Methane monooxygenases (MMOs) mediate the facile conversion of methane into methanol
in methanotrophic bacteria with high efficiency under ambient conditions. Because the …

Conspectus Mode specificity is defined by the differences in reactivity due to excitations in
various reactant modes, while bond selectivity refers to selective bond breaking in a …

A global potential energy surface for the H 2+ OH↔ H 2 O+ H reaction has been constructed
using the neural networks method based on∼ 17 000 ab initio energies calculated at …

Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …

Bimolecular reactions of phenyl-type radicals with the C4 and C5 hydrocarbons
vinylacetylene and (methyl-substituted) 1, 3-butadiene have been found to synthesize …

This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …

Vibrational motions of a polyatomic molecule are multifold and can be as simple as stretches
or bends or as complex as concerted motions of many atoms. Different modes of excitation …

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

It has been long established that the transition state for an activated reaction controls the
overall reactivity, serving as the bottleneck for reaction flux. However, the role of the …

We describe a novel theoretical approach to the bimolecular nucleophilic substitution (SN2)
reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a …