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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 duality of UiO-67-Pt MOFs: connecting treatment conditions and encapsulated Pt species by operando XAS.
Braglia L, Borfecchia E, Martini A, Bugaev AL, Soldatov AV, Øien-Ødegaard S, Lønstad-Bleken BT, Olsbye U, Lillerud KP, Lomachenko KA, Agostini G, Manzoli M, Lamberti C. Braglia L, et al. Among authors: bugaev al. Phys Chem Chem Phys. 2017 Oct 18;19(40):27489-27507. doi: 10.1039/c7cp05185a. Phys Chem Chem Phys. 2017. PMID: 28975938 Free article.
Effect of Molecular Guest Binding on the d-d Transitions of Ni2+ of CPO-27-Ni: A Combined UV-Vis, Resonant-Valence-to-Core X-ray Emission Spectroscopy, and Theoretical Study.
Gallo E, Gorelov E, Guda AA, Bugaev AL, Bonino F, Borfecchia E, Ricchiardi G, Gianolio D, Chavan S, Lamberti C. Gallo E, et al. Among authors: bugaev al. Inorg Chem. 2017 Dec 4;56(23):14408-14425. doi: 10.1021/acs.inorgchem.7b01471. Epub 2017 Oct 4. Inorg Chem. 2017. PMID: 28976176 Free article.
Theory as a driving force to understand reactions on nanoparticles: general discussion.
Arrigo R, Badmus K, Baletto F, Boeije M, Brinkert K, Bugaev A, Bukhtiyarov V, Carosso M, Catlow R, Chutia A, Davies P, de Leeuw N, Dononelli W, Freund HJ, Friend C, Gates B, Genest A, Hargreaves J, Hutchings G, Johnston R, Lamberti C, Marbaix J, Miranda CR, Odarchenko Y, Richards N, Russell A, Selvam P, Sermon P, Shah P, Shevlin S, Shozi M, Skylaris CK, Soulantica K, Torrente-Murciano L, Trunschke A, van Santen R, Verga LG, Whiston K, Willock D. Arrigo R, et al. Faraday Discuss. 2018 Sep 3;208(0):147-185. doi: 10.1039/c8fd90013b. Faraday Discuss. 2018. PMID: 30094439 No abstract available.
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.
35 results