2.6k citations · 3k across the 39 of their papers we have counts for
43 papers
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…
Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
Eric C. -Y. Yuan, Teresa Head-Gordon
Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despi…
Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite Interfaces
Sruthy K. Chandy, Mauricio Lopez Luna, Nykita Z. Rustad +6
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison t…
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…
Foundation Models for Atomistic Simulation of Chemistry and Materials
Eric C. -Y. Yuan, Yunsheng Liu, Junmin Chen +11
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pr…
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…