The detailed description of chemical reaction rates is embodied in transition state theory
(TST), now recognized as one of the great achievements of theoretical chemistry. TST …

Since the discovery of roaming as an alternative molecular dissociation pathway in
formaldehyde (H2CO), it has been indirectly observed in numerous molecules. The …

In a recently developed approach to ab initio molecular dynamics (ADMP), we used an
extended Lagrangian to propagate the density matrix in a basis of atom centered Gaussian …

Tunneling corrections to the rate constant for unimolecular reactions in an isolated molecule
are treated within the standard transition state (ie, RRKM) theory of such processes. The …

Photodissociation of Simple Molecules in the Gas Phase | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …

Formaldehyde, HCHO, is the highest-volume carbonyl in the atmosphere. It absorbs sunlight
at wavelengths shorter than 330 nm and photolyses to form H and HCO radicals, which then …

Nonlocal density functional theory (NL) has been evaluated as a practical tool for theoretical
studies of organic reactions. Calculations on the two abstraction reactions A (* CH3+ CH4 …

Conclusion In conclusion, we wish to make several comments on the general methodology
of organic mechanism investigations. In our opinion the creation of a concise mechanistic …

Classical trajectories for H 2 CO→ H 2+ CO dissociation have been calculated directly from
ab initio molecular orbital computations at the HF/3-21G and HF/6-31G** levels of theory …

Small organic molecules provide a promising solution for the requirement to store large
amounts of hydrogen in a future hydrogen-based energy system. Herein, we report that …