ReactionMechanismGenerator / ReactionMechanismSimulator.jl
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
☆72Updated last month
Related projects: ⓘ
- A highly efficient, flexible, and accurate implementation of thermodynamic EOS powered by automatic differentiation☆49Updated last week
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆13Updated 2 weeks ago
- ☆36Updated 3 months ago
- ARC - Automatic Rate Calculator☆43Updated this week
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆12Updated last year
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆194Updated this week
- Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)☆21Updated last year
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 2 weeks ago
- Chemical Reaction Neural Network☆71Updated last month
- The database of chemical parameters used with Reaction Mechanism Generator☆95Updated last week
- A Python library designed to swiftly and effortlessly obtain the UNIFAC groups from molecules by their names and subsequently integrate t…☆15Updated last week
- Julia Library for Interatomic Potentials☆83Updated last week
- Julia package towards classical molecular modeling of nanoporous materials☆50Updated 2 months ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆47Updated 2 weeks ago
- TChem - A Software Toolkit for the Analysis of Complex Kinetic Models☆52Updated 11 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆57Updated 3 weeks ago
- ☆33Updated 2 weeks ago
- A research-grade quantum chemistry program written in Julia☆63Updated 3 years ago
- Ideal Adsorbed Solution Theory☆46Updated 3 years ago
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆11Updated 11 months ago
- The Pitzer model for chemical activities and equilibria in aqueous solutions in Python☆16Updated this week
- ☆82Updated 5 months ago
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆21Updated last month
- A short course designed to introduce key concepts in computational thermodynamics to chemical engineers☆21Updated 6 months ago
- Chemical equilibrium for electrolytes system in pure python.☆26Updated 2 years ago
- RHEOS - Open Source Rheology data analysis software☆39Updated last month
- Arjuna Public Documentation for Users☆14Updated last year
- Thermopack is a thermodynamic model library for fluid properties and PVT calculations☆47Updated 3 weeks ago
- ☆43Updated this week
- Package to handle integrals over Gaussian-type atomic orbitals.☆28Updated 3 months ago