Optimal Dynamic Regimes for CO Oxidation Discovered by Reinforcement Learning.

Autor: Lifar MS; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia., Tereshchenko AA; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia., Bulgakov AN; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia., Guda SA; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia.; Institute for Mathematics, Mechanics and Computer Science in the name of I.I. Vorovich, Southern Federal University, 344090 Rostov-on-Don, Russia., Guda AA; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia., Soldatov AV; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia.

Publikováno v: ACS omega [ACS Omega] 2024 Jun 20; Vol. 9 (26), pp. 27987-27997. Date of Electronic Publication: 2024 Jun 20 (Print Publication: 2024).

Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L 2,3 -Edge Near-Edge X-ray Absorption Fine Structures.

Autor: Lätsch L; Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog Weg 2, CH 8093Zurich, Switzerland., Guda SA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178324, 344090Rostov-on-Don, Russia., Romankov V; Swiss Light Source, Paul Scherrer Institut, CH-5232Villigen, Switzerland., Wartmann C; Department of Chemistry, Organic Chemistry, University of Cologne, Greinstraße 4, 50939 Cologne, Germany., Neudörfl JM; Department of Chemistry, Organic Chemistry, University of Cologne, Greinstraße 4, 50939 Cologne, Germany., Dreiser J; Swiss Light Source, Paul Scherrer Institut, CH-5232Villigen, Switzerland., Berkessel A; Department of Chemistry, Organic Chemistry, University of Cologne, Greinstraße 4, 50939 Cologne, Germany., Guda AA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178324, 344090Rostov-on-Don, Russia., Copéret C; Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog Weg 2, CH 8093Zurich, Switzerland.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Mar 20; Vol. 146 (11), pp. 7456-7466. Date of Electronic Publication: 2024 Mar 06.

Development of a ReaxFF potential for Au-Pd.

Autor: Rusalev YV; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia., Motseyko AV; Institute of Physics, Southern Federal University, Stachki 194, Rostov-on-Don 344090, Russia., Guda AA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia., Guda SA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia.; Institute of mathematics, mechanics and computer science, Southern Federal University, Milchakova 8a, 344090 Rostov-on-Don, Russia., Soldatov AV; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia., Ter-Oganessian NV; Institute of Physics, Southern Federal University, Stachki 194, Rostov-on-Don 344090, Russia.

Publikováno v: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2022 Dec 14; Vol. 35 (6). Date of Electronic Publication: 2022 Dec 14.

Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach.

Autor: Martini A; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090 Rostov-on-Don, Russia.; Department of Chemistry, University of Torino, Via P. Giuria 7, 10125 Torino, Italy., Bugaev AL; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090 Rostov-on-Don, Russia.; Southern Scientific Centre, Russian Academy of Sciences, Chekhova 41, 344006 Rostov-on-Don, Russia., Guda SA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090 Rostov-on-Don, Russia.; Institute of mathematics, mechanics and computer science, Southern Federal University, Milchakova 8a, 344090 Rostov-on-Don, Russia., Guda AA; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090 Rostov-on-Don, Russia., Priola E; Department of Chemistry, University of Torino, Via P. Giuria 7, 10125 Torino, Italy.; CrisDi, Interdepartemental Center for Crystallography, University of Turin, Torino, Via P. Giuria 7, I-10125 Italy., Borfecchia E; Department of Chemistry, University of Torino, Via P. Giuria 7, 10125 Torino, Italy., Smolders S; Department of Microbial and Molecular Systems (M2S); Centre for Membrane separations, Adsorption, Catalysis and Spectroscopy for Sustainable Solutions (cMACS), KU Leuven, Celestijnenlaan 200F, Post box 2454, 3001 Leuven, Belgium., Janssens K; Department of Microbial and Molecular Systems (M2S); Centre for Membrane separations, Adsorption, Catalysis and Spectroscopy for Sustainable Solutions (cMACS), KU Leuven, Celestijnenlaan 200F, Post box 2454, 3001 Leuven, Belgium., De Vos D; Department of Microbial and Molecular Systems (M2S); Centre for Membrane separations, Adsorption, Catalysis and Spectroscopy for Sustainable Solutions (cMACS), KU Leuven, Celestijnenlaan 200F, Post box 2454, 3001 Leuven, Belgium., Soldatov AV; The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090 Rostov-on-Don, Russia.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2021 Aug 19; Vol. 125 (32), pp. 7080-7091. Date of Electronic Publication: 2021 Aug 05.

Crystal Orbital Overlap Population and X-ray Absorption Spectroscopy.

Autor: Diaz-Lopez M; STFC Rutherford Appleton Laboratory, ISIS Facility, Didcot OX11 0QX, U.K.; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot OX11 0DE, U.K.; University Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble 38042, France., Guda SA; The Smart Materials Research Center, Southern Federal University, Sladkova Street 174/28, Rostov-on-Don 344090, Russia.; Institute for Mathematics, Mechanics, and Computer Science, Southern Federal University, Rostov-on-Don 344090, Russia., Joly Y; University Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble 38042, France.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2020 Jul 23; Vol. 124 (29), pp. 6111-6118. Date of Electronic Publication: 2020 Jul 09.