Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti<sub>3</sub>C<sub>2</sub> MXenes-Reference-Cited by-同舟云学术

Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti₃C₂ MXenes

Published:2022-10-21 Issue:11 Volume:18 Page:6920-6931
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ganeshan Karthik¹^ORCID,Khanal Rabi²,Muraleedharan Murali Gopal²,Hellström Matti³^ORCID,Kent Paul R. C.⁴^ORCID,Irle Stephan²^ORCID,van Duin Adri C. T.¹^ORCID

Affiliation:

1. Department of Mechanical Engineering, Pennsylvania State University, University Park, Pennsylvania16802, United States

2. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee37831, United States

3. Software for Chemistry and Materials B.V., Amsterdam1081HV, The Netherlands

4. Center for Nanophase Materials Sciences and Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee37831, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00771

Reference58 articles.

1. Electrochemical energy storage in a sustainable modern society

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3. A quantum model for water: Equilibrium and dynamical properties

4. Atom Tunneling in Chemistry

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