Orthogonally Constrained Orbital Optimization: Assessing Changes of Optimal Orbitals for Orthogonal Multireference States.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01144
Abstract: The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbital optimization to produce state-specific orbitals. The approach… read more here.
Keywords: constrained orbital; assessing changes; orthogonally constrained; optimization assessing ... See more keywords
Assessing changes in the expression levels of cell surface proteins with a turn-on fluorescent molecular probe.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical communications"
DOI: 10.1039/d0cc07095e
Abstract: Tri-nitrilotriacetic acid (NTA)-based fluorescent probes were developed and used to image His-tagged-labelled outer membrane protein C (His-OmpC) in live Escherichia coli. One of these probes was designed to light up upon binding, which provided the… read more here.
Keywords: assessing changes; expression; changes expression; expression levels ... See more keywords