Dr. Ahmed Elkamshishy got his Ph.D. at Purdue University working with Chris Greene. He will be working with Christine and Professor Harish Bhat in Applied Math to develop models for incorporating...

Andrew is spending the summer at PNNL working with Britta Johnson. He will be working with i-PI to incorporate PIMD within a QM/MM framework.  

Sayan, Darwin, and Joe head to Cal Poly for a MolSSI...

In this paper published in JPC Lett, we show that by using an equivariant transformer-based machine learning architecture trained with only 2500 ground state and 100 excited state electronic...

Christine, Andrew, Arthur, and Sayan all head to San Diego to give talks.  The entire Hratchian group is there too!

Christine heads to the Alps in Les Houches, France for a workshop on Quantum Dynamics and Spectroscopy of Functional Molecular Materials and Biological Photosystems. Lots of great science and a...

Christine is the student-invited Chemistry speaker at Stonybrook University.  Brock, Matt, Caitlin, and Thomas were fantastic hosts.  After a weekend in NY, she stops by the Simons Center for...

In this paper, we shed light on the memory-dependence of 1-electron reduced density matrices derived from time-dependent configuration interaction (TDCI). Though time-dependent density functional...