25 citations · 52 across the 12 of their papers we have counts for
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physics.chem-ph2024★ 10 cited
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…
physics.chem-ph2024★ 3 cited
Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
Eric Boittier, Kai Töpfer, Mike Devereux +1
A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose posi…