Isobutanol is a prototype biofuel, and sorting out the mechanism of its combustion is an important objective where theoretical modeling can provide information that is unavailable and not easily obtai
For reactions, the values listed are for microscopic rate constants. For second-order reactions, the corresponding λ values can be calculated from Eqs 2 or 26, depending on the type of reaction. The p
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract OpenSMOKE++ is a general framework for numerical simulations of reacting systems w
Merged dataset from a kinetic Monte Carlo simulation of the lattice-based Brusselator model, performed using software Zacros (http://zacros.org; v3.00dev, commit hash a620e1a56ec45622488646bf
Total potential (E) and Thermal correction to Gibbs Free Energies obtained using SMD/M06-2X/def2-TZVP//SMD/M06-2X/6-31G(d) level of theory in dichloroethane and Cartesian coordinates for all of the ca
