Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00621
Abstract: We have carried out a comprehensive study of the influence of electronic structure modeling and junction structure description on the first-principles calculation of the spin polarization in molecular junctions caused by the chiral induced spin… read more here.
Keywords: electronic structure; structure modeling; spin; structure ... See more keywords
Systematic investigation of the influence of electronic substituents on dinuclear gold(I) amidinates: synthesis, characterisation and photoluminescence studies.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt03795a
Abstract: Dinuclear gold(I) compounds are of great interest due to their aurophilic interactions that influence their photophysical properties. Herein, we showcase that gold-gold interactions can be influenced by tuning the electronic properties of the ligands. Therefore,… read more here.
Keywords: dinuclear gold; systematic investigation; investigation influence; gold ... See more keywords
Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1281456
Abstract: ABSTRACT Quantum chemical calculations for two TiO2 nanoparticle cluster models (rutile–(TiO2)n with n = 20, and anatase–(TiO2)n with n = 92), selected to represent different nanoparticle size regimes, are used to elucidate structural influences on… read more here.
Keywords: quantum chemical; structural influence; influence electronic; electronic properties ... See more keywords