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