Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Manz, Thomas A.; Limas, Nidia Gabaldon

doi:10.1039/c6ra04656h

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Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Manz, Thomas A., Limas, Nidia Gabaldon·2016·RSC Advances

DOI 10.1039/c6ra04656h

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We introduce a new atomic population analysis method that performs exceptionally well across an extremely broad range of periodic and non-periodic material types.

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Authors: Manz, T. A., & Limas, N. G.
Venue: RSC Advances
Publisher: Royal Society of Chemistry (RSC)
Published: 2016
Volume: 6
Issue: 53
Pages: 47771-47801
ISSN: 2046-2069 (ISSN-L)
DOI: 10.1039/c6ra04656h
OpenAlex: W2341002069
Cited by: 952
References: 4
FWCI: 20.96
Type: journal article
Language: en
Update notices: correction (2022-05-12)
Open access: closed

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Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

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