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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. 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.
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
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.
25 results