One-day workshop 'Current State and Perspectives of Atomistic and Multi-Scale Computer Modeling for Fundamental Science and Technology'
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October 15th, 2021
11:00-11:10 Opening
Grigory Smirnov (PhD, SAMMA HSE University/ JIHT RAS)11:10-11:50 Recent Advances and Perspectives
of the Atomistic Modeling of Mineral-Solution Interfaces with the
CLAYFF Force Field
Andrey Kalinichev (PhD, SAMMA HSE University / Laboratoire Subatech, France)11:50-12:20 Solvation and diffusion of ions in organic solvents
Maksim Orekhov (PhD, SAMMA HSE University/ JIHT RAS)12:20-12:30 Coffee break 12:30-13:10 Lunch 13:10-13:50 How can we trust quantum chemical modeling of chemical reactions?
Мikhail Medvedev (PhD, HSE University / IOC RAS)13:50-14:30 Atomistic Simulations of Complex Fluids and Fluid-Solid Interfaces: From Fundamental Science to Industrial Applications
Philip Camp (PhD, Prof., University of Edinburgh)14:30-15:00 Semimetallic and metallic state of crystalline hydrogen at high pressures
Ilnur Saitov (PhD, SAMMA HSE University/ JIHT RAS)15:00-15:10 Coffee break 15:10-15:40 Linking theoretical and simulation approaches to study fluids in nanoporous media: Classical Molecular Dynamics and Density Functional Theory
Irina Nesterova (MIPT)15:40-16:10 Methods for calculating phase equilibrium in multicomponent systems
Stepan Zakharov (MIPT / JIHT RAS)16:10-16:40 Modifications in nanostructures due to the coupling of electronic excitations with atomic motion
Joás Grossi (PhD, SAMMA HSE University)16:40-16:50 Coffee break
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