Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field
Author:
Affiliation:
1. Center for Integrative Proteomics Research, BioMaPS Institute for Quantitative Biology and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087, United States
Funder
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct500799g
Reference85 articles.
1. Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
2. Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field
3. Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
4. Quantum mechanical force field for water with explicit electronic polarization
5. A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields
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