For our annual ccCAT retreat for the UC Merced theoretical chemistry community, we had talks by Vince, Prachi, and Andrew about machine learning basics, and an awesome presentation by Prof. Mario...
In this study led by Tim and initiated by Duncan's investigation into the spectra of methylene blue during his summer visit, we worked with Angus Dunnett and Alex Chin to use their TEDOPA methods to...
Abigail's interests include studies of transition metal complexes, catalysis, machine learning potentials, and reaction mechanisms. She earned her B.S. in Chemistry from KNUST, Ghana.
In this JCP paper, Sapana worked with high school ACS SEED student Stacey Conley on computing Franck-Condon spectra in explicit solvent environments to compare three different approaches for modeling...
In this collaborative paper published in JCTC with the Shi group, we systematically assess various electronic structure methods and charge models for assigning partial atomic charges to isolated...
Our paper, now published in the International Journal of Dynamics and Control, describes how we develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series...
Christine teams up with Xiaosong Li, Niri Govind, Ken Lopata, and Eugene DePrince for this Chem. Rev. article. Read all about TDHF, TDDFT, TD-CI, TD-CC, TD-CAS!