Theoretical Chemistry

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    Yarkony group shows that conical intersections can impact ground state tunneling reactions, reactions that are normally treated in the standard Born-Oppenheimer (BO) approximation. (2018 JACS communication and editors choice)

Theoretical chemistry at JHU develops and applies novel methods in chemical theory and computation. Current research includes chemical reactions and spectroscopy on multiple potential energy surfaces (Yarkony), fundamental mathematical theories in molecular quantum mechanics (Silverstone), quantum scattering calculations of collisional processes (Dagdigian), nonequilibrium and multiscale chemical dynamics in complex environments (Hernandez), and electronic structure theories for heavy element chemistry (Cheng).

Groups: Yarkony, Silverstone, Dagdigian, Hernandez, Cheng.