Great opportunity to join our highly dynamic team!! Postdoctoral Research Associate - AI/ML Accelerated Theory, Modeling and Simulation for Materials jobs.ornl.gov/job/Oak-Ridge-…

Discover and design next-generation materials, and chemical processes for energy by joining ORNL’s Distinguished Staff Fellow Program by May 31st, jobs.ornl.gov/job/Oak-Ridge-…

Happy to share a free copilot in the chemistry and materials science space. It’s been a great journey building on Microsoft’s copilot stack, and turning a simple demo to a public web service quantum.microsoft.com/en-us/experien…

Battery science has lost a giant. It was with great sadness that we learned of the passing of Nobel Laureate John Goodenough. Our thoughts are with his family, friends and colleagues.

Combining multi scale simulations with coherent X-rays to understand dynamical responses in functional materials for #neuromorphic #computing — with D. Fong, Q. Zhang, V. Starchenko, Guoxiang (Emma) Hu and many more. Research Physical Sciences Advanced Photon Source. onlinelibrary.wiley.com/doi/full/10.10…

Distribution and Mobility of Amines Confined in Porous Silica Supports Assessed via Neutron Scattering, NMR, and MD Simulations: Impacts on CO2 Sorption Kinetics and Capacities | Accounts of Chemical Research pubs.acs.org/doi/full/10.10…

Our latest paper on Assembly Theory published in Nature here nature.com/articles/s4158… was built on experimental observations published in Nature Comms in 2021 nature.com/articles/s4146… and in Science Advances science.org/doi/full/10.11…

Stacking Faults and Topological Properties in MnBi2Te4: Reconciling Gapped and Gapless States | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/ac…, work using QMCPACK Physical Sciences

Elucidating the role of correlation and possible Chern magnetism in the thin-film limit of the Kagome TbMn6Sn6 — prediction combining QMC/DMFT/DFT, with QMCPACK, Abdulgani Annaberdiyev, Jaron Krogel, Subhashish Mandal and many others Physical Sciences . rdcu.be/doVn0.

Glad to share this work to reconcile seemingly conflicting observations in the out-of-plane 2D ferroelectric CuInP2S6 & family, where we predict scale-free switching of polarization and tunable metastability for #neuromorphic #computing Physical Sciences journals.aps.org/prresearch/abs…

Interested in developing a computational pipeline using advanced ML-based approaches to perform large scale simulations of bio molecular/polymeric interfaces — correlating structure with dynamics, with experimental validation ? Please apply here: jobs.ornl.gov/job/Oak-Ridge-…

In J. Am. Chem. Soc., we show the photodetectors of Dion-Jacobson Sn-perovskite with a 4-C organic spacer, outshining those with 6 & 8-C spacers, RP & other DJ phases. The trend is guided by the e-spin texture at VBM & CBM ARNAB MANDAL Priya SERB pubs.acs.org/doi/10.1021/ja…

I am really happy when I spend 10 h day writing proposal. Or paper. Or coding. But not 3 hours each for three days, with meetings thrown in for an effect.

👉 Major AI progress out of Berkeley Lab with Google To transform the future of superconductors, power systems, electric vehicles, and other clean energy tech — we need new materials. A new algorithm to predict them + an AI-driven robotic lab to make them aims to do just that.

We have a postdoctoral position in computational design of electrocatalysts in non-ideal conditions immediately available in School of Materials Science and Engineering at Georgia Institute of Technology. Please contact me at [email protected] if interested.

Call for competitive user-proposals is open at the Center for Nanophase Materials Sciences (CNMS), which provides a range of scientific capabilities free-of-cost. ornl.gov/facility/cnms/…. Link to staff and capabilities in the Nanomaterials theory group: ornl.gov/group/nanomate…

Excited to finally announce the publication of MatterGen on Nature. MatterGen represents a new paradigm of materials design with generative AI. We are releasing the training and inference code of MatterGen under MIT license. Look forward to seeing how the community will use the

New quantum simulation marks a pivotal step towards understanding ultrafast electron behavior, enabling advancements in next generation technologies — from faster computers to nanotechnology. 🔗 Read more: bit.ly/3HoqaLp

.U.S. Department of Energy has announced two new supercomputers — Discovery and Lux — at ORNL. These systems will play a key role in advancing global scientific leadership, enhancing national security, and driving innovation in AI. Learn more ➡️ bit.ly/430QLpF