The electronics industry is driven by the trend for miniaturization. As component dimensions shrink, conventional materials quickly reach their limits where novel materials are essential to bridge the gaps. Molecular modeling can provide insights on inter-relationship between properties and electrical, thermal, and reliability aspects of devices, and allow one to ask detailed questions without the need for many complex experimental characterizations. Chemical vapor deposition (CVD) is an essential process in the production of devices such as microprocessors and memory chips. A special case of CVD, Atomic Layer Deposition (ALD), has received increased attention recently because of its potential application for the deposition of high k gate oxides, copper diffusion barriers, conformal seed layers, and storage capacitor dielectrics. ALD allows deposition of atoms or molecules on a wafer a single layer at a time. Quantum chemistry calculations provide reaction mechanisms and mechanistic data that would be extremely time-consuming, and often impossible, to measure experimentally. This data provides input for process-scale simulation of CVD/ALD equipment. This investigation will focus on simulations of the early and late stages of ALD processing for high k dielectric materials.