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Center for Chemical Computation and Theory (ccCAT): developing code and methods for chemical challenges

October 01, 2018

The Department of Energy has funded UC Merced's Center for Chemical Computation and Theory (ccCAT). Theorists Hratchian, Isborn, Pribram-Jones, Shi, and Strubbe will be working together to develop...

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Center for Chemical Computation and Theory (ccCAT): developing code and methods for chemical challenges

October 01, 2018

The Department of Energy has funded UC Merced's Center for Chemical Computation and Theory (ccCAT). Theorists Hratchian, Isborn, Pribram-Jones, Shi, and Strubbe will be working together to develop...

Read More

Latest News

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...

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

Read More Ajay's paper is published in JCP
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...

Read More Undergrad Joe Kelleher joins the group

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