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Exploring two-state reactivity pathways in the cycloaddition reactions of triplet methylene
(AMERICAN CHEMICAL SOCIETY, 2005)
Exploring two-state reactivity pathways in the cycloaddition reactions of triplet methylene
(AMERICAN CHEMICAL SOCIETY, 2005)
Electrophilicity and spin polarization of simple substituted silylenes
(ELSEVIER, 2006-11-11)
The philicity indices, omega(N), and omega(+)(S), characterize a charge transfer process occurring at constant spin number, and the spin polarization for a process at constant number of electrons, respectively. These ...
Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
(ELSEVIER, 2006-02-15)
A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and ...
Wave function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compoundJOURNAL OF CHEMICAL PHYSICSJ CHEM PHYS
(AMERICAN INSTITUTE OF PHYSICS, 2017)