Molecular vibrations from cNEO: Paper published in 2021 JCP Emerging Investigators Special Collection

This paper is published fast. Both reviewers gave very positive comments. The accurate vibrational frequencies from cNEO Hessian are still surprising to most people. Nuclear quantum effects could be more important than anharmonicity!

One reviewer asked if we can apply our cNEO energy surface to MD, and that is exactly what we are doing right now! Preliminary results on water look very promising. 🙂

P.S.  We still need more talented people in our group.