Diptarka Hait
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fullcialchemist.bsky.social
Diptarka Hait
@fullcialchemist.bsky.social
580 followers 270 following 10 posts
Theoretically, chemist. Asst. Prof. of Chemistry, Columbia University and Associate Research Scientist, Flatiron Institute. https://haitgroup.com/
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fullcialchemist.bsky.social
With all the #ChemSky activity, a reintroduction felt timely. I'm a theorist fascinated by all things quantum, especially light-driven processes. I enjoy both developing methods and collaborating with experimentalists on puzzles. The word cloud highlights my papers—DFT dominates, but there’s more!
Cloud of words in various colors and sizes based on the Google Scholar profile for Diptarka Hait. Some of the largest words include density functional theory x-ray dynamics electronic excited quantum spectroscopy states accurate bond configuration single state absorption approach assessment dissociation electron interaction prediction using via beyond chemical coherent functionals hybrid metal
November 24, 2024 at 12:14 AM
fullcialchemist.bsky.social
Have you wondered when a chemical bond breaks? We propose that polarizability maxima vs dissociation coordinates are ideal cutoff points, since they mark the onset of bonding electron localization. Read more in our recent publication in Angew. Chem.:
onlinelibrary.wiley.com/doi/10.1002/...

#ChemSky
When Is a Bond Broken? The Polarizability Perspective. by Diptarka Hait and Martin Head-Gordon. Static polarizability maxima along bond dissociation coordinates represent the onset of electron density localization and thus can used to be define when is a chemical bond broken.
October 12, 2023 at 7:37 PM