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

Nidia Gabaldon Limas; Thomas A. Manz

doi:10.1039/c6ra05507a

journal article Jan 01, 2016

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

Nidia Gabaldon Limas Thomas A. Manz

RSC Advances Vol. 6 No. 51 pp. 45727-45747 · Royal Society of Chemistry (RSC)

View at Publisher Save 10.1039/c6ra05507a

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.

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Details

Published: Jan 01, 2016
Vol/Issue: 6(51)
Pages: 45727-45747

Authors

N

Nidia Gabaldon Limas

Department of Chemical & Materials Engineering; New Mexico State University; Las Cruces; USA

T

Thomas A. Manz

Department of Chemical & Materials Engineering; New Mexico State University; Las Cruces; USA

Cite This Article

Nidia Gabaldon Limas, Thomas A. Manz (2016). Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials. RSC Advances, 6(51), 45727-45747. https://doi.org/10.1039/c6ra05507a

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

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