33 citations · 37 across the 8 of their papers we have counts for
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physics.chem-ph2026
ECENet: An Edge Cluster Expansion Line-Graph Neural Network
R. Allen LaCour, Teresa Head-Gordon
Machine-learned interatomic potentials (MLIPs) have emerged as a promising alternative to classical force fields and first-principles theory for predicting the properties of chemic…
physics.chem-ph2026
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
R. Allen LaCour, Ruoqi Zhao, Teresa Head-Gordon
Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often un…