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Quantum
Chemical Calculations of Surfaces and Interfