7 papers
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
Nicholas I. Hausman, Joseph Kelly, Michael S. Chen +6
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…
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos +5
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydro…
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…
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…
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
Annina Z. Lieberherr, Joseph Kelly, Johan E. Runeson +2
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we dev…
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
Joseph Kelly, Frank Hu, Arianna Damiani +10
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other…