The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Ammonia (NH 3) has recently received much attention as a promising future fuel for mobility
and power generation. The use of ammonia as a fueling vector can help curb global …

Roaming reactions were first clearly identified in photodissociation of formaldehyde 15 years
ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity …

The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies and …

While astrochemical models are successful in reproducing many of the observed interstellar
species, they have been struggling to explain the observed abundances of complex organic …

A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …

Poly (oxymethylene) dimethyl ethers (POMDMEs) with the general chemical formula of CH 3
O (CH 2 O) n CH 3 (n> 1) are promising oxygenated alternative fuels with substantial soot …

In this paper we report the detection and identification of the keto-hydroperoxide
(hydroperoxymethyl formate, HPMF, HOOCH2OCHO) and other partially oxidized …

The pyrolysis and low-to intermediate temperature oxidation chemistry of dimethoxymethane
(DMM), the simplest oxymethylene ether, is studied theoretically and experimentally in a …

Recent experiments on low-temperature oxidation of dimethyl ether (DME) at atmospheric
pressure reveal much lower fuel conversion than the predictions of all published models …