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. […]
News
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 […]
The unified Hamiltonian formalism of spin-orbit Jahn-Teller and pseudo-Jahn-Teller
The paper for deriving the titled formalism has been accepted by J. Chem. Theory Comput. This is the link of the paper. It is first-authored by Dr. Ekadashi Pradhan. Congratulations, Eka! Here are the excerpts of the reviewers' comments: " ... this article in an important and lasting contribution to the literature on the JT […]
Our collaboration work with Christine Le accepted by JACS
Our collaboration study with Professor Christine Le was just accepted by J. Am. Chem. Soc. In this work, Ekadashi performed density functionary theory calculations to investigate the mechanism of the BF3-catalyzed intramolecular fluorocarbamoylation of alkynes.
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 […]
The 25th International Symposium on the Jahn-Teller Effect and Related Phenomena
The 25th International Symposium on the Jahn-Teller Effect and Related Phenomena will be held online on May 14-18, 2023, and hosted by York University. Toby was elected to be the Chairman of the Organizing Committee. Please see the formal announcement below for more details.
Dylan defended his thesis
On September 27, Dylan successfully defended his MSc thesis, "Design of singlet fission chromophores by the introduction of N-Oxyl fragments." Congratulations to Dylan!
