activity
20132024
most citedCatching Conical Intersections in the Act; Monitoring Transient Electronic Coherences by Attosecond Stimulated X-Ray Raman Signals

167 citations · 566 across the 17 of their papers we have counts for

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Showing 2019Show all

2 papers · 1 filter

physics.chem-ph2019★ 1 cited

Accurate Prediction of Chemical Shifts for Aqueous Protein Structure for "Real World" Cases using Machine Learning

Jie Li, Kochise C. Bennett, Yuchen Liu +2

Accurate prediction of NMR chemical shifts can in principle help refine aqueous solution structure of proteins to the quality of X-ray structures. We report a new machine learning…

physics.chem-ph2019★ 2 cited

A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

Shuai Liu, Jie Li, Kochise C. Bennett +6

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data repr…