Abhishek Mitra @_mitra_abhishek

Graduate student @UChicago scholar.google.com/citations?user… Joined August 2019

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ArturoSauza @arturo_sauza

11 months ago

Finally published this paper in its final version. Here, we studied an iron IV complex with a low-lying singlet and a thermally accessible triplet excited state, responsible of their magnetic and redox properties. pubs.rsc.org/en/content/art…

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Antonio Mezzacapo @A_Mezzacapo

11 months ago

Realistic modeling of quantum chemistry was historically believed to require phase estimation and fault-tolerant quantum computers. Today's work led by Kennie Merz's team at @ClevelandClinic shows that we can model water and methane dimers with quantum-centric approach.

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Gagliardi Group @GagliardiGroup

12 months ago

Check this new paper from @_mitra_abhishek @rdcunha2 titled "The Localized Active Space Method with Unitary Selective Coupled Cluster" pubs.acs.org/doi/10.1021/ac… @JCIM_JCTC @UChiChemistry

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Pierre-Francois Loos @TitouLoos

a year ago

[2407.11235] Quantum chemistry, classical heuristics, and quantum advantage #compchem arxiv.org/abs/2407.11235

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Q-NEXT @qnextquantum

a year ago

Scientists at @UChiChemistry developed an embedded-EOM-CC method to efficiently calculate the core ionization energies of large molecules with impressive accuracy, helping advance the development of #quantum materials. doi.org/10.1021/acs.jp… @GagliardiGroup @bhavneshjangid

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Abhishek Mitra @_mitra_abhishek

a year ago

Thank you so much, Laura @gagliardi8! I am extremely grateful for your support, guidance, mentorship, and constant encouragement to push research boundaries. Looking forward to the journey ahead and hope we continue working on exciting research directions!

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Bhavnesh Jangid @bhavneshjangid

a year ago

Today marks a surreal moment in my academic journey— I'm thrilled to announce that my first first-author paper has been published in The @JPhysChem Letters! 🎉🎊 We present an embedding-based EOM-CC method that provides accurate core ionization E. (1/n) pubs.acs.org/doi/10.1021/ac…

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Stefan Knecht @kinnhaenger

a year ago

Couldn’t agree more with Jeff here ! Go apply to work with @susisle !

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Gagliardi Group @GagliardiGroup

a year ago

Check the most recent paper from the Gagliardi Group: "Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations" pubs.acs.org/doi/abs/10.102… @gagliardi8 @ChemFasFra @_mitra_abhishek @UChiChemistry

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Francesca Fasulo @ChemFasFra

2 years ago

Enjoyed this collaborative effort with @gagliardi8 @_mitra_abhishek @anitachemwalker @quantumpeacock on oxygen evolution with Iridium Oxide catalysts using multireference methods doi.org/10.1021/acs.jp… @GagliardiGroup @musichemlab @UChiChemistry @UninaIT @JPhysChem

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Zhihao Cui @zhcui0408

2 years ago

Will be talking about recent work of perturbation theory and quantum embedding of electron-boson coupled systems at 206AB at today 10:36 AM at #apsmarchMeeting #apsmarch #aps

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The Deep View @theDeepView

2 years ago

We spend all week researching the top AI tools so you don't have to... Get insights, tools, and news for free when you join our community of 150,000+ readers. Click the image below to subscribe for free 👇

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Zhihao Cui @zhcui0408

2 years ago

A work on light-matter interaction🧐 Thanks to my colleagues Arkajit Mandal @arkajitmandal and David Reichman! Variational Lang–Firsov Approach Plus Møller–Plesset Perturbation Theory with Applications to Ab Initio Polariton Chemistry pubs.acs.org/doi/full/10.10…

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The Sokolov Lab @SokolovLab

2 years ago

First preprint of 2024: a review of the multireference perturbation theories based on the Dyall Hamiltonian theories is out on arXiv. arxiv.org/abs/2401.11262

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Dr. Himansu Biswal @DrHimansuBiswal

2 years ago

@ChemistryMIT @KiesslingGroup @ChemicalBiology @yogi_chem @surendranathlab @LabWendlandt @AlisonWendlandt @johnsonchem @KulikGroup Happy to see one of our alumni Dr. Vyshnavi Vennelakanti in the list. She did her MSc at NISER, Bhubaneswar, India. Congratulations to all of them. Proud of Dr. Vyshnavi Vennelakanti .

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Antonio Mezzacapo @A_Mezzacapo

2 years ago

Glad to see this work finally coming out: Together with some 100+ of the best scientists from national labs, universities and companies around the globe, we define a vision for quantum-centric supercomputing in Materials Science. arxiv.org/abs/2312.09733

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Susi Lehtola @susisle

2 years ago

My perspective has just been published in J. Chem. Phys. I argue for more reusable libraries, in both meanings of the phrase. pubs.aip.org/aip/jcp/articl…

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Arup Sarkar @arup_chemistry

2 years ago

Happy to share my latest article on Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules | The Journal of Physical Chemistry A |pubs.acs.org/doi/10.1021/ac… @gagliardi8 @GagliardiGroup

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UChicago Chemistry @UChiChemistry

2 years ago

On October 10th, Prof. Troy Van Voorhis from Massachusetts Institute of Technology will deliver The Gerhard and Liselotte Closs Lecture. Students can find the in-person meeting in GCIS W301/W303. We hope to see you. @UChicagoJFI @GagliardiGroup @UChicagoPME @ChemistryMIT

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Arup Sarkar @arup_chemistry

2 years ago

Check out the latest book chapter "Ab initio modelling of lanthanide molecular magnets" written by @LabMmgr @Souravdeychem Gopalan Rajaraman and Tanu Sharma @springer link.springer.com/chapter/10.100…