MESS(https://tcg.cse.anl.gov/papr/codes/mess.html): A master equation solver featuring these points:
- An arbitrary number of wells and bimolecular species may be treated without specifying a preferred reactant
- Rate constants for all channels are computed simultaneously at multiple temperatures and pressures
- The numerical grids are automatically generated
MESMER (https://www.chem.leeds.ac.uk/mesmer.html): an open-source master equation solver for Multi-Energy well reactions:
- Calculation of microcanonical rate coefficients. Plug-in classes presently allow the user access to a number of different methods for calculating k(E) including (i) RRKM theory, (ii) tunnelling corrected RRKM theory, (iii) the ILT method for calculating k(E)s from canonical rate coefficients fit to an Arrhenius expression, and (iv) non-adiabatic microcanonical transition state theory.
- Calculation of collisional energy transfer probabilities. Plug-in classes presently allow the user access to the exponential down model, which is the most commonly used energy transfer model.
- Calculation of rovibrational densities of states (DOS) for isomers, reactants, products, and transition states. Plug-in classes offer a number of different approaches for calculating both external and internal rotational DOS. MESMER can calculate external DOS using both classical and quantum partition functions for linear, spherical, symmetric, and asymmetric tops. For internal rotations, MESMER includes a method to calculate the DOS for a quantum mechanical hindered rotor.
Polyrate (https://comp.chem.umn.edu/polyrate/): a computer program for the calculation of chemical reaction rates of polyatomic species.
- For tight transition states it uses reaction-path (RP) variational transition state theory of Garret and Truhlar, and for loose transition states it uses variable-reaction-coordinate (VRC) variational transition state theory of Georgievskii and Klippenstein.
- The tunneling approximations available are zero-curvature tunneling (ZCT), small-curvature tunneling (SCT), large-curvature-tunneling (LCT), and optimized multidimensional tunneling (OMT).
- Pressure-dependent rate constants for elementary reactions can be computed using system-specific quantum RRK theory (SS-QRRK).
KisThelp (http://kisthelp.univ-reims.fr/): Kinetic and Statistical Thermodynamical Package
- gas-phase molecular thermodynamic properties (offering hindered rotor treatment) thermal equilibrium constants.
- transition state theory rate coefficients (TST, VTST) including one-dimensional tunnelling effects (Wigner and Eckart).
- RRKM rate constants, for elementary reactions with well-defined barriers.
APUAMA (https://link.springer.com/content/pdf/10.1007/s00894-017-3337-5.pdf): a free software designed to determine the reaction rate and thermodynamic properties of chemical species of a reagent system. With data from electronic structure calculations, the APUAMA determine the rate constant with tunneling correction, such as Wigner, Eckart and small curvature, and also, include the rovibrational level of diatomic molecules. The results are presented in the form of Arrhenius-Kooij form, for the reaction rate, and the thermodynamic properties are written down in the polynomial form.
CHIMERA (https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.10105): A software tool for reaction rate calculations and kinetics and thermodynamics analysis.
It provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs. CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice–Ramsperger–Kassel–Marcus theories. The program includes computational modules for simulation of gas-phase kinetics using simplified reactor models and for computation of chemical equilibria.
Database
- http://combdiaglab.engr.uconn.edu/database/rcm-database|
- http://combdiaglab.engr.uconn.edu/database/laminar-flame-speed-database
- https://github.com/pr-omethe-us/ChemKED-database
- http://rmg.mit.edu/database/
- https://atct.anl.gov/
- http://combustion.berkeley.edu/gri-mech/
- http://web.stanford.edu/group/haiwanglab/FFCM1/pages/FFCM1.html
- http://web.stanford.edu/group/haiwanglab/JetSurF/Index.html
- http://c3.nuigalway.ie/mechanisms.html
- http://ignis.usc.edu/Mechanisms/USC-Mech%20II/USC_Mech%20II.htm
- http://www.sandia.gov/kinetics/db/v2013-2.html
- https://combustion.llnl.gov/mechanisms
- http://www.erc.wisc.edu/chemicalreaction.php
- http://flame.nsrl.ustc.edu.cn/database/data.php
- http://kida.obs.u-bordeaux1.fr/
- http://mcm.leeds.ac.uk/MCM/home.htt
- http://iupac.pole-ether.fr/