Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Author:

Lee Louis P.1,Limas Nidia Gabaldon2,Cole Daniel J.3,Payne Mike C.1,Skylaris Chris-Kriton4,Manz Thomas A.2

Affiliation:

1. TCM Group, Cavendish Laboratory, 19 JJ Thomson Ave, Cambridge CB3 0HE, United Kingdom

2. Chemical & Materials Engineering Department, New Mexico State University, Las Cruces, New Mexico 88003-8001, United States

3. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States

4. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

Funder

European Commission Directorate-General for Research and Innovation

Engineering and Physical Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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