4 citations · 4 across the 6 of their papers we have counts for
6 papers
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…
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
J. P. Heindel, L. Kim, M. Head-Gordon +1
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous sol…
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
Joseph P. Heindel, Selim Sami, Teresa Head-Gordon
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay…
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…