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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 aa. J Phys Condens Matter. 2022 Dec 14;35(6). doi: 10.1088/1361-648X/aca250. J Phys Condens Matter. 2022. PMID: 36368048
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.
46 results