participant with poster

First Name Last Name Affiliation Abstract title Abstract file Poster number
Misha Aghamalyan Yerevan State University Calculation of formation energies of tin dioxide surfaces and their defects link 1
Qais Ali Ruhr University Bochum KKR based energetics of various Fe elements link 2
Zahed Allahyari Skolkovo Institute of Science and Technology Coevolutionary search for optimal materials in the space of all possible compounds link 3
Vladimir Baturin Skolkovo Institute of Science and Technology Structure prediction and structure-property correlations for nanoclusters perspective for catalysis link 4
Alexander Belozerov M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences Coulomb correlation effects and superconducting pairing in ε-iron link 5
Dmirty Bezrukov Skolkovo Institute of Science and Technology Modeling of van der Waals-Induced Chromatic Shifts in Porphyrin Molecules on Different Layers link 6
Anton Boev Belgorod State University Surface reconstruction of Li and Na based transition metal oxides: A DFT study link 7
Mariya Boeva Belgorod State University Self-point defect trapping in V-Ti alloys link 8
Ilya Bryukhanov Institute of Mechanics Lomonosov Moscow State University The changes of elastic properties of zeolites upon carbonate formation and hydration on the basis of DFT modeling link 9
Ilia Chepkasov National University of Science and Technology MISiS Structure and electronic properties of few-atom alkali layers between two graphene and MoS2 sheets link 10
Bikram Kumar Das Jadavpur University sp3 Bonded 2-Dimensional Allotrope of Carbon: A First-Principles Prediction link 11
Dmitry Demidov National Research Center «Kurchatov Institute» Di-interstitial clusters in Fe and V: their crystallographic, energetic, diffusion and dissociation properties link 12
Sergey Dokukin Lomonosov Moscow State University Theoretical investigation of the formation of Pt-Cu nanocontacts link 13
Ivan Dudenkov A. A. Baikov Institute of Metallurgy and Materials Science of the RAS Experience and principles predictions of substances by means of natural intelligence: from confirm student predictions before the first of the type proposed genetic molecules for inorganic life link 14
Alexey Dyachenko M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences Phase stability of FeSiO3 compounds: a DFT+DMFT study link 15
Sergei Erohin National University of Science and Technology MISIS Nanostructuring few-layer graphene films by swift heavy ions for electronic application link 16
Anastasiia Fadeeva Omsk State Technical University Simulation of terephthalic acid/iron adsorption layer on Cu(100) surface link 17
Tao Fan Skolkovo Institute of Science and Technology mDCThermalC A program for calculating thermal conductivity link 18
Michele Galasso Skolkovo Institute of Science and Technology Symmetric spin initialization: a new powerful tool for computational materials discovery link 19
Igor Gerasimov N.D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences Quantum chemical modeling of arylhydrazonocyclopentadiene dyes spectr link 20
Zhong-Kang Han Skolkovo Institute of Science and Technology Oxidation of Elemental and Alloyed Transition-Metal Surfaces at Realistic Temperature and Pressure Conditions link 21
Areg Hunanyan Yerevan State University FORMATION ENERGY OF INTRISTIC AND IMPURITY DEFECTS IN TIN DIOXIDE link 22
Evgeny Iakovlev Skolkovo Institute of Science and Technology Multiscale modeling of graphene nanobubbles link 23
Konstantin Karavaev Materials Modeling and Development Laboratory, National University of Science and Technology ‘MISIS’ Study of Electronic topological transitions (ETT) in Ir-Pt, Os-Re systems link 24
Konstantin Katin National Research Nuclear University MEPhI Computational prediction of the metallicity of sp3-hybridized polyprismanes link 25
Tatyana Kayumova Omsk State Technical University The study of the adsorption of ammonia and nitrogen on the surface of MXenes V3C2 from First Principles link 26
Almaz Khabibrakhmanov Technological Institute for Superhard and Novel Carbon Materials (TISNCM) Ultrastiffness of diamond on the nanoscale: a first-principles study link 27
Oleg Kharlanov Lomonosov Moscow State University Low Phonon Frequency Expansion for Charge Transport in Organic Crystals: Transient Localization in the Quantum Regime link 28
Maria Khrenova Lomonosov Moscow State University Understanding selectivity of organic ligands to metal cations: a molecular modeling study link 29
Nikolay Kondratyuk Joint Institute for High Temperatures RAS The viscosity predictions for branched alkanes at pressures up to 1 GPa using molecular dynamics link 30
Dmitry Korotin M.N. Mikheev Institute of Metal Physics, UB RAS Weak Coulomb correlations stabilize the electride high-pressure phase of elemental calcium link 31
