Ananth Govind Rajan

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.

Size and Chemical Environment Control Nanopore Geometry in 2D MoS2: From Irregular to Triangular Defects This work addresses a longstanding challenge of developing a predictive framework for defect topologies in 2D MoS2. By combining density functional theory calculations, kinetic Monte Carlo simulation...

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

YouTube video by NPTEL - Indian Institute of Science, Bengaluru Machine Learning for Core Engineering Disciplines Intro

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!

Transient Microkinetic Modeling of Electrochemical Reactions: Capturing Unsteady Dynamics of CO Reduction and Oxygen Evolution Electrochemical processes, such as water splitting and carbon dioxide/monoxide (CO(2)) reduction, will play a prominent role in the ongoing quest for mitigating climate change. For such reactions, mic...

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

Molecular dynamics simulations of functionalized hBN nanopores in water: Ab initio force field and implications for water desalination Heteropolar two-dimensional materials, including hexagonal boron nitride (hBN), are promising candidates for seawater desalination and osmotic power harvesting,

#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...