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Changing inter-molecular spin-orbital coupling for generating magnetic field effects in phosphorescent organic semiconductors
(American Institute of Physics (AIP), 2012-01-02)
Phosphorescent organic semiconductors normally show negligible magnetic field effects in electronic and optic responses. These phenomena have been generally attributed to strong spin-orbital coupling which can dominate ...
Exact Gaussian expansions of Slater-type atomic orbitals
(John Wiley & Sons IncHobokenEUA, 2002)
An orbital localization criterion based on the theory of "fuzzy" atoms
(John Wiley & Sons Inc, 2006-12)
This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of ...
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
(Springer, 2013)
In our quest to explore molecules with chemically
significant regions where the Fukui function is negative, we
explored reactions where the frontier orbital that indicates
the sites for electrophilic attack is not the ...
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
(John Wiley & Sons Inc, 2018-07)
This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of ...
Condensation of the highest occupied molecular orbital within the electron localization function domains
(GURU NAK DEV UNIVERSITY, 2005)