Guda SA - Search Results

1

Machine learning powered by principal component descriptors as the key for sorted structural fit of XANES.

Martini A , Guda AA , Guda SA , Bugaev AL , Safonova OV , Soldatov AV . Martini A , et al. Among authors: guda sa. Phys Chem Chem Phys. 2021 Sep 7;23(33):17873-17887. doi: 10.1039/d1cp01794b. Epub 2021 Aug 11. Phys Chem Chem Phys. 2021. PMID: 34378592

2

Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal-Ligand Intersystem Crossing Transients.

Guda SA, Guda AA, Soldatov MA, Lomachenko KA, Bugaev AL, Lamberti C, Gawelda W, Bressler C, Smolentsev G, Soldatov AV, Joly Y. Guda SA, et al. Among authors: guda aa. J Chem Theory Comput. 2015 Sep 8;11(9):4512-21. doi: 10.1021/acs.jctc.5b00327. Epub 2015 Aug 11. J Chem Theory Comput. 2015. PMID: 26575941 Free article.

3

Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries.

Trummer D, Searles K, Algasov A, Guda SA, Soldatov AV, Ramanantoanina H, Safonova OV, Guda AA, Copéret C. Trummer D, et al. Among authors: guda sa. J Am Chem Soc. 2021 May 19;143(19):7326-7341. doi: 10.1021/jacs.0c10791. Epub 2021 May 11. J Am Chem Soc. 2021. PMID: 33974429

4

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

Martini A, Bugaev AL, Guda SA, Guda AA, Priola E, Borfecchia E, Smolders S, Janssens K, De Vos D, Soldatov AV. Martini A, et al. Among authors: guda sa. J Phys Chem A. 2021 Aug 19;125(32):7080-7091. doi: 10.1021/acs.jpca.1c03746. Epub 2021 Aug 5. J Phys Chem A. 2021. PMID: 34351779 Free article.

5

Adsorption Sites on Pd Nanoparticles Unraveled by Machine-Learning Potential with Adaptive Sampling.

Tereshchenko A, Pashkov D, Guda A, Guda S, Rusalev Y, Soldatov A. Tereshchenko A, et al. Molecules. 2022 Jan 6;27(2):357. doi: 10.3390/molecules27020357. Molecules. 2022. PMID: 35056671 Free PMC article.

6

Development of a ReaxFF potential for Au-Pd.

Rusalev YV, Motseyko AV, Guda AA, Guda SA, Soldatov AV, Ter-Oganessian NV. Rusalev YV, et al. Among authors: guda sa. J Phys Condens Matter. 2022 Dec 14;35(6). doi: 10.1088/1361-648X/aca250. J Phys Condens Matter. 2022. PMID: 36368048

7

Quantitative Structural Description of Zeolites by Machine Learning Analysis of Infrared Spectra.

Skorynina AA, Protsenko BO, Usoltsev OA, Guda SA, Bugaev AL. Skorynina AA, et al. Among authors: guda sa. Inorg Chem. 2023 May 1;62(17):6608-6616. doi: 10.1021/acs.inorgchem.2c04395. Epub 2023 Apr 14. Inorg Chem. 2023. PMID: 37058157 Free PMC article.

8

Active Sites in Cr(III)-Based Ethylene Polymerization Catalysts from Machine-Learning-Supported XAS and EPR Spectroscopy.

Ashuiev A, Giorgia Nobile A, Trummer D, Klose D, Guda S, Safonova OV, Copéret C, Guda A, Jeschke G. Ashuiev A, et al. Angew Chem Int Ed Engl. 2024 Jan 2;63(1):e202313348. doi: 10.1002/anie.202313348. Epub 2023 Nov 29. Angew Chem Int Ed Engl. 2024. PMID: 37970660

9

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.

Lätsch L, Guda SA, Romankov V, Wartmann C, Neudörfl JM, Dreiser J, Berkessel A, Guda AA, Copéret C. Lätsch L, et al. Among authors: guda sa. J Am Chem Soc. 2024 Mar 20;146(11):7456-7466. doi: 10.1021/jacs.3c12831. Epub 2024 Mar 6. J Am Chem Soc. 2024. PMID: 38447178

10

Improving sensitivity of XANES structural fit to the bridged metal-metal coordination.

Abrosimov SV, Protsenko BO, Mannaa AS, Vlasenko VG, Guda SA, Pankin IA, Burlov AS, Koshchienko YV, Guda AA, Soldatov AV. Abrosimov SV, et al. Among authors: guda sa. J Synchrotron Radiat. 2024 May 1;31(Pt 3):447-455. doi: 10.1107/S1600577524002091. Epub 2024 Mar 26. J Synchrotron Radiat. 2024. PMID: 38530834 Free PMC article.

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