Pinned Repositories
MEL
Master Equation based Lumping code for integrating single PESs into global kinetic schemes
OpenSmoke_RXN_CLASS
OS postprocessing for mech organization into reaction classes
SciExpeM_API
Python API Wrapper for SciExpeM
autochem
tools for manipulating molecular descriptors
autofile
file system schema and interface for automech
autoio
AutoNonBoltzmann
Automated calculations of non-Boltzmann kinetics sequences.
autoparse
wraps python.re for intelligible regular expression syntax
elstruct
a uniform interface for electronic structure codes
KinBot
Automated reaction pathway search for gas-phase molecules
lpratalimaffei's Repositories
lpratalimaffei/MEL
Master Equation based Lumping code for integrating single PESs into global kinetic schemes
lpratalimaffei/OpenSmoke_RXN_CLASS
OS postprocessing for mech organization into reaction classes
lpratalimaffei/SciExpeM_API
Python API Wrapper for SciExpeM
lpratalimaffei/autochem
tools for manipulating molecular descriptors
lpratalimaffei/autofile
file system schema and interface for automech
lpratalimaffei/autoio
lpratalimaffei/AutoNonBoltzmann
Automated calculations of non-Boltzmann kinetics sequences.
lpratalimaffei/autoparse
wraps python.re for intelligible regular expression syntax
lpratalimaffei/elstruct
a uniform interface for electronic structure codes
lpratalimaffei/KinBot
Automated reaction pathway search for gas-phase molecules
lpratalimaffei/mechanalyzer
lpratalimaffei/mechdriver
molecular property routines using electronic structure calls
lpratalimaffei/MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
lpratalimaffei/ProjRot
lpratalimaffei/RateFit
lpratalimaffei/sciexpem