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Theoretical Chemists Get Dirty

September 18, 2023

Who says that theorists aren't handy? We just changed a flat tire!

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Collaboration with Nandini Ananth on GPU-Accelerated NAMD published in JCP

August 28, 2024

This JCP article showcases our work collaborating with Nandini Ananth's group to accelerate the LSC-IVR nonadiabatic dynamics method by developing an interface with TeraChem. Code available on GitHub...

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Time for Ajay to defend his Ph.D.!

July 31, 2024
Ajay's paper is published in JCP

July 29, 2024

This manuscript compares simulated absorption and fluorescence spectra employing the nuclear ensemble approach that captures chromophore-solvent interactions, the implicit solvent Franck-Condon...

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Undergrad Joe Kelleher joins the group

July 15, 2024

Undergrad Chem major Joe Kelleher joins the group, working this summer through the UROC program. After only one month of research, Joe presents his work at the Mercury conference, explaining how...

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