This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …

Most studies of the impact of vibrational excitation on molecular reactivity have focused on
reactions with a late barrier (that is, a transition state resembling the products). For an early …

We report quasiclassical trajectory (QCT) calculations of the correlated product distributions
and branching ratios of the reactions F+ CHD 3 (v 1= 0, 1)→ HF (v)+ CD 3 (v) and DF (v)+ …

The H+ CH4 reaction is a prototype for gas-phase polyatomic reactions, just as the H+ H2
reaction1, 2 is a prototype for triatomic reactions, and it is an important reaction in …

The bimolecular hydrogen abstraction reactions of methane with atoms have become
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …

A new detailed chemical kinetic mechanism is presented for small fluorinated hydrocarbons.
Ab initio electronic structure theory is used to provide heats of formation with subchemical …

An accurate full-dimensional global potential energy surface (PES) for the F+ CH 4→ HF+
CH 3 reaction has been developed based on 19 384 UCCSD (T)/aug-cc-pVTZ quality ab …

We report the implementation of a previously suggested method to constrain a molecular
system to have mode-specific vibrational energy greater than or equal to the zero-point …

Moving beyond the six-atomic benchmark systems, we discuss the new age and future of
first-principles reaction dynamics, which investigates complex, multichannel chemical …