Topic: catalysis Goto Github
Some thing interesting about catalysis
Some thing interesting about catalysis
catalysis,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.
User: aab64
catalysis,[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
User: adeeshkolluru
catalysis,Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
User: andrewjarkwahwong
catalysis,Employed Random Forest Models for modeling catalyst deactivation trends of gases in dry and steam reforming of biogas.
User: arsh-k
catalysis,Computational High-Entropy Alloy Tools
User: cmclausen
catalysis,Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
Organization: denoptim-project
catalysis,yadg: yet another datagram
Organization: dgbowl
Home Page: https://dgbowl.github.io/yadg
catalysis,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.
Organization: dipc-cc
catalysis,Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.
User: divyabohra
catalysis,Data used for testing overreact. Includes data related to a manuscript in preparation.
Organization: geem-lab
Home Page: https://geem-lab.github.io/overreact-guide/
catalysis,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
User: gourhari
catalysis,Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
User: hitarth64
catalysis,Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
User: hitarth64
catalysis,Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Organization: likat-rostock
catalysis,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.
Organization: lopezgroup-iciq
catalysis,My thesis project on simulating catalysis on High-Entropy Alloys
User: marcusnoergaardweng
catalysis,HTMACat-kit
Organization: materialssimulation
Home Page: https://materialssimulation.github.io/HTMACat-kit/
catalysis,A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
User: mseveri96
catalysis,A SKOS vocabulary for catalysis maintained by NFDI4Cat & friends
Organization: nfdi4cat
Home Page: https://nfdi4cat.github.io/voc4cat/
catalysis,AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Organization: qchasm
catalysis,Python tools for automating routine tasks encountered when running quantum chemistry computations.
Organization: qchasm
Home Page: https://aarontools.readthedocs.io/en/latest/
catalysis,Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
Organization: qchasm
catalysis,Ontology for representing photocatalysis, electrocatalysis and fotoelectrocatalysis experiments
Organization: solarchem
Home Page: https://w3id.org/solar/
catalysis,Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
User: sudarshanv01
Home Page: https://aip.scitation.org/doi/full/10.1063/5.0096625
catalysis,First order Temperature Programmed Desorption analysis package
User: sudarshanv01
Home Page: https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01992a
catalysis,A machine learning environment for atomic-scale modeling in surface science and catalysis.
Organization: suncat-center
Home Page: http://catlearn.readthedocs.io/
catalysis,Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
Organization: vlachosgroup
catalysis,Optimization of organic chemistry catalysts using the coevolution approach
User: yaroslavsobolev
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