33 citations · 37 across the 8 of their papers we have counts for
6 papers · 1 filter
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…
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…
Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
Ruoqi Zhao, Hengyuan Shen, R. Allen LaCour +3
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil cha…
The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
R. Allen LaCour, Joseph P. Heindel, Ruoqi Zhao +1
A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. How…
Water Structure and Electric Fields at the Interface of Oil Droplets
Lixue Shi, R. Allen LaCour, Xiaoqi Lang +3
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental c…
The Role of Charge in Microdroplet Redox Chemistry
Joseph P. Heindel, R. Allen LaCour, Teresa Head-Gordon
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically…