Knowledge Graph for he SolarChem ontology with photocatalysis experiments
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Updated
Sep 26, 2024 - Jupyter Notebook
Knowledge Graph for he SolarChem ontology with photocatalysis experiments
Optimization of organic chemistry catalysts using the coevolution approach
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.
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
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.
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
My thesis project on simulating catalysis on High-Entropy Alloys
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
🌈 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.
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.
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Empirical Volcano Plot fitting tool
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
PyCatKin is a class-based Python toolset for catalysis kinetics calculations. It includes modules for energy span analysis and mean-field microkinetic modelling with ideal reactor models.
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
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