Shi Research Group · Rensselaer Polytechnic Institute

Computational Materials Science

We use molecular simulation to explain how materials deform, fracture, grow and react at the atomic scale, then turn those insights into designing tougher glasses, new thin-film growth routes and better devices.

compact
clusters
linear
chains
Learn more about this model ↗
Live MD · binary Lennard-Jones mixture, ~1,000 atoms · your cursor is a local heater
Research

What we work on

Our tools are molecular dynamics, reactive force fields we develop ourselves, and increasingly machine learning and quantum optimization. We pick problems where atomic-scale mechanisms decide macroscopic behavior.

Selected work

Recent highlights

All publications
News

Latest from the group

Papers, defenses, new members and talks.

All news
Prospective students

Curious how materials work at the atomic scale?

We welcome Ph.D., M.S. and undergraduate researchers who enjoy physics, programming and asking why. No prior simulation experience is required.