Here are
36 public repositories
matching this topic...
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
Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
Updated
Oct 19, 2020
Python
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Updated
Jan 12, 2021
Perl
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
First order Temperature Programmed Desorption analysis package
Updated
Aug 12, 2021
Python
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
Updated
Sep 6, 2021
Python
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Updated
Jun 29, 2022
Jupyter Notebook
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.
Updated
Aug 9, 2022
Python
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
Updated
Oct 6, 2022
Python
A Python package to do inverse kinetics modeling
Updated
Dec 23, 2022
Python
Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
Updated
Jan 12, 2023
Jupyter Notebook
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Updated
Jan 14, 2023
Python
Data used for testing overreact. Includes data related to a manuscript in preparation.
Computational High-Entropy Alloy Tools
Updated
May 1, 2023
Python
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Updated
Nov 6, 2023
Jupyter Notebook
My thesis project on simulating catalysis on High-Entropy Alloys
Updated
Feb 19, 2024
Jupyter Notebook
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Updated
May 9, 2024
Python
Optimization of organic chemistry catalysts using the coevolution approach
Updated
May 31, 2024
Python
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Updated
Jun 28, 2024
Python
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Updated
Jul 8, 2024
Jupyter Notebook
Improve this page
Add a description, image, and links to the
catalysis
topic page so that developers can more easily learn about it.
Curate this topic
Add this topic to your repo
To associate your repository with the
catalysis
topic, visit your repo's landing page and select "manage topics."
Learn more
You can’t perform that action at this time.