DFT and spatial confinement: a benchmark study on the structural and electrical properties of hydrogen bonded complexes-Reference-Cited by-同舟云学术

DFT and spatial confinement: a benchmark study on the structural and electrical properties of hydrogen bonded complexes

Published:2019 Issue:31 Volume:21 Page:17253-17273
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kozłowska Justyna¹²³⁴^ORCID,Lipkowski Paweł¹²³⁴^ORCID,Roztoczyńska Agnieszka¹²³⁴^ORCID,Bartkowiak Wojciech¹²³⁴^ORCID

Affiliation:

1. Department of Physical and Quantum Chemistry

2. Wrocław University of Science and Technology

3. PL-50370 Wrocław

4. Poland

Abstract

A set of 37 exchange correlation functionals, representing different DFT approximations, was evaluated on a difficult playground represented by the L&NLO properties as well as structural parameters of the spatially confined hydrogen bonded dimers.

Funder

Ministerstwo Nauki i Szkolnictwa Wyższego

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP02714A

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