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 …

Understanding the energy it takes to build or break chemical bonds is essential for scientists
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …

TECHNICAL PUBLICATION. Reports of completed research or a major significant phase of
research that present the results of NASA programs and include extensive data or …

Active Thermochemical Tables (ATcT) thermochemistry for the sequential bond
dissociations of methane, ethane, and methanol systems were obtained by analyzing and …

We review the photodissociation dynamics of formaldehyde with an emphasis on recent
calculations that make use of a global ab initio-based potential energy surface for the S0 …

Theoretical calculations and experimental values from the recent literature are used to
construct and evaluate a high precision gas-phase acidity scale. Gas-phase acidities at 0 K …

Ethanol (C2H5OH) is one of the most common alcohol molecules observed in various space
media (molecular clouds, star formation regions, and, highly likely, interstellar ices), where it …

We report a global potential energy surface for formaldehyde. The surface is a combination
of six local fits joined smoothly by five switching functions. The fits are to roughly 80000 …

Full-dimensional, three-state, surface hop** calculations of the photodissociation
dynamics of formaldehyde are reported on ab initio potential energy surfaces (PESs) for …

Formaldehyde is a major indoor air pollutant and can cause serious health disorders in
residents. This work reports the removal of formaldehyde from gas streams via alumina …