Theoretically, chemist. Asst. Prof. @Columbia & ARS @FlatironInst ICC. Formerly @StanfordFellows @mtzlab. @UCB_Chemistry PhD @mhg_group. @ChemistryMIT SB.
New York, New York.
Joined October 2011
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Thrilled to start my independent career as an Asst. Prof. @ChemColumbia & an ARS @FlatironInst.
We'll develop new methods for modeling excited states, with an eye on practical photocatalysis. Other areas of quantum #compchem are also of interest, stay tuned for more!
Diptarka Hait retweeted
Balraj Madhok was the Bharatiya Jana Sangh's proto-Modi
While Vajpayee wanted the Jana Sangh be a mainstream party that operated within the Nehruvian socialist secular consensus, the Jammu-born (the half Dogra in me had to include this) Madhok sought to steer the party in a more ideological direction
Madhok envisaged a Jana Sangh-Swatantra party merger. He advanced a platform sharply at odds with Indira Gandhi’s socialism, calling for a drastic reduction in state controls over the Indian economy. Had his vision prevailed, the Bharatiya Jana Sangh would have become India’s counterpart to Europe’s Christian democratic parties—an ideology combining integral humanism, free markets, welfare provisions, and traditional values.
Alas, Madhok proved to be too polarizing. Fissures between him and Vajpayee led to his party expulsion in 1973
Excerpt courtesy of Vinay Sitapati's "Jugalbandi"
Diptarka Hait retweeted
Nine years ago today, the @FlatironInst celebrated its official inauguration. Since then, we've added centers in neuroscience and math, an initiative focused on computational catalysis, and worked to advance research through computational methods and software development.
Learn more about what the Flatiron Institute has accomplished: bit.ly/3UJxKXo
#math #science #computation
ALT Simons Foundation president David Spergel speaks at podium with Flatiron Institute logo
Diptarka Hait retweeted
The Rosen Group at Princeton University is accepting applications for a postdoctoral researcher interested in developing and applying machine learning interatomic potentials to model the dynamics of inorganic, solid-state materials. Apply at apply.interfolio.com/186022 if interested!
GPU accelerated density fitting CASSCF from Ruiyan @mtzlab published at @JCIM_JCTC. Time for high-throughput, high-accuracy multireference simulations of ground and excited states!
Was a privilege to contribute.
#compchem
pubs.acs.org/doi/10.1021/acs…
Diptarka Hait retweeted
Yale Chemistry invites applications for tenure-track assistant professor positions in the following research areas: chemical biology, energy sciences, and physical or theoretical chemistry, to start July 1. Consider applying or sharing with your networks: bit.ly/48xZzX2.
The Initiative for Computational Catalysis @FlatironInst invites applications at the postdoctoral level for Flatiron Research Fellowships. Fellows work alongside research scientists to develop new methods & software for studying electronic structure & dynamics of catalysis.
Please check out the initiative's webpage (simonsfoundation.org/flatiro…) to learn more about us and our research, as well as the interfolio posting (apply.interfolio.com/173399) for further details. The deadline to apply is Dec 5 2025.
Identifying transition states often requires hundreds/thousands of ab initio calculations. We report a more efficient route by finding the shortest path (“geodesic”) between reactant and product on a machine-learned potential energy surface, without any ab initio calculations.
Geodesics on machine learned PES therefore offers a cheap & reliable route to finding TSs on ab initio PES. We invite the community to apply geodesic construction for finding transition states and would be curious to know what difficulties/limitations are encountered.
Team: @_jdep_ , Martin, @toddjmartinez & me.
Code: github.com/mtzgroup/mlp_geod…
Data: zenodo.org/records/17042951
Paper: pubs.acs.org/doi/10.1021/acs… @JCIM_JCTC
#compchem
Predicting accurate XPS for shells with nonzero angular momentum is challenging because of spin-orbit coupling induced splitting.
We report a combination of OODFT and NOCI in @JCIM_JCTC (link below) that is accurate to ~0.2 eV vs expt. for L-edge of 3rd period elements.#compchem
This has been a challenging problem that vexed me for a while. Congratulations to Richard (@mhg_group) and Leo (@FlatironInst) for leading this interesting work that opens up lots of fun applications (and challenges for even heavier elements).
pubs.acs.org/doi/full/10.102…
Locating transition states is often a #compchem challenge. We find that geodesics (shortest length paths) on ML PES can yield excellent initial geometries for transition state optimization on DFT PES (even compared to pure DFT frozen string method/FSM!). Preprint below!
Geodesic construction on MLPs is thus a cheap and effective way to initiate DFT transition state optimizations.
arxiv.org/abs/2507.17968 is the associated preprint (with lots more context). This is my last Stanford project, together with @_jdep_, Martin Stöhr & @toddjmartinez.
Code and data at doi.org/10.5281/zenodo.16255…. Hopefully it proves useful to folks in their research!
I am incredibly grateful to the scientists who I have been fortunate to work closely with: especially @toddjmartinez, @mhg_group, Troy Van Voorhis (@ChemistryMIT), and Steve Leone (@UCB_Chemistry).
Excited to put the training I received to good use in this next stage.
I have admired the folks from NYC's vibrant #compchem community from afar over the years. Thrilled to finally join in!
Bittersweet bidding farewell to California after nine years, nine years to the date of moving in. I'll miss everyone: please stop by if you are ever in NYC!