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28 public repositories
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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.
Updated
Jun 20, 2020
Java
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
Updated
Jul 15, 2021
Jupyter Notebook
Optimization of organic chemistry catalysts using the coevolution approach
Updated
Mar 29, 2024
Python
My thesis project on simulating catalysis on High-Entropy Alloys
Updated
Feb 19, 2024
Jupyter Notebook
Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
Updated
Oct 19, 2020
Python
Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
Updated
May 20, 2024
Jupyter Notebook
Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
Updated
Jan 12, 2023
Jupyter Notebook
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Updated
May 7, 2024
Jupyter Notebook
Data used for testing overreact. Includes data related to a manuscript in preparation.
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Updated
Nov 6, 2023
Jupyter Notebook
First order Temperature Programmed Desorption analysis package
Updated
Aug 12, 2021
Python
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
Updated
Oct 6, 2022
Python
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Updated
Jun 29, 2022
Jupyter Notebook
A Python package to do inverse kinetics modeling
Updated
Dec 23, 2022
Python
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Updated
May 9, 2024
Python
Computational High-Entropy Alloy Tools
Updated
May 1, 2023
Python
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
Updated
Sep 6, 2021
Python
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Updated
Jan 14, 2023
Python
A SKOS vocabulary for catalysis maintained by NFDI4Cat & friends
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
Updated
Mar 15, 2024
Python
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