First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice-Reference-Cited by-同舟云学术

First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice

Published:2021 Issue:14 Volume:23 Page:8132-8180
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hofmann Oliver T.¹²³⁴⁵^ORCID,Zojer Egbert¹²³⁴⁵^ORCID,Hörmann Lukas¹²³⁴⁵^ORCID,Jeindl Andreas¹²³⁴⁵^ORCID,Maurer Reinhard J.⁶⁷⁸⁹^ORCID

Affiliation:

1. Institute of Solid State Physics

2. Graz University of Technology

3. NAWI Graz

4. 8010 Graz

5. Austria

6. Department of Chemistry

7. University of Warwick

8. Coventry

9. UK

Abstract

This work highlights the challenges and problems when modelling inorganic–organic interfaces and provides practical tips and suggestions for efficient calculations.

Funder

UK Research and Innovation

Engineering and Physical Sciences Research Council

Austrian Science Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06605B

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