Welcome to Tao Zeng’s Computational Chemistry Group!

We use theoretical tools to investigate interesting chemistry problems. Our research interest includes vibronic interactions, relativistic effects, microscopic superfluidity, excited state chemistry, organic electronics, and radical chemistry. Please see the research page for more details. We are currently recruiting undergraduate research students, graduate students, and postdocs. Please feel free to contact Toby if you are interested. Undergraduate students who would like to do 4908 research in this group should have finished taking CHEM 3101 and 3102, and should contact Toby no later than May for starting research in September.




July 2019: Achini successfully defended her thesis on July 24. Congratulations to her!

August 2018: Rob’s paper on tetrahedral Jahn-Teller formalism has been accepted for publication on Chem. Phys. Congratulations to Rob!

March 2018: Riley and Rob’s paper of their 4908 projects on tetragonal Jahn-Teller formalism has been accepted for publication on PCCP prior to their defences. Congratulations to Riley and Rob!

February 2018: Our review article on theoretical studies of singlet fission is highlighted as a Very Important Paper (VIP) by ChemPlusChem.









February 2018: Colin’s paper of his 4908 project in collaboration with Professor Tsopmo is accepted for publication on Food. Chem. Congratulations to Colin!

April 2017: Our paper of a diabatization protocol that includes spin-orbit coupling is published on JCP. It can describe subtle geometry dependence of SOC at the magnitude of cm-1, and has been implemented into a development version of GAMESS-US.

March 2017: Our paper of the general expansion of the (E + A) x (e + a) vibronic Hamiltonian of systems with trigonal symmetry is published on PCCP. It covers 153 (E + A) x (e + a) type problems in 6 point groups. See whether any of them meets your need. This paper is highlighted as one of the 2017 PCCP HOT Articles.







August 2016: Dr. Issaka Seidu joined our group as a postdoc researcher. Welcome!

August 2016: Laurence’s paper of his 4908 project is accepted for publication on J. Phys. Chem. A. Congratulations to Laurence!




Multi Configuration Time Dependent Hartree