4 papers
Design, Assessment, and Application of Machine Learning Potential Energy Surfaces
Valerii Andreichev, Sena Aydin, Kai Töpfer +2
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in…
Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
JingChun Wang, Meenu Upadhyay, Eric D. Boittier +7
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy…
Energy Relaxation of NO in Gaseous, Supercritical and Liquid Xenon and SF
Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler +1
Rotational and vibrational energy relaxation (RER and VER) of NO embedded in xenon and SF environments ranging from the gas phase to the liquid, including the supercritical…
Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
Kai Töpfer, Eric Boittier, Michael Devereux +3
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN, K and acetamide is imp…