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Check out the latest book chapter "Ab initio modelling of lanthanide molecular magnets" written by MMGr LAB(Molecular Modelling Group) Sourav Dey Gopalan Rajaraman and Tanu Sharma Andrew Springer link.springer.com/chapter/10.100…

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 Gagliardi Group UChicago Pritzker School of Molecular Engineering MIT Chemistry

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 Gagliardi Group

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…

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

MIT Chemistry Kiessling Group Laura Kiessling Yogi Surendranath bsky.app/profile/interphases.org WendlandtLab Alison Wendlandt The Jeremiah Johnson Group the Kulik Group 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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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

A work on light-matter interaction🧐 Thanks to my colleagues Arkajit Mandal Arkajit Mandal 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…

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

Enjoyed this collaborative effort with @gagliardi8 Abhishek Mitra Ana B. Muñoz-García Michele Pavone on oxygen evolution with Iridium Oxide catalysts using multireference methods doi.org/10.1021/acs.jp… Gagliardi Group musichem lab UChicago Chemistry Unina Federico II The Journal of Physical Chemistry

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 Francesca Fasulo Abhishek Mitra UChicago Chemistry

Couldn’t agree more with Jeff here ! Go apply to work with Susi Lehtola !

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 The Journal of Physical Chemistry Letters! 🎉🎊 We present an embedding-based EOM-CC method that provides accurate core ionization E. (1/n) pubs.acs.org/doi/10.1021/ac…

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!

Scientists at UChicago Chemistry 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… Gagliardi Group Bhavnesh Jangid

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

Check this new paper from Abhishek Mitra Ruhee Dcunha titled "The Localized Active Space Method with Unitary Selective Coupled Cluster" pubs.acs.org/doi/10.1021/ac… JCIM & JCTC Journals UChicago Chemistry

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 Cleveland Clinic shows that we can model water and methane dimers with quantum-centric approach.

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…