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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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Official URL: https://doi.org/10.1039/d0cp06605b

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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
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre
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:
DateEvent
2021Published
5 March 2021Available
5 March 2021Accepted
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:
Project/Grant IDRIOXX Funder NameFunder ID
EP/R029431/1Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
MR/S016023/1UK Research and Innovationhttp://dx.doi.org/10.13039/100014013

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