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#compchem Good read: Entanglement and Mutual Information in Molecules: Comparing Localized and Delocalized Orbitals pubs.acs.org/doi/10.1021/ac…

[New preprint] "Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer" by Kenji Sugisaki, Shu Kanno, Toshinari Itoko, Rei Sakuma, and Naoki Yamamoto arxiv.org/abs/2412.07218

The new year starts with the news of the Pople medal 2025 being announced in the APATCC website. http://129.226.162.82/news.html . Incredibly honored. All thanks to the hard work by the students Debashree Ghosh Lab @IACS . Indian Association for the Cultivation of Science DSTIndia

This is an important message that summarises a report from the World Economic Forum that V. Ramgopal Rao, Ph.D. has posted. Worth reading the report but certainly the summary. The report’s recommendations are not, of course, that of an oracle or set in stone, but points to serious tectonic shifts in the

Our "WeTICA" paper is finally out in The Journal of Chemical Physics. I am particularly excited about this work, because this is our first published foray into computational method development, particularly in the context of enhanced sampling of rare event processes. #compchem We have implemented a

Successful defense, enjoyment and celebrations! 🎊 Congrats to Dr. Arpan Choudhury on completing his PhD with Debashree Ghosh. 👨‍🎓 We wish him the best for the future.

Do you know the difference between coherent and decoherent quantum tunneling? We neither. But in this article we did our best to understand the different kinetics that appear in different molecular tunneling regimes. Hopefully we got something right🤷‍♂️ sciencedirect.com/science/articl…

Analysis of nonadiabatic molecular dynamics is challenging due to its high dimensionality and complexity. We address this by introducing ULaMDyn, an open-source Python package that automates the unsupervised analysis of large dynamics datasets. #compchem doi.org/10.1039/D4DD00…

[2501.18263] Tensor network state methods and quantum information theory for strongly correlated molecular systems #compchem arxiv.org/abs/2501.18263

I am very happy to see our paper on SF fission in pentacene crystals using ML-accelerated NAD finally published in Nat. Comm.!(nature.com/articles/s4146…). Many thanks to our fantastic team: Jingbai Li, Federico Hernández, @StevenLopez_neu, Christian Salguero, and the RS for funding!

Thank you Royal Society of Chemistry, Office of Principal Scientific Adviser to the GoI, ElsaMarie D'Silva (she/her) 🇮🇳, supreet k singh and Red Dot Foundation - Safecity for featuring us in "She Is - Women in Chemistry". So happy to see many familiar faces! Now available on Amazon!

A couple reflections on the quantum computing breakthrough we just announced... Most of us grew up learning there are three main types of matter that matter: solid, liquid, and gas. Today, that changed. After a nearly 20 year pursuit, we’ve created an entirely new state of

Feeling deeply honoured and humbled to receive the Dr. APJ Abdul Kalam HPC Awards 2025 in the category "Researcher – R&D in HPC Applications". All the credits go to my previous and current group members and collaborators. 🙏 S.N. Bose National Centre for Basic Sciences DSTIndia

Effect of vibronic coupling on singlet fission in carotenoids...

We have PhD positions open in our group. If you are interested in electronic structure theory, quantum chemistry, quantum computing or AI/ML consider applying for SCS09. The full advertisement is in IACS website.

Our Accounts, and our journey to understand the structure of melanin. #compchem and #ml to the rescue. Arpan Choudhury ACS Publications | Accounts of Chemical Research pubs.acs.org/doi/full/10.10…

Just a reminder that there are PhD positions in our group. The last date for application is 30th April. Interested students can see full advertisement at IACS website.

Machine learning modeling of electronic spectra and thermodynamic stability for a comprehensive chemical space of melanin - now published in Chemical Science pubs.rsc.org/en/content/art… Arpan Choudhury

Check out this article on ChemistryViews chemistryviews.org/how-much-chemi…

📢#ANRFIndia invites proposals under ARG MATRICS for high-impact Mathematical, Theoretical & Quantitative Social Sciences 🗓️ Application Period: 12 June – 07 July 2025 🔗 For more, visit: serb.gov.in/assets/pdf/CAL… #researchgrant