Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Document Details

Document Type
Pub Defense Publication
Publication Date
Mar 08, 2018
Source ID
10.1021/acs.jpcb.8b01127

Entities

People

  • Adri. C. T. Van Duin
  • Weiwei Zhang

Organizations

  • Pennsylvania State University
  • United States Army Research Laboratory