Check out our latest publication on long-range ML molecular dynamics. Our SCFNN model learn relevant physics behind electric response and accurately predicts dielectric saturation at higher fields. #compchem #MachineLearning #neuralnetworks The Journal of Physical Chemistry pubs.acs.org/doi/10.1021/ac…

Harender’s new paper on dielectric saturation in the SCF neural network model of water is out now!

Very excited that our chapter on CASPT2 has been finally published! doi.org/10.1016/B978-0… In this work we summarize the CASPT2 method after a few intense years of development by Roland Lindh and I (and a few other people), but also by a number of other groups! E.g. Neese & Co.

Check out our work on understanding the site-specific inertial and electronic effects of methylation on the S2 internal conversion of acrolein using non-adiabatic dynamics simulations! pubs.acs.org/doi/10.1021/ac…

In this essay for Aeon Magazine, I discuss how we should appeal to quantum mechanics to rebuild our intuitions about atoms and molecules. aeon.co/essays/why-the…

2 PhD positions in computational chemistry at KTH Royal Institute of Technology in Stockholm are open in my group and in Patrick Norman's group. Please retweet and spread to potential candidates. kth.varbi.com/en/what:job/jo…

Nuclear quantum effects are important on Earth, but they also remain important ~ 746 million miles away on Saturn's 🪐moon Titan 🌕. Check out our latest on NQE in Titan minerals using NequIP potentials combined with RPMD simulations 😯.

Excited that our collaboration with Thomas A. Wolf, Elio G. Champenois and Martínez Group is now out. Phys. Rev. Lett. 131, 143001 (2023) - Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction journals.aps.org/prl/abstract/1…

It's the electronic structure that matters. In a new paper, we discuss the present-day practice in photodynamics. #photodynamics #compchem VŠCHT / UCT Prague What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm pubs.acs.org/doi/full/10.10…

Now in The Journal of Chemical Physics ! doi.org/10.1063/5.0175…

Our paper on electronic paddle-wheels in solid-state ion conduction is now online at Nature Communications !! 🔋 nature.com/articles/s4146…

Excited to see Atul Thakur’s paper on nuclear quantum effects in Titan cryominerals now in the The Journal of Chemical Physics John Perdew Festschrift! doi.org/10.1063/5.0179…

Apparently Gene decided to sack me. I can’t say I am not relieved. Finally I will be having stress free weekends and not long phone calls explaining to Gene why we are so focking bad. To all my fans, thank you for all your love and support. You will definitely see me around!

After hopping, velocity must be rescaled. How do we do that if NAC vectors aren't available? Josene Toldo, Rafael, Max Pinheiro Jr, Saikat Mukherjee, and I explain that in this new JCTC. #comchem doi.org/10.1021/acs.jc…

The dream of an academic life can crush a soul. How many among us don't identify themselves in Sabine Hossenfelder's harsh testimony? youtu.be/LKiBlGDfRU8?si…

From the best football reviews to cricket analysis, our beloved Angry Rantman had it all!❤️ Condolences to his friends and family as Abhradeep Saha bids farewell to us.💐 #AngryRantman #SKIndianSports

Are you interested in doing postdoctoral work in the intersection of advanced MD, machine learning and software development in collaboration with the GROMACS team? Last chance to apply this weekend! kth.se/lediga-jobb/74…

Can we run MCTDH, AIMS, and FSSH nonadiabatic molecular dynamics on a long timescale? How much do they cost? #compchem led by Saikat Mukherjee in colaboration with Basile Curchod at ChemRxiv doi.org/10.26434/chemr…

Liftoff, ARCHIVED - NASA Europa Clipper! Today, we embark on a new journey across the solar system in search of the ingredients for life within Jupiter's icy moon. Our next chapter in space exploration has begun.

Check out our new paper on the photophysics of a novel Rhodanine photoswitch which shows an unusually slow triplet mediated isomerization pathway! Complex Multistate Photophysics of a Rhodanine Photoswitch! share.google/yLGiDIzmeYIOd7…