Fully First-Principles Surface Spectroscopy with Machine Learning

A Hybrid-DFT Study of Intrinsic Point Defects in $MX_2$ ($M$=Mo, W; $X$=S, Se) Monolayers

Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra.

First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

The Surface of Electrolyte Solutions is Stratified

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory.

Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications

Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory

Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions.