Starting from previous benchmark CBS-QB3 electronic structure calculations (Conforti, P. F.; Braunstein, M.; Dodd, J. A. J. Phys. Chem. A 2009, 113, 13752), we develop two global potential energy surfaces for O((3)P) + DMMP collisions, using the specific reaction parameters approach. Each surface is simultaneously fit along the three major reaction pathways: hydrogen abstraction, hydrogen elimi...

I. Foreword Our studies are directed at determining the adsorption mechanisms and reaction pathways for the chemical warfare agent simulant (CWA) for GB (Sarin) on metal oxide surfaces and nanoparticles. By learning about how surface structure, nanoparticle size, composition, and surface co-adsorbates affect the overall interfacial chemistry, we are providing insight that can be applied toward ...

In this study the molecular geometries, experimental vibrational and electronic absorption spectra and quantum chemical calculations of free dimethyl phenylphosphonite, (C8H11PO2), (with synonym, dimethoxyphenylphosphine or phenyldimethoxyphosphine) (Abbreviated as DMPP) and its [Cd(DMPP)].Cl2.H2O metal halide complex have been investigated by using elemental analysis, FT-IR, micro-Raman and UV...

Metal oxide 1D nanowires are probably the most promising structures to develop cheap stable and selective chemical sensors. The purpose of this contribution is to review almost two-decades of research activity at the Sensor Lab Brescia on their preparation during by vapor solid (n-type In₂O₃, ZnO), vapor liquid solid (n-type SnO2 and p-type NiO) and thermal evaporation and oxidation (n-type ZnO...

A new Gauss elimination algorithm is presented for solving sparse, nonsymmetric linear systems arising from partial differential equation (PDE) problems. It is particularly suitable for use on distributed memory message passing (DMMP) multiprocessor computers and it is presented and analyzed in this context. The objective of the algorithm is to exploit the sparsity (Le., reducing both computati...

Planar Laser Induced Fluorescence (pLIF) is used to measure OH concentration profiles in an atmospheric pressure, opposed flow, propane (C~)/air flame. Flame inhibiting agents CF~r, N2, Fe(CO)s, C~7H, C~6H2, CH~(O)(OCH3h, and P~~6 were added to the flame and relative OH concentration profiles were measured as each flame was extinguished. The OH profiles illustrate that addition of N2, C~6H2, an...

Same as Report (SAR) 18. NUMBER