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Darwin joins the group!

February 02, 2025

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Prachi presents our statistical learning model for electron dynamics at the Symposium on Data Science and Statistics

July 04, 2021
Our Annual Review in Physical Chemistry "Vibronic and Environmental Effects in Simulations of Optical Spectroscopy" is published.

April 01, 2021

In this review article "Vibronic and Environmental Effects in Simulations of Optical Spectroscopy" we work with Liang Shi's group to outline static (normal mode based) and dynamic (trajectory based)...

Read More Our Annual Review in Physical Chemistry "Vibronic and Environmental Effects in Simulations of Optical Spectroscopy" is published.
Sapana's paper comparing static approaches for optical spectroscopy is published in J. Chem. Phys.!

February 25, 2021

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...

Read More Sapana's paper comparing static approaches for optical spectroscopy is published in J. Chem. Phys.!
Can we model the charges for water?

January 06, 2021

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...

Read More Can we model the charges for water?

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