Journal article
Empirical correction for PM7 band gaps of transition-metal oxides
Journal of molecular modeling, v 22(1)
01 Jan 2016
PMID: 26740097
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
A post-calculation correction is established for PM7 band gaps of transition-metal oxides. The correction is based on the charge on the metal cation of interest, as obtained from MOPAC PM7 calculations. Application of the correction reduces the average error in the PM7 band gap from similar to 3 eV to similar to 1 eV. The residual error after correction is shown to be un-correlated to the Hartree-Fock method upon which PM7 is based.
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Details
- Title
- Empirical correction for PM7 band gaps of transition-metal oxides
- Creators
- Xiang Liu - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Journal of molecular modeling, v 22(1)
- Publisher
- Springer Nature
- Number of pages
- 10
- Grant note
- Shanghai Advanced Research Institute (SARI) Drexel University
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000369312100024
- Scopus ID
- 2-s2.0-84953378982
- Other Identifier
- 991019169320604721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Biochemistry & Molecular Biology
- Biophysics
- Chemistry, Multidisciplinary
- Computer Science, Interdisciplinary Applications