
Multiscale computer modelling
This project is succesfull thanks to these guys
Some publications
1.
Alina A. Skorynina, Bogdan O. Protsenko, Oleg A. Usoltsev, Sergey A. Guda, and Aram L. Bugaev "Quantitative Structural Description of Zeolites by Machine Learning Analysis of Infrared Spectra"
Inorganic Chemistry
2023
in press
(Impact-factor: 5.436 )
DOI: 10.1021/acs.inorgchem.2c04395
2.
K. Janssens, A. L. Bugaev, E. G. Kozyr, V. Lemmens, A. A. Guda, O. A. Usoltsev, S. Smolders, A. V Soldatov, D. E. De Vos "Evolution of the active species of homogeneous Ru hydrodeoxygenation catalysts in ionic liquids"
Chemical Science
2022
13
10251-10259 (Journal Cover)
(Impact-factor: 9.969 )
DOI: 10.1039/D2SC02150A
3.
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
4.
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
5.
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
6.
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
7.
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
8.
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
9.
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