Dmitry Kvashnin Emanuel Institute of Biochemical Physics RAS Study of formation process of thin NaCl films with unexpected structure link 32
Alexander Kvashnin Skolkovo Institute of Science and Technology Computational search for new Th-H high-TC superconductors at moderate pressures link 33
Vladimir Ladygin Skolkovo Institute of Science and Technology Lattice dynamics simulation using machine learning interatomic potentials link 34
Konstantin Larionov National University of Science and Technology MISiS Prediction of novel 2D iron oxide films formation link 35
Alexander Larin Lomonosov MSU Carbonate promoted drift of alkali cations in NaKA zeolite: the analysis of carbonate formation and AIMD study of cationic drift link 36
Ivan Leonov M.N. Miheev Institute of Metal Physics of Ural Branch of RAS Interplay of electronic structure, magnetic state, and lattice stability in iron oxides under extreme conditions link 37
Sergey Lepeshkin Skolkovo Institute of Science and Technology Simultaneous structure prediction of nanoclusters in wide area of compositions. Application to SinOm clusters (1≤n≤15, 0≤m≤20) link 38
Elena Levina Federal Research Centre «Fundamentals of Biotechnology» of the Russian Academy of Sciences Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals link 39
Zheng LIU Tsinghua University Electron-Nuclear Hyperfine Coupling in Quantum Kagome Antiferromagnets from First-Principles Calculation link 40
Alexey Lukoyanov M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences Electronic structure and correlation effects in La(TM-3d)Si compounds link 41
Oleg Lychkovskiy Skolkovo Institute for Science and Technology Application of Hall-Post inequalities in quantum chemistry and condensed matter link 42
Anastasia Markina Max Planck Institute for Polymer Research Molecular Design of Non-fullerene Acceptors for Organic Solar Cells link 43
Nikita Matsko Skolkovo Institute of Science and Technology Theoretical study of the features of plasma excitations in nanoscale objects. link 44
Efim Mazhnik Skolkovo Institute of Science and Technology Machine learning design of superhard materials link 45
Arslan Mazitov Moscow Institute of Physics and Technology Multi-scale study of titanium hydride at megabar pressure link 46
Jittima Meeprasert Delft University of Technology DFT study of CO2 hydrogenation to CH3OH over Cd4/TiO2 catalyst link 47
Zahrasadat Momenzadeh Abardeh Ferdowsi University of Mashhad Supramolecular Synthon Approach to Crystal Structure Prediction of N-Bromophthalimide link 48
Bohayra Mortazavi Leibniz Universität Hannover Multiscale modelling of heat conduction in 2D materials and heterostructures link 49
Anastasia Naumova Skolkovo Institute of Science and Technology Hydrocarbons under pressure: phase diagrams and surprising new compounds link 50
Ivan Novikov Skolkovo Institute of Science and Technology Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for barrierless reactions: Application to S + H2 system link 51
Dmitry Novoselov M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences (IMP UB RAS) Interacting electrons in quasi-2D electride Ca2N link 52
Nikita Orekhov Moscow Institute of Physics and Technology (National Research University) Structural and thermodynamic properties of liquid carbon: atomistic modeling link 53
Gulnaz Ostroumova Joint Institute for High Temperatures of the Russian Academy of Sciences, Moscow Institute of Physics and Technology Fullerene-like carbon nanoparticle formation: molecular-dynamics study based on reactive potential ReaxFF link 54
Georgiy Ozerov Skolkovo Institute of Science and Technology The feasible structural motifs of the stable dimer trapping in an Ar-like lattice link 55
Anna Pertsova Nordita (Nordic Institute for Theoretical Physics) Computational search for Dirac and Weyl nodes in f-electon antiperovskites link 56
Evgeny Podryabinkin Skolkovo Institute of Science and Technology Machine Learning for Crystal Structure Prediction link 57
Daniil Poletaev Belgorod State University Development of an approach to the construction of phase diagrams of materials with metallic and covalent bond types within the CALPHAD on the basis of experimental data and results of atomistic modeling using the example of the Ti-Si-H system link 58
Yuliya Polynskaya Kintech Lab Ltd First-Principles Based Analysis of Effect of Chemical Defects on Field Emission Properties of Metal Surfaces link 59
Zakhar Popov Emanuel Institute of Biochemical Physics RAS DFT calculations for catalytic processes description link 60
Alexander Poteryaev M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences AMULET – Advanced Materials simULation Ekaterinburg’s Toolbox link 61
Sergey Pozdnyakov Skolkovo Institute of Science and Technology Fast general two- and three-body potential link 62
