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Charges and Polarization Without QM

Goddard, William A., III (2021) Charges and Polarization Without QM. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1073-1077. ISBN 978-3-030-18777-4. https://resolver.caltech.edu/CaltechAUTHORS:20210127-070440795

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Abstract

MD requires charges, but the only way to assign charges was to do QM, which is totally impractical for most materials problems. For proteins and DNA, one can limit the calculation to the monomers (or better trimers). Tony Rappe and I solved this problem in 1991. Saber Naserifar and I extended to polarization in 2017.


Item Type:Book Section
Related URLs:
URLURL TypeDescription
https://doi.org/10.1007/978-3-030-18778-1_46DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-070440795
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210127-070440795
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107739
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 19:13
Last Modified:27 Jan 2021 19:13

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