This paper presents a general method for reaction-path calculations with redundant
curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of …

Calculations have been carried out for the thermal decomposition of silane, chlorosilane,
dichlorosilane, and trichlorosilane. In each case, the stationary point geometries and …

In this paper we propose a method for carrying out variational transition state theory
calculations without first obtaining a converged minimum-energy path (MEP). We illustrate …

This study focuses on the homogeneous gas-phase formation of polychlorinated dibenzo-p-
dioxins (PCDDs) and dibenzofurans (PCDFs) from the 2, 4, 6-trichlorophenol (2, 4, 6-TCP) …

An understanding of the reaction mechanism of polychlorinated dibenzo-p-dioxins and
dibenzofurans (PCDD/Fs) formation is crucial for any attempt to prevent PCDD/Fs formation …

The chlorophenoxy radical (CPR) is a key intermediate species in the formation of
polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs). In municipal waste …

The most direct route to the formation of polychlorinated dibenzo-p-dioxins and
dibenzofurans (PCDD/Fs) in combustion and thermal processes is the gas-phase reaction of …

This study investigated the homogeneous gas-phase formation of polybrominated dibenzo-p-
dioxin/dibenzofurans (PBDD/Fs) from 2-BP, 2, 4-DBP, and 2, 4, 6-TBP as precursors. First …

Reactions of chlorophenols with atomic H are important initial steps for the formation of
polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) in incinerators. Detailed …

We present transfer rates for the concerted hydrogen exchange in cyclic water clusters (H 2
O) n (n= 3, 4) based on ab initio hypersurfaces. The studied hydrogen exchange involves …