KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†

MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions

(2012) David R. Glowacki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

(2011) Tao Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

(2011) Tao Yu et al.   Chemical Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Energy transfer in master equation simulations: A new approach

(2009) John R. Barker   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies

(2008) S.G. Andrade et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM