First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water-Reference-Cited by-同舟云学术

First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water

Published:2019-11-26 Issue:1 Volume:16 Page:224-242
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gilmore Rory A. J.¹,Dove Martin T.¹^ORCID,Misquitta Alston J.¹^ORCID

Affiliation:

1. School of Physics and Astronomy and the Thomas Young Centre for Theory and Simulation of Materials at Queen Mary University of London, London E1 4NS, U.K.

Funder

Engineering and Physical Sciences Research Council

Royal Society

Queen Mary University of London

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00819

Reference76 articles.

1. Is the Induction Energy Important for Modeling Organic Crystals?

2. Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

3. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

4. A first principles prediction of the crystal structure of C6Br2ClFH2

5. Predictions of the Properties of Water from First Principles

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