Michele Reticcioli University of Vienna The impact of polarons and charge trapping on oxide surfaces link 63
Roman Rezaev Leibniz institute for Solid State and Materials Research Towards machine learning for topological properties: insights from high-throughput DFT calculations link 64
Valerii Roizen Moscow Institute of Physics and Technology (State University) Phase diagram of the Na-Cl system link 65
Pavel Rukin Federal Scientific Research Centre “Crystallography and Photonics” Photochemistry Center, Russian Academy of Sciences Theoretical Study of Spectral Properties of 8-Phenyl-4-bora-3a,4a-diaza-s-indacene Derivatives and Their Complexes with Cucurbit[8]uryl link 66
Andery Rybakov Department of Chemistry, Lomonosov Moscow State University Simulation of atomic oxygen diffusion in Pd for PdO formation using reduced models link 67
Dmitry Rybkovskiy Skolkovo Institute of Science and Technology Structure, energies and mechanical properties of boron-rich Mo-B phases link 68
Ilnur Saitov Joint Institute for High Temperatures RAS Ab initio simulation of metastable conducting solid hydrogen at high pressures link 69
Mahmoud Salem National Research Nuclear University MEPhI Adsorption of gas molecules CO and CO2 on Si doped fullerene: A first-principle study link 70
Artem Samtsevich Skolkovo institute of science and technology Topology-based initial guess for minimal energy pathway of solid-solid phase transitions link 71
Debalaya Sarker Skolkovo Institute of Science and Technology Composition and Electronic Structure of Alkali-Metal Doped Zeolites at Realistic Tempreatures and Pressures link 72
Roman Sartan Joint Institute for High Temperatures of the Russian Academy of Sciences Equation of State of Metastable Warm Dense Hydrogen link 73
Artem Sergeev Lomonosov Moscow State University Investigation of supporting cations influence on the electrode/electrolyte interface in Li-O2 cell cathode by means of molecular dynamics simulations. link 74
Shivprasad Shastri Indian Institute of Technology Mandi A computational Search of New Heusler Alloys for Thermoelectric Applications link 75
Alexey Shorikov M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences The role of temperature and Coulomb correlation in the stabilization of CsCl-phase in FeS under pressure link 76
Kirill Sidnov National University of Science and Technology “MISiS” On the search for relationship of the Ab-Initio calculations results and technological parameters of materials link 77
Alex Sinitsa National Research Centre Kurchatov Institute Molecular dynamics study of the formation of one-dimensional nanoobjects from graphene nanoribbons link 78
Sergey Skornyakov N.M. Mikheev Institute of Metal Physics Effect of Coulomb correlations and pressure on the electronic structure and phase stability of the superconducting iron-based chalcogenides: the case of FeSe and FeS link 79
Olga Solovyeva Omsk State Technical University Self-assembly of 1,3,5-tris(pyridyl)benzene and transition metals monolayer on Au(111) surface: a lattice gas model link 80
Ilya Sosulin Lomonosov Moscow State University Weak intermolecular complexes of fluoroform: a theoretical description and experimental verification link 81
Pavel Stishenko Omsk State Technical University Prediction of self-assembly of adsorbed monolayers: from first principles to statistical model link 82
Ekaterina Sukhanova National University of Science and Technology “MISIS” Selective diffusion process in bilayer graphene link 83
Palash Swarnakar Indian Institute of Technology Bhubaneswar First-principles Thermodynamic Studies of AlCuFeMn High Entropy Alloy link 84
Maria Syzgantseva Lomonosov Moscow State University QTAIM method for accelerated band gap prediction in perovskites link 85
Olga Syzgantseva Ecole Polytechnique Fédérale de Lausanne Electronic Structure Modification in Metal-Organic Frameworks link 86
Kseniya Tikhomirova Skoltech Study of formation process of thin NaCl films with unexpected structure link 87
Mira Todorova Max-Planck-Institut fuer Eisenforschung First-Principles Approach to Model Electrochemical Reactions at the Solid-Liquid Interface link 88
Evgenii Tsymbalov Skoltech Elastic Strain Engineering of Diamond: Tracking Treasure Down link 89
Nikita Tukachev Institute for Problems of Chemical Physics of the Russian Academy of Sciences (IPCP RAS) Theoretical prediction of electronic properties for benzodithiophene-based conjugated polymers in heterojunction solar cells link 90
Oleg Usoltsev Southern Federal University Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts link 91
Alexey Uvarov Skolkovo Institute of Science and Technology Machine Learning Phase Transitions with a Quantum Processor link 92
Zhenhai Wang Skolkovo Institute of Science and Technology Low dimensional hydrides predictions link 93