To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water-Reference-Cited by-同舟云学术

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To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water

Published:2024-05-31 Issue:23 Volume:15 Page:6081-6091
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

O’Neill Niamh¹²³^ORCID,Shi Benjamin X.¹³^ORCID,Fong Kara¹³^ORCID,Michaelides Angelos¹³^ORCID,Schran Christoph²³^ORCID

Affiliation:

1. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

2. Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom

3. Lennard-Jones Centre, University of Cambridge, Trinity Ln, Cambridge CB2 1TN, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Deutsche Forschungsgemeinschaft

Gates Cambridge Trust

Schmidt Futures

Alexander von Humboldt-Stiftung

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.4c01030

Reference103 articles.

1. Electrolyte design implications of ion-pairing in low-temperature Li metal batteries

2. Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

3. Historical development and novel concepts on electrolytes for aqueous rechargeable batteries

4. Regulating Anions in the Solvation Sheath of Lithium Ions for Stable Lithium Metal Batteries

5. The effect of hydration number on the interfacial transport of sodium ions

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1. Ab Initio Simulation of Liquid Water without Artificial High Temperature;Journal of Chemical Theory and Computation;2024-09-02

2. PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution;Journal of Chemical Theory and Computation;2024-07-18

3. Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI;Physical Chemistry Chemical Physics;2024

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