Optimization of organic chemistry catalysts using the coevolution approach
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Updated
Mar 29, 2024 - Python
Optimization of organic chemistry catalysts using the coevolution approach
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
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
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.
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
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.
Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
Data used for testing overreact. Includes data related to a manuscript in preparation.
First order Temperature Programmed Desorption analysis package
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