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!
Madison brings experience working with Professor Makenzie Long to tackling problems in computational chemistry and Andrew brings enthusiasm for all things machine learning to tackle using all of our...
In this manuscript, we develop a novel computational approach for simulating nonlinear optical spectra in the condensed phase. Nonlinear spectroscopy techniques such as 2D electronic spectroscopy...
Welcome! Prachi recieved her Ph.D. in Applied Math at Stony Brook University and will be joining forces with Christine, Karnamohit, and Professor Harish Bhat to use data science and machine learning...
In this study published in PCCP, led by Professor Provorse Long and students at UCA, we demonstrate that the size and flexibility of the first solvation shell of alkaline earth metal ions is key to...
