Diptarka Hait
@fullcialchemist.bsky.social
Theoretically, chemist. Asst. Prof. of Chemistry, Columbia University and Associate Research Scientist, Flatiron Institute. https://haitgroup.com/
Pinned
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!
Reposted by Diptarka Hait
The Jasrasaria Group @uchichemistry.bsky.social is recruiting postdocs! We will use theory and simulation to understand how microscopic interactions between atoms and electrons in materials dictate their macroscopic behaviors. Visit diptijasrasaria.com/contact to learn more. Reposts appreciated!
Contact — Dipti Jasrasaria
diptijasrasaria.com
April 21, 2025 at 9:39 PM
The Jasrasaria Group @uchichemistry.bsky.social is recruiting postdocs! We will use theory and simulation to understand how microscopic interactions between atoms and electrons in materials dictate their macroscopic behaviors. Visit diptijasrasaria.com/contact to learn more. Reposts appreciated!
Reposted by Diptarka Hait
This week’s #ChemSciPicks is from from Stephen Craig (Duke University), Todd Martinez (Stanford University) and colleagues!
Their study explores structure-property relationships for the force-triggered disrotatory ring-opening of cyclobutene.
Read for free at doi.org/10.1039/D5SC...
#ChemSky 🧪
Their study explores structure-property relationships for the force-triggered disrotatory ring-opening of cyclobutene.
Read for free at doi.org/10.1039/D5SC...
#ChemSky 🧪
March 6, 2025 at 10:00 AM
This week’s #ChemSciPicks is from from Stephen Craig (Duke University), Todd Martinez (Stanford University) and colleagues!
Their study explores structure-property relationships for the force-triggered disrotatory ring-opening of cyclobutene.
Read for free at doi.org/10.1039/D5SC...
#ChemSky 🧪
Their study explores structure-property relationships for the force-triggered disrotatory ring-opening of cyclobutene.
Read for free at doi.org/10.1039/D5SC...
#ChemSky 🧪
Reposted by Diptarka Hait
We're ecstatic to have collaborated with our former colleagues at Princeton to write this review (a @kudischlab.bsky.social first!) on the ultrafast spectroscopy and dynamics of photoredox catalysis. I hope you'll enjoy this *light* reading in these dark times.
www.annualreviews.org/content/jour...
www.annualreviews.org/content/jour...
a cat is sitting under a lamp and looking at the camera .
ALT: a cat is sitting under a lamp and looking at the camera .
media.tenor.com
February 8, 2025 at 5:40 PM
We're ecstatic to have collaborated with our former colleagues at Princeton to write this review (a @kudischlab.bsky.social first!) on the ultrafast spectroscopy and dynamics of photoredox catalysis. I hope you'll enjoy this *light* reading in these dark times.
www.annualreviews.org/content/jour...
www.annualreviews.org/content/jour...
We are used to C-H bonds normally being quite strong. How then does soot form from fuel dehydrogenation? In @pnas.org, we computationally show that resonance stabilized radicals often have tiny (~20 kcal/mol) C-H bond energies, permitting H atom ejection in flames.
www.pnas.org/doi/10.1073/...
www.pnas.org/doi/10.1073/...
PNAS
Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...
www.pnas.org
December 11, 2024 at 12:02 PM
We are used to C-H bonds normally being quite strong. How then does soot form from fuel dehydrogenation? In @pnas.org, we computationally show that resonance stabilized radicals often have tiny (~20 kcal/mol) C-H bond energies, permitting H atom ejection in flames.
www.pnas.org/doi/10.1073/...
www.pnas.org/doi/10.1073/...
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!
November 24, 2024 at 12:14 AM
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!
We measured forces on core-excited potential energy surfaces of CCl₄ with excellent agreement between expt and theory. Time to start assessing slopes in quantum chemistry, to improve photochemical predictions?
Out in Commun. Phys. @natureportfolio.bsky.social
www.nature.com/articles/s42...
Out in Commun. Phys. @natureportfolio.bsky.social
www.nature.com/articles/s42...
Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L2,3- edges - Communications Physics
The evolution of X-ray transient absorption signal in studies of ultrafast molecular dynamics is controlled by the shapes of potential energy surfaces of the associated core-excited states. The author...
www.nature.com
September 22, 2024 at 12:05 AM
We measured forces on core-excited potential energy surfaces of CCl₄ with excellent agreement between expt and theory. Time to start assessing slopes in quantum chemistry, to improve photochemical predictions?
Out in Commun. Phys. @natureportfolio.bsky.social
www.nature.com/articles/s42...
Out in Commun. Phys. @natureportfolio.bsky.social
www.nature.com/articles/s42...
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
onlinelibrary.wiley.com/doi/10.1002/...
#ChemSky
October 12, 2023 at 7:37 PM
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
onlinelibrary.wiley.com/doi/10.1002/...
#ChemSky
I’m a theoretical chemist who likes to model molecules (sometimes materials) with quantum mechanics. I’m interested in connecting with other scientists and learn about new developments (i.e. hoping for something close to the old science twitter experience.) #compchem #chemtwitter
September 20, 2023 at 6:55 AM
I’m a theoretical chemist who likes to model molecules (sometimes materials) with quantum mechanics. I’m interested in connecting with other scientists and learn about new developments (i.e. hoping for something close to the old science twitter experience.) #compchem #chemtwitter