xiongxiaojun Goto Github PK

123.github.io

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active_site_representation

apollo

An open autonomous driving platform

autode

automated reaction profile generation

castepconv

CASTEPconv, a tool to automate convergence calculations with CASTEP

catint

1D continuum transport modeling suite, solving the PNP equation

chatgpt_academic

科研工作专用ChatGPT拓展，特别优化学术Paper润色体验，支持自定义快捷按钮，支持自定义函数插件，支持markdown表格显示，Tex公式双显示，代码显示功能完善，新增本地Python/C++/Go项目树剖析功能/项目源代码自译解能力，新增PDF和Word文献批量总结功能/PDF论文全文翻译功能

co_hydrogenation

d3

Bring data to life with SVG, Canvas and HTML. :bar_chart::chart_with_upwards_trend::tada:

descriptormap

Automatic descriptor selection and volcano curve generation

frhodo

Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application

kcon

k-Bags Convolutional Neural Network

kmc_no-co

The kMC model for the NO-CO reaction system on Rh(100) and Rh(111).

kmc_wgsr_au_moc

This repository contains the Zacros input files used in my research work entitled "Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts", available at https://pubs.acs.org/doi/abs/10.1021/acscatal.9b02813.

kmclibforclsmr

An application of kMC on Chemical looping steam methane reforming

kmcos

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

math

mechasvg

Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

mkmcxx-tof-demo

Demonstration of how to make TOF plots with the MKMCXX microkinetics modeling software package

multiscale-kmc

Kinetic Monte Carlo with multiple time scales and sensitivity analysis

openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera

paddlex

PaddlePaddle End-to-End Development Toolkit（『飞桨』深度学习全流程开发工具）

particle_conversion

Transient ODE Solver of heterogeneous particle conversion processes for combustion or gasification processes

pycatkin

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.

realfluidthermophysicalmodels-6

rmg-database

The database of chemical parameters used with Reaction Mechanism Generator

rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

softx_2019_239

The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019302432

taskmatrix