Our present research activities focus on non-equilibrium processes, which range from heterogeneous catalysis to thermal energy transport and conversion in complex systems. We combine traditional all-atom molecular dynamics, electronic structure theory, and rare events techniques, toward a comprehensive theoretical approach able to cover several time and length scales.


We study chemical reactions at surfaces with first principles static and molecular dynamics methods based on density functional theory.


Our simulations unravel the molecular structure of ice surfaces and the rates and underlying mechanism of ice nucleation at different conditions


Molecular modeling provides an essential insight into phonon transport at the nanoscale which turns out essential to design novel nanophononic devices and nanomaterials with tailored thermal conductivity.


We develop and apply numerical tools to simulate vibrational spectra of liquids, providing a compelling molecular interpretation of experiments


Through a mindful combination of state-of-the-art machine learning techniques and atomistic modeling, numerical simulations provide guidance to materials design.


Dr. Davide Donadio

Group Leader

Dr. Shunda Chen

Postdoctoral Associate

Dr. Shruba Gangopadhyay

Postdoctoral Associate

Giuseppe Barbalinardo

Graduate Student Researcher

Charlie Sievers

Graduate Student Researcher

Jessi Hartman

Undergraduate Research Assistant

Matthew Han

Undergraduate Research Assistant

Yvonne Rodriguez

Undergraduate Research Assistant

Alexander Patch

Undergraduate Research Assistant


Most recent publications

Contact us

For more information, contact us using the form here. If you want to stop by, we are located in the Department of Chemistry. University of California Davis, One Shields Ave. Davis, 95616, CA.

Current Openings

We welcome enthusiastic graduate and undergraduate students. Our group is very multidisciplinary with members and alumni from Physics, Applied Physics, Physical, Inorganic, and Organic Chemistry, Electrical Engineering, Chemical Engineering, Materials Science, and Bioengineering. The group atmosphere is very friendly, cooperative, and motivated. Send us an email through the contact form to receive information about available positions.