A DLPNO‐CCSD (T) benchmarking study of intermolecular interactions of ionic liquids-Reference-Cited by-同舟云学术

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A DLPNO‐CCSD (T) benchmarking study of intermolecular interactions of ionic liquids

Published:2021-10-23 Issue:2 Volume:43 Page:106-120
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Seeger Zoe L.¹,Izgorodina Ekaterina I.¹^ORCID

Affiliation:

1. School of Chemistry Monash University Clayton Victoria Australia

Funder

University of Western Australia

National Computational Infrastructure

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26776

Reference49 articles.

1. Trends in Two- and Three-Body Effects in Multiscale Clusters of Ionic Liquids

2. Ab initio molecular dynamics simulations of a binary system of ionic liquids

3. Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids

4. Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids

5. Cluster approach to the prediction of thermodynamic and transport properties of ionic liquids

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1. Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes;The Journal of Chemical Physics;2024-08-06

2. Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation;WIREs Computational Molecular Science;2024-03

3. Unraveling the atmospheric oxidation mechanism and kinetics of naphthalene: Insights from theoretical exploration;Chemosphere;2024-03

4. Unravelling ionic liquid solvent effects for a non-polar Cope rearrangement reaction;Physical Chemistry Chemical Physics;2024

5. MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations;Journal of Chemical Theory and Computation;2023-06-20

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