Simulating the full spin manifold of triplet‐pair states in a series of covalently linked TIPS‐pentacenes
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27475
Abstract: Combined density functional theory and multireference configuration interaction methods have been used to elucidate singlet fission (SF) pathways and mechanisms in three regioisomers of side‐on linked pentacene dimers. In addition to the optically bright singlets… read more here.
Keywords: pair states; triplet pair; spin manifold; full spin ... See more keywords
Development of the Time-Independent Methods for the Cl + H2/F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin-Orbit Characteristics.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00161
Abstract: Recently, a combined study of high-resolution molecular crossed beam experiment and accurate full-dimensional time-dependent theory, including full spin-orbit characteristics on the effect of electronic spin and orbital angular momenta in the F + HD reaction,… read more here.
Keywords: reaction; time; full spin; spin orbit ... See more keywords
Structural Sequencing of Oligopeptides Aided by 1H Iterative Full-Spin Analysis.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of natural products"
DOI: 10.1021/acs.jnatprod.7b00207
Abstract: This report describes an approach using 1H NMR iterative full-spin analysis (HiFSA) to extract definitive structural information on unknown peptides from 1D 1H NMR data. By comparing the experimental data and HiFSA fingerprint of a… read more here.
Keywords: full spin; analysis; hifsa; spin ... See more keywords