Publication
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods
Efficient O-demethylation of lignin-derived aromatic compounds under moderate conditions
Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
Our first JACS paper: Molecular dynamics based on cNEO-DFT energy surface
In this paper, we combined two theories we developed in our group: cNEO-DFT and CMES-MD and used cNEO-DFT energy as the CMES for molecular dynamics (MD) simulations. We call the new MD method cNEO-MD. On …
Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects
Incorporating Nuclear Quantum Effects in Molecular Dynamics
After months of hard work, we finally finished this paper! We believe it is a super important paper because nuclear quantum effects, including zero point effects and tunneling effects, can now be incorporated in molecular …
New paper published in JPCL on accurately and efficiently identifying plasmons in molecules
We introduced a metric named plasmon character index (PCI) to identify plasmons. It is consistent with previous understandings and previous theory, and the advantage of PCI is in both its accuracy and efficiency. This is …
Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules
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 …