MetaSimulation of NonEquilibrium Processes

The MSNEP Group


Recent News

May 20, 2025

New paper published in Nano X!

Read the paper here: Advancing the design of gold nanomaterials with machine-learned potentials


October 9, 2024

AI & ML for Physics and Chemistry in the news!

Computations, AI, and ML were in the news with the announcement of the Nobel Prizes in Physics and in Chemistry. Read more about the awards and Dr. Delhommelle's reaction in Scientific American and in the Wall Street Journal.


September 7, 2024

New paper as an Editor's pick in JCP!

Read the paper here: Accelerated convergence via adiabatic sampling for adsorption and desorption processes


February 28, 2025

New grant on electrically-driven reflection biomimicry!

We develop new strategies to design electrocatalysts from metal nanoclusters and pristine graphene for electrochemical CO2 reduction. Read more here.


October 31, 2024

New ACS PRF grant on generative AI!

We develop new strategies based on generative AI to design inhibitors to prevent aggregation processes.


August 15, 2024

DOE project on active matter renewed!

Living systems have the unique ability to form hierarchical assemblies, in which individual constituents can perform tasks cooperatively and emergently. Read more here.


AI/ML & Stat. Mech. book published!

Read the book here. Molecular Networking: Statistical Mechanics in the Age of AI and Machine Learning


Our first book is now available!

A Mole of Chemistry: An Historical and Conceptual Approach to Fundamental Ideas in Chemistry is intended for students in their undergraduate years who need to learn the basics of chemistry. The book makes use of context found in history, philosophy and the arts to better understand their developments, and with as few mathematical equations as possible. Read more here.


On the cover of Physical Review Letters!

Our work sheds light on the "Unusual Crystallization Behavior Close to the Glass Transition". Read the paper here