Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00104
Abstract: In projection-based embedding (PbE) the subsystem partitioning of a chemical system is based on localized orbitals. We demonstrate how the localization step can lead to inconsistent orbital spaces along reaction paths, with severe consequences for… read more here.
Keywords: orbital alignment; reaction paths; projection based; based embedding ... See more keywords
Electrostatic Fermi level tuning in large-scale self-assembled monolayers of oligo(phenylene-ethynylene) derivatives.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale horizons"
DOI: 10.1039/d2nh00241h
Abstract: Understanding and controlling the orbital alignment of molecules placed between electrodes is essential in the design of practically-applicable molecular and nanoscale electronic devices. The orbital alignment is highly determined by the molecule-electrode interface. Dependence of… read more here.
Keywords: molecule electrode; self assembled; assembled monolayers; orbital alignment ... See more keywords