Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials-Reference-Cited by-同舟云学术

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

Published:2016 Issue:51 Volume:6 Page:45727-45747
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Limas Nidia Gabaldon¹²³⁴,Manz Thomas A.¹²³⁴

Affiliation:

1. Department of Chemical & Materials Engineering

2. New Mexico State University

3. Las Cruces

4. USA

Abstract

DDEC6 atomic population analysis gives excellent performance for small and large molecules, porous solids, dense solids, solid surfaces, organometallic complexes, nanoclusters, and magnetic materials.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA05507A

Reference114 articles.

1. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

2. Löwdin population analysis with and without rotational invariance

3. Natural population analysis

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

5. Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

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