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!
A graphical abstract image for the Chemical Science Pick of the Week, demonstrating that the disrotatory ring opening of cyclobutene - a symmetry forbidden reaction - can be forced to occur experimentally using mechanical bias.
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 🧪
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...
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/...
That is a fantastic idea!
For more about me, check out my personal website: diptarkahait.com
or maybe my Stanford Profile:
profiles.stanford.edu/dip-hait
The wordcloud was made using shiny.rcg.sfu.ca/u/rdmorin/sc...
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
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...
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.
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
Who said that didn't already happen/isn't happening right now? 😉
Fantastic, thanks for the suggestion!
👋
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