560 citations · 3.5k across the 52 of their papers we have counts for
3 papers · 1 filter
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
Nicholas I. Hausman, Joseph Kelly, Michael S. Chen +5
Two-dimensional electronic spectroscopy (2DES) offers unique insights into the coupling between electronic and nuclear motion and dynamics, making it a key technique in diverse fie…
Path Integral Methods in Atomistic Modelling: An Introduction
Michele Ceriotti, David E. Manolopoulos, Thomas E. Markland +1
This book provides an introduction to path integral methods and their application to modeling atomistic processes. The book covers both the foundational theory and recently develop…
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
Peter Eastman, Evan Pretti, Thomas E. Markland
The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model fo…