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Watch video of proton transfer in malonaldehyde using a machine learning approach to density functional theory.
2017 NYU Shanghai Summer School on Machine Learning in Molecular Sciences
June 12-16, 2017 | Shanghai, China
Link from “Synced” to an article (in Chinese)
about the school. English version here.
Report on the sixth blind test of organic crystal structure prediction methods
Acta Cryst. B72, 439 (2016)
Nuclear quantum effects of hydrogen gas trapped in clathrate hydrates. Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates
Phys. Chem. Chem. Phys. 18, 32169 (2016)
International collaboration with Tuckerman group investigates anharmonic effects on lithium isotope fractionation using Feynman path integrals. Link to CNRS article (in French) about the work