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First-principles calculations of hybrid inorganic–organic interfaces : from state-of-the-art to best practice
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Hofmann, Oliver T., Zojer, Egbert, Hörmann, Lukas, Jeindl, Andreas and Maurer, Reinhard J. (2021) First-principles calculations of hybrid inorganic–organic interfaces : from state-of-the-art to best practice. Physical Chemistry Chemical Physics, 23 (14). 8132-8180 . doi:10.1039/d0cp06605b ISSN 1463-9076.
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WRAP-first-principles-calculations-hybrid-inorganic–organic-interfaces-Maurer-2021.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution. Download (12Mb) | Preview |
Official URL: https://doi.org/10.1039/d0cp06605b
Abstract
This work highlights the challenges and problems when modelling inorganic–organic interfaces and provides practical tips and suggestions for efficient calculations.
| Item Type: | Journal Article | |||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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| SWORD Depositor: | Library Publications Router | |||||||||
| Library of Congress Subject Headings (LCSH): | Inorganic compounds -- Synthesis, Organic compounds -- Synthesis, Density functionals, Van der Waals forces, Interfaces (Physical sciences) -- Mathematical models | |||||||||
| Journal or Publication Title: | Physical Chemistry Chemical Physics | |||||||||
| Publisher: | Royal Society of Chemistry | |||||||||
| ISSN: | 1463-9076 | |||||||||
| Official Date: | 2021 | |||||||||
| Dates: |
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| Volume: | 23 | |||||||||
| Number: | 14 | |||||||||
| Page Range: | 8132-8180 | |||||||||
| DOI: | 10.1039/d0cp06605b | |||||||||
| Status: | Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Access rights to Published version: | Open Access (Creative Commons) | |||||||||
| Date of first compliant deposit: | 18 May 2021 | |||||||||
| Date of first compliant Open Access: | 19 May 2021 | |||||||||
| RIOXX Funder/Project Grant: |
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