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His research focuses on the study of local-structure property relationships of disordered crystals and nanocrystals using advanced x-ray and neutron diffraction techniques. In particular, he is a leader in the development of the atomic pair distribution function (PDF) method applied to complex materials. These methods are applied to the study of nanoscale structure and its role in the properties of diverse materials of interest, for example, in energy, catalysis, environmental remediation and pharmaceuticals. The approach is to use advanced x-ray, neutron and electron scattering methods, utilizing some of the world's most powerful sources, and applying advanced computation and analysis, including artificial intelligence, machine learning, and graph theoretic methods. A major activity is the study of the nanostructure inverse problem (NIP) where the goal is to obtain the 3D arrangement of atoms from structures with nanoscale atomic structures from scattering data, and the synthesis inverse problem, where the goal is to find an unknown synthesis recipe given a desired material product. These are non trivial ill-posed inverse problems that require novel applied math and computational approaches to solve.
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Ran Gu,Yevgeny Rakita,Ling Lan, Zach Thatcher, Gabrielle E. Kamm,Daniel O'Nolan,Brennan Mcbride,Allison Wustrow,James R. Neilson,Karena W. Chapman,Qiang Du,Simon J. L. Billinge
arxiv(2023)
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Journal of Materials Chemistry Cno. 15 (2021): 5267-5276
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