A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations
Author:
Affiliation:
1. Universität Basel, Departement Chemie, Klingelbergstrasse 80, CH-4056 Basel,Switzerland
2. NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
Funder
Swiss National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct500511t
Reference58 articles.
1. Do electrostatic interactions predict structures of van der Waals molecules?
2. An effective fragment method for modeling solvent effects in quantum mechanical calculations
3. Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison withab initio SCF computations
4. Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence
5. Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations
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