News

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 […]

One-electron spin-orbit Jahn-Teller and pseudo-Jahn-Teller Hamiltonian formalism.

James' paper, titled "Unified one-electron Hamiltonian formalism of spin-orbit Jahn-Teller and pseudo-Jahn-Teller problems in axial symmetries", has been accepted for publication on J. Chem. Phys. Since spin-orbit interaction is mostly a one-electron operator, with the two-electron spin-orbit interaction being incorporated in the effective core-valence shielding, the derived formalism essentially covers all spin-orbit vibronic problems for […]

A unified formalism of Jahn-Teller and pseudo-Jahn-Teller Hamiltonians.

James' paper has just been accepted by J. Chem. Theory Comput. We derived a unified formalism of Jahn-Teller, pseudo-Jahn-Teller, and Renner-Teller Hamiltonians for all axial symmetries. The formalism has been incorporated in the a Python program, VHEGEN2.0. Henceforth, all expansion formulas of vibronic Hamiltonian operators for axial symmetries, from C1 to D∞h, can be generated […]