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Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. (2024)

First Author: Ahart CS

Attributed to: Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC) funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.4c00371

PubMed Identifier: 39013589

Publication URI: http://europepmc.org/abstract/MED/39013589

Type: Journal Article/Review

Volume: 20

Parent Publication: Journal of chemical theory and computation

Issue: 15

ISSN: 1549-9618