Karnamohit is presenting at the TDDFT seminar series! | Isborn Group

July 28, 2021

Latest News

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?
Our collaboration with Professor Harish Bhat to machine learn electron dynamics is published

October 06, 2020

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...

Read More Our collaboration with Professor Harish Bhat to machine learn electron dynamics is published
Chemical Review of Real-Time Electronic Structure Theory

August 31, 2020

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!

Read More Chemical Review of Real-Time Electronic Structure Theory

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