eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jul 25, 2016
- Source ID
- 10.1021/acs.jctc.6b00432
Entities
People
- Adri. C. T. Van Duin
- Efthimios Kaxiras
- Grigory Kolesov
- Md Mahbubul Islam
- Toon Verstraelen
Organizations
- Harvard University
- Pennsylvania State University
- United States Army Research Laboratory