Now showing items 1-4 of 4
Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms
In this Review article, a survey is given for theoretical studies in the subject of singlet fission. Singlet fission converts one singlet exciton to two triplet excitons. With the doubled number of excitons and the longer ...
Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks
(AIP Publishing, 2019-06-21)
We use MRSF-TDDFT and NEVPT2 methods to design singlet fission chromophores with the building blocks of cyclic (alkyl)(amino)carbenes (CAACs). CAAC dimers with C2, C4, and p-phenylene spacers are considered. The substitutions ...
Controlling thermal stability and volatility of organogold(I) compounds for vapour deposition with complementary ligand design
Atomic layer deposition (ALD) of gold is being studied by multiple research groups, but to date no process using non-energetic oxidizing co-reactants has been demonstrated. In order to access milder co-reactants, precursors ...
General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: problems that involve A-type states and a-type vibrations
In this work, we derive expansion formulas up to arbitrary order in vibrational coordinates for the tetrahedral and octahedral vibronic Hamiltonians that involve A-type states and a-type vibrations. The root-branch approach ...