News

Benny's paper accepted

Benny's paper has just been accepted for publication on ChemPhysChem. This is the link to the paper. In this work, we comprehensively examined the profiles of adiabat-to-diabat transformation angle of circular trajectories in 2-dimensional space within the seam space of vibrational degrees of freedom. There are two types of profiles, the Renner-Teller-type and the pseudo-Jahn-Teller-type. […]

Toby won the Tom Ziegler Award

Toby won the Tom Ziegler Awarded, which is presented by the Canadian Society for Chemistry to a scientist residing in Canada who has made an outstanding early-career contribution to theoretical and/or computational chemistry. Here is the CSC link for the award: https://www.cheminst.ca/awards/csc/ziegler/

All intramolecular singlet fission chromophores feature E(T2) < 2E(T1)

Gabby's (Guoying Yao) survey study on the relation between E(T1) and E(T2) of intramolecular singlet fission (iSF) chromophores has been accepted for publication on Photochem. Congratulations to Gabby! It is an invited article and hence the publication fee of this open-access journal has been waived. In this study, Gabby employed spin-flip time-dependent density functional theory […]

The 2E(T1) vs. E(T2) relation matters less in singlet fission

Ekadashi's paper of the first atomistic simulations on the T1T1 → T2S0 triplet fusion is accepted for publication on J. Phys. Chem. Lett. In this work, simulated the fusion for a model intramolecular singlet fission (iSF) chromophores that feature E(T2) < 2E(T1) and hence a thermodynamically favourable triplet fusion. We found that despite this thermodynamics driving […]

Ekadashi's paper on triplet-pair separation is accepted by J. Chem. Theory Comput.

Ekadashi's work on studying the triplet-pair separation after their fastest generation within the designed pyrazino[2,3-g]quinoxaline-1,4,6,9-tetraoxide intramolecular singlet fission chromophore is accepted by J. Chem. Theory Comput. Here is the link to the paper. Multireference perturbation theory calculations, diabatization, and non-adiabatic quantum dynamics simulations were performed to show that on each collision of a pair of […]

Ekadashi's paper on designing the the smallest intramolecular singlet fission chromophore with the fastest singlet fission accepted by J. Phys. Chem. Lett.

Ekadashi's paper on designing the smallest intramolecular singlet fission chromophore with the fastest singlet fission has been accepted for publication on J. Phys. Chem. Lett. The new design is obtained by introducing four N-oxyl into the anthracene pristine structure. The resultant chromophore contains only 18 non-H atoms, and exhibits an unprecedentedly fast singlet fission with […]