Multiscale computer modelling
Многомасштабное компьютерное моделирование

Multiscale computer modelling

This project is succesfull thanks to these guys

Some publications

This list contains 7 publications with total Impact-Factor of 28.879

1. Andrei Tereshchenko, Danil Pashkov, Alexander Guda, Sergey Guda, Yury Rusalev, Alexander Soldatov "Adsorption Sites on Pd Nanoparticles Unraveled by Machine-Learning Potential with Adaptive Sampling" Molecules 2022 27 (2) 357 (Impact-factor: 4.412 ) DOI: 10.3390/molecules27020357  

2. E. G. Kozyr, A. L. Bugaev, S. A. Guda, A. A. Guda, K. A. Lomachenko, K. Janssens, S. Smolders, Dirk De Vos, and A. V. Soldatov "Speciation of Ru Molecular Complexes in a Homogeneous Catalytic System: Fingerprint XANES Analysis Guided by Machine Learning" The Journal of Physical Chemistry C 2021 125 (50) 27844–27852 (Journal cover) (Impact-factor: 4.126 ) DOI: 10.1021/acs.jpcc.1c09082

3. A. Martini, A. L. Bugaev, S. A. Guda, A. A. Guda, E. Priola, E. Borfecchia, S. Smolders, K. Janssens, D. De Vos, and A. V. Soldatov "Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach" The Journal of Physical Chemistry A 2021 125 (32) 7080–7091 (Journal cover) (Impact-factor: 2.781 ) DOI: 10.1021/acs.jpca.1c03746

4. M.A. Cambaz, A. Urban, S.A. Pervez, H. Geßwein, A. Schiele, A.A. Guda, A.L. Bugaev, A. Mazilkin, T. Diemant, R.J. Behm, T. Brezesinski, M. Fichtner "Understanding the origin of higher capacity for Ni-based disordered rock-salt cathodes" Chemistry of Materials 2020 32 (8) 3447–3461 (Impact-factor: 9.811 ) DOI: 10.1021/acs.chemmater.9b05285

5. O.A. Usoltsev, A.L. Bugaev, A.A. Guda, S.A. Guda, A.V. Soldatov "Absorption of hydrocarbons on palladium catalysts: From simple models towards machine learning analysis of X-ray absorption spectroscopy data" Topics in Catalysis 2020 63 58–65 (Impact-factor: 2.910 ) DOI: 10.1007/s11244-020-01221-2

6. A.L. Bugaev, A.A. Guda, K.A. Lomachenko, A.V. Soldatov "Kinetics of the Atomic Structure of Palladium Nanoparticles during the Desorption of Hydrogen According to X-Ray Diffraction" JETP Letters 2019 109 (9) 594–599 (Impact-factor: 1.412 ) DOI: 10.1134/S002136401909008X  

7. M. Carosso, A. Lazzarini, A. Piovano, R. Pellegrini, S. Morandi, M. Manzoli, J. G. Vitillo, M. Jimenez Ruiz, C. Lamberti and E. Groppo "Looking for the active hydrogen species in a 5 wt% Pt/C catalyst: a challenge for inelastic neutron scattering" Faraday Discussions 2018 208 227-242 (Impact-factor: 3.427 ) DOI: 10.1039/c7fd00214a