January 1, 2016Open Access

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

Key Points

Key points are not available for this paper at this time.

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.

AIに質問

Bookmark

View Full Paper

Cite This Study

Limas et al. (Fri,) studied this question.

synapsesocial.com/papers/69d8e0b213e0539d74bede11 https://doi.org/https://doi.org/10.1039/c6ra05507a

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Variational configuration interaction methods and comparison with perturbation theory2009 · 224 citations
2Quantitative comparison of theoretical calculations with the experimentally determined electron density distribution of formamide1978 · 56 citations
3Projector augmented-wave method1994 · 91,158 citations
4A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model1993 · 8,142 citations
5Alternating current susceptibility, high field magnetization, and millimeter band EPR evidence for a ground S = 10 state in [Mn12O12(Ch3COO)16(H2O)4].2CH3COOH.4H2O1991 · 944 citations

AIに質問

Bookmark

View Full Paper