Optimization of organic chemistry catalysts using the coevolution approach

Knowledge Graph for he SolarChem ontology with photocatalysis experiments

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.

🌈 chromatopy is a Python package designed to streamline the processing and analysis of chromatographic data, enabling efficient metadata enrichment and conversion to EnzymeML format for further analysis.

Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.

This repository contains a Python script designed to perform Density Functional Theory (DFT) calculations to obtain the Oxygen Evolution Reaction (OER) free energy. The calculations are conducted using GPAW, and ASE (Atomic Simulation Environment) is used for system design.

Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group

Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.

A Python package to do inverse kinetics modeling

My thesis project on simulating catalysis on High-Entropy Alloys

[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

A datamodel for describing entities and their semantic associations (e.g., mappings to vocabularies/ontologies) for scientific catalytic data at HZB, including synthesis, characterization, and operando and in situ characterization of catalytic materials.

[HZB] operando Catalysis (meta)data schema

Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib

Morphokinetics is a software tool written in object-oriented Java language developed at the Donostia International Physics Center. This code is able to simulate several kinetic Monte Carlo (KMC) processes, namely: chemical etching, catalysis and 2D monolayer growth.

Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"