Multicolor 3D Orbital Tracking.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202204726
Abstract: Feedback-based single-particle tracking (SPT) is a powerful technique for investigating particle behavior with very high spatiotemporal resolution. The ability to follow different species and their interactions independently adds a new dimension to the information available… read more here.
Keywords: modality; orbital tracking; multicolor orbital; particle ... See more keywords
Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00553
Abstract: The ab initio molecular dynamics (AIMD) method provides a computational route for the real-time simulation of reactive chemistry. An often-overlooked capability of this approach is the opportunity to examine the electronic evolution of a chemical… read more here.
Keywords: molecular dynamics; orbital tracking; electronic structure; adiabatic molecular ... See more keywords