Force field refinement for reproducing experimental infrared spectra of ionic liquids-Reference-Cited by-同舟云学术

Force field refinement for reproducing experimental infrared spectra of ionic liquids

Published:2023 Issue:29 Volume:25 Page:19882-19890
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Szabadi András¹²^ORCID,Doknic Aleksandar³^ORCID,Netsch Jonathan¹^ORCID,Pálvögyi Ádám Márk⁴^ORCID,Steinhauser Othmar¹^ORCID,Schröder Christian¹^ORCID

Affiliation:

1. Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, A-1090 Vienna, Austria

2. University of Vienna, Doctoral School in Chemistry (DoSChem), Währingerstr. 42, 1090 Vienna, Austria

3. Research Network Data Science, University of Vienna, Kolingasse 14-16, Vienna, Austria

4. Institute of Applied Synthetic Chemistry, Vienna Technical University, Vienna, Austria

Abstract

We employ polarizable molecular dynamics simulations with the newly developed FFGenOpt parametrization tool to reproduce IR spectra of several ionic liquids.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00932G

Reference66 articles.

1. Ionic-Liquid-Based Polymer Electrolytes for Battery Applications

2. Ionic-liquid materials for the electrochemical challenges of the future

3. Ionic liquids as electrolytes for Li-ion batteries—An overview of electrochemical studies

4. Pure ionic liquid electrolytes compatible with a graphitized carbon negative electrode in rechargeable lithium-ion batteries

5. Green solvents for the extraction of bioactive compounds from natural products using ionic liquids and deep eutectic solvents

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