The registration for the online course “Machine Learning for Core Engineering Disciplines” ends on Monday, 4th August.

Please see onlinecourses.nptel.ac.in/noc25_ge77/p... for more details and to enrol for the course.

Our work on modeling extended defects in MoS2 is now out in Small!

onlinelibrary.wiley.com/doi/10.1002/...

We show how size and chemical environment affect nanopore geometry in MoS2, changing pore shapes from irregular to triangular.

#2Dmaterials #Nanopores #MaterialsModeling #DefectEngineering

Hi #compchem,
Now calculate vibrational modes of a molecule using machine learning interatomic potentials (MLIPs) such as UMA (OMol), MACE OMAT-0, MatterSim, 7Net and many more on MLIP Playground (huggingface.co/spaces/Manas...)
and yes there is a dark mode

Happy to share my upcoming video course titled "Machine Learning for Core Engineering Disciplines", on the National Program for Technology Enhanced Learning (NPTEL).

👉 Course link on NPTEL: onlinecourses.nptel.ac.in/noc25_ge77/p...

📺 Video playlist on YouTube: youtube.com/watch?v=niBu...

Led by PhD student Shivam Chaturvedi at the Indian Institute of Science, with support from Amar Deep Pathak and Nishant Sinha, both formerly at Shell, we apply our framework to the CO reduction and oxygen evolution reactions.

Would be glad to hear your thoughts!

Our recent @chemrxiv.bsky.social preprint introduces unsteady microkinetic modeling of electrochemical reactions, enabling simulations of voltammetry.

chemrxiv.org/engage/chemr...

The work throws light on transient and dynamic effects during electrocatalysis.

Reminder: I'm helping to organize a symposium on "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" for the Fall ACS meeting. We welcome submissions in many areas of studies of reactivity, including reaction design and optimization, ML and datasets, benchmarks, etc. 🧪 ⚗️ #compchem

#compchem Good read: Molecular dynamics simulations of functionalized hBN nanopores in water: Ab initio force field and implications for water desalination #compchemsky
doi.org/10.1063/5.02...