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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. Among authors: bugaev 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.
The challenges of characterising nanoparticulate catalysts: general discussion.
Arrigo R, Badmus K, Baletto F, Boeije M, Bowker M, Brinkert K, Bugaev A, Bukhtiyarov V, Carosso M, Catlow R, Chanerika R, Davies PR, Dononelli W, Freund HJ, Friend C, Gallarati S, Gates B, Genest A, Gibson EK, Hargreaves J, Helveg S, Huang H, Hutchings G, Irvine N, Johnston R, Lai S, Lamberti C, Macginley J, Marchant D, Murayama T, Nome R, Odarchenko Y, Quinson J, Rogers S, Russell A, Said S, Sermon P, Shah P, Simoncelli S, Soulantica K, Spolaore F, Tooze B, Torrente-Murciano L, Trunschke A, Willock D, Zhang J. Arrigo R, et al. Faraday Discuss. 2018 Sep 3;208(0):339-394. doi: 10.1039/c8fd90014k. Faraday Discuss. 2018. PMID: 30095830 No abstract available.
33 results