MetaSimulation of NonEquilibrium Processes

The MSNEP Group


Recent News

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


January 19, 2024

New book published!

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


July 1, 2023

New NSF grant on the design of materials for CO2 reduction!

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


March 21, 2023

New DOE grant on active matter!

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


September 1, 2022

New NSF grant on ML for organic crystals!

Ordered arrays of molecules forming structures known as molecular crystals play an essential role in the pharmaceutical, agrochemical, electronics, and defense industries. Read more here.


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

On the cover of J. Am. Chem. Soc.!

The paper focuses on "Unraveling the Coupling between Demixing and Crystallization in Mixtures". Read the paper here.