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However, conventional analytical fitting of QENS spectra often fails to uniquely determine the underlying dynamics. The flexibility of simplified line-shape models can make spectra generated by distinct physical processes statistically indistinguishable, leading to an ambiguous or inaccurate mechanistic interpretation. By integrating molecular dynamics simulations, physically derived Q-dependent scattering models, Bayesian model discrimination, and polarization analysis, we demonstrate that QENS can, for the first time, resolve anisotropic rotational motion in liquid benzene, a prototypical aromatic molecule relevant to microporous catalysis. The extracted spinning and tumbling diffusion coefficients suggest stronger anisotropy than previously recognized. This integrated, Bayesian evidence-based analytical framework defines a new paradigm for QENS, enabling direct resolution of the rotational and translational dynamics that govern molecular interactions and transport: the fundamental processes and rate-limiting steps in confined hydrocarbon catalysis.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01399","type":"journal-article","created":{"date-parts":[[2026,7,9]],"date-time":"2026-07-09T14:20:16Z","timestamp":1783606816000},"page":"8411-8418","source":"Crossref","is-referenced-by-count":1,"title":["Lost in Translation: Simulation-Informed Bayesian\nInference Improves Characterization of Molecular Motion from Neutron\nScattering"],"prefix":"10.1021","volume":"17","author":[{"given":"Harry","family":"Richardson","sequence":"first","affiliation":[{"name":"University of Bristol , , Cantock\u2019s Close , ,","place":["Bristol, U.K., BS8 1TS"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kit","family":"McColl","sequence":"additional","affiliation":[{"name":"University of Oxford , , Parks Road , ,","place":["Oxford, U.K., OX1 3PH"]},{"name":"The Faraday Institution , Quad One, Harwell Science and Innovation Campus , ,","place":["Didcot, U.K., OX11 0RA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"G\u00f8ran J.","family":"Nilsen","sequence":"additional","affiliation":[{"name":"ISIS Pulsed Neutron and Muon Facility , , ,","place":["Didcot, U.K., OX11 0QX"]},{"name":"University of Stavanger , , ,","place":["Stavanger, Norway, 4036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8326-3097","authenticated-orcid":true,"given":"Jeff","family":"Armstrong","sequence":"additional","affiliation":[{"name":"ISIS Pulsed Neutron and Muon Facility , , ,","place":["Didcot, U.K., OX11 0QX"]},{"name":"University of Bath , , Claverton Down , ,","place":["Bath, U.K., BA2 7AY"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3381-5911","authenticated-orcid":true,"given":"Andrew R.","family":"McCluskey","sequence":"additional","affiliation":[{"name":"University of Bristol , , Cantock\u2019s Close , ,","place":["Bristol, U.K., BS8 1TS"]},{"name":"Diamond Light Source , Harwell Campus , ,","place":["Didcot, U.K., OX11 0DE"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,9]]},"reference":[{"key":"2026073010063039100_cit1","doi-asserted-by":"publisher","first-page":"17294","DOI":"10.1039\/C6CP01151A","article-title":"Methanol diffusion in zeolite HY:\na combined quasielastic neutron scattering and molecular dynamics\nsimulation study","volume":"18","author":"O\u2019Malley","year":"2016","journal-title":"Phys. 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