32 citations · 38 across the 5 of their papers we have counts for
5 papers
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
Inga Pudza, Dmitry Bocharov, Andris Anspoks +4
Understanding interlayer and intralayer coupling in two-dimensional layered materials (2DLMs) has fundamental and technological importance for their large-scale production, enginee…
Validation of moment tensor potentials for fcc and bcc metals using EXAFS spectra
Alexander V. Shapeev, Dmitry Bocharov, Alexei Kuzmin
Machine-learning potentials for materials, namely the moment tensor potentials (MTPs), were validated using experimental EXAFS spectra for the first time. The MTPs for four metals…
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
D. Bocharov, M. Krack, Yu. Rafalskij +2
Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher…
Electronic structure of cubic ScF from first-principles calculations
P. Zhgun, D. Bocharov, S. Piskunov +2
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF) perovskite. Using modified hybrid exchange-…
Quantum chemistry studies of the O K-edge X-ray absorption in WO3 and AWO3
Dmitry Bocharov, Alexei Kuzmin, Juris Purans +1
In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three…