Download Essentials of Computational Chemistry: Theories and Models by Rutger A. van Santen, Matthew Neurock PDF

By Rutger A. van Santen, Matthew Neurock

This can be the 1st ebook to provide either classical and quantum-chemical techniques to computational equipment, incorporating the numerous new advancements during this box from the previous few years. Written particularly for "non"-theoretical readers in a comfortably understandable and implemental sort, it contains a number of functional examples of various levels of trouble. equally, using mathematical equations is lowered to a minimal, focusing simply on these vital for experimentalists. sponsored through many wide tables containing targeted facts for direct use within the calculations, this is often the best significant other for all these wishing to enhance their paintings in sturdy country study.

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Extra resources for Essentials of Computational Chemistry: Theories and Models

Example text

For instance, in metal particles, the metal atoms at the interface are often not completely reduced. This can lead to unique activity at the interface and can lead to a perturbation in the chemical reactivity of active centers removed from the interface. As a third effect, the support can impart unique properties to the particle due to charge transfer between the active particle and the support and electronic perturbations due to structural defects in the support which would influence its reactivity.

E. the effects of the cavity, the support, alloy composition and structure, and defects at the catalyst surface; long-range electrostatic forces between the catalyst and the reactive complex; relaxation and reconstruction of the surface; promoters and lateral interactions between surface adsorbates that change with reaction conditions. Molecular Heterogeneous Catalysis. Rutger Anthony van Santen and Matthew Neurock Copyright © 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ISBN: 3-527-29662-X 20 Chapter 2 The third predominant issue refers to whether the active site and its environment can be treated statically or whether one must follow their dynamics.

Clark, J. A. F. R. ), The Encyclopedia of Computational Chemistry, Wiley, New York (1998) 12. S. Marti, M. Roca, J. Andres, V. Moliner, E. Silla, I. Tu˜ non, J. Bertran, Chem. Soc. Rev. 2, 98 (2004) 13. V. Pallassana, M. C. Coulston, J. Phys. Chem. B103, 8973 (1999) 14. A. van Santen, M. Neurock, Catal. Rev. Sci. Eng. 37, 557 (1995) 15. G. W. Lewis, P. M. M. A. Catlow, in Zeolites and Related Microporous Materials, State of the Art 1994, Vol. A. Catlow, in: Handbook of Heterogeneous Catalysis, Vol.

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