Theoretical and computational chemistry plays a central role by connecting fundamental physical ideas to experimental observables. This is achieved using a combination of quantum mechanics, classical mechanics, statistical mechanics, and data science approaches, with the length-scales and timescales of interest determining the appropriate tool. The applications are wide-ranging, from understanding the interactions and behavior of molecules, designing new materials, providing a mechanistic understanding of complex systems including biomolecules, quantum computing, and many others.
The theoretical chemistry institute (TCI) at UW-Madison’s chemistry department consists of labs with a broad range of research interest, including electronic structure, statistical mechanics, computer simulation, artificial intelligence, polymer physics, quantum dynamics, quantum computing, computational materials science, biophysics, and drug discovery. All the chemistry labs in the TCI are on the same floor of the chemistry building, which creates a collaborative environment among research groups.
Our Graduate Programs
Theoretical/Computational Faculty
Xuhui Huang
Credentials: Director, Theoretical Chemistry Institute
Position title: Hirschfelder Chair in Theoretical Chemistry, Professor of Chemistry
Email:
xhuang448
Our research is in the area of Theoretical Chemistry and Molecular Biophysics. The operation of biological molecules is a highly dynamic process that relies on numerous functional conformational changes. We are interested in elucidating the dynamics of these conformational changes by developing new methods based on statistical mechanics that can bridge the gap between experiments and atomistic molecular dynamics (MD) simulations.
Yuan Ping
Position title: Associate Professor
Email:
yping3
Yuan Ping received her B.Sc. degree from University of Science and Technology of China in 2007, Ph.D. from UC Davis in 2013, and materials postdoctoral fellow at Caltech in 2016. Afterward she was assistant professor in…
JR Schmidt
Position title: Professor of Chemistry, Associate Chair for the Undergraduate Program
Email:
schmidt
Micheline Soley
Position title: Assistant Professor of Chemistry
Email:
msoley
EDUCATION PhD, Harvard 2020 Yale Quantum Institute Postdoctoral Fellow VIEW PUBLICATIONS RESEARCH DESCRIPTION Quantum Computing Algorithms and Exact Quantum Dynamics. A key problem in theoretical chemistry today is the “curse of dimensionality,” which refers to…
Reid Van Lehn
Position title: Associate Professor
Email:
vanlehn
B.S. and Ph.D., Materials Science and Engineering, Massachusetts Institute of Technology Position title: Hunt-Hougen Associate Professor of Chemical and Biological Engineering Associate Professor of Chemistry Reid is the Hunt-Hougen Associate Professor in the Department of…
Arun Yethiraj
Position title: V. W. Meloche-Bascom Professor of Chemistry
Email:
yethiraj
Theoretical/Computational Labs
Huang Laboratory
The main goal of the Huang Lab is to understand and manipulate biomolecular dynamics by developing and applying novel statistical mechanics-based methods that can bridge the gap between experiments and simulations.
Schmidt Group
The Schmidt Group applies computational approaches to study complex materials, often with direct applications to problems of relevance to energy and fuels.
Soley Group
The Soley Group pursues research at the intersection of chemistry, physics, applied mathematics, and computer science with a particular interest in ultracold chemistry, quantum computing algorithms, quantum reflection, and PT symmetry.
Yang Group
The Yang Group's research focuses on theoretical and computational chemistry, with two primary areas of interest: 1) developing hardcore theoretical methods in multicomponent quantum chemistry and 2) applying these methods to chemical, biological, and materials systems.
Yethiraj Group
The Yethiraj Group research focuses on theoretical studies of soft condensed matter.
Ping Group (Affiliate)
The Ping Group’s research focuses on developing theoretical and computational methods such as many-body perturbation theory and first-principles open quantum dynamics based on density-matrix formalism, to understand and predict materials’ properties including optoelectronic, excitonic, and …
Van Lehn Group (Affiliate)
The Van Lehn Group uses molecular simulations and data-centric methods to characterize, predict, and engineer the behavior of synthetic and biological soft materials for applications relevant to human health, sustainability, and energy.