Ananth Govind Rajan
@ananthgr.bsky.social
Assistant Professor, Indian Institute of Science | Previously at MIT, Princeton, and IIT Delhi | computational catalysis, nanotechnology, and materials science | https://agrgroup.org
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.
Please see onlinecourses.nptel.ac.in/noc25_ge77/p... for more details and to enrol for the course.
July 30, 2025 at 3:12 AM
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.
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
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
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...
onlinelibrary.wiley.com
July 1, 2025 at 3:26 PM
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
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
Reposted by Ananth Govind Rajan
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
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
June 30, 2025 at 2:50 AM
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
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...
👉 Course link on NPTEL: onlinecourses.nptel.ac.in/noc25_ge77/p...
📺 Video playlist on YouTube: youtube.com/watch?v=niBu...
Machine Learning for Core Engineering Disciplines Intro
YouTube video by NPTEL - Indian Institute of Science, Bengaluru
www.youtube.com
June 29, 2025 at 5:18 AM
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...
👉 Course link on NPTEL: onlinecourses.nptel.ac.in/noc25_ge77/p...
📺 Video playlist on YouTube: youtube.com/watch?v=niBu...
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.
chemrxiv.org/engage/chemr...
The work throws light on transient and dynamic effects during electrocatalysis.
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...
chemrxiv.org
April 30, 2025 at 3:54 AM
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.
chemrxiv.org/engage/chemr...
The work throws light on transient and dynamic effects during electrocatalysis.
Reposted by Ananth Govind Rajan
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
ACS Fall 2025 - American Chemical Society
callforabstracts.acs.org
February 13, 2025 at 9:47 PM
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
Reposted by Ananth Govind Rajan
#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...
doi.org/10.1063/5.02...
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,
doi.org
February 1, 2025 at 7:45 AM
#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...
doi.org/10.1063/5.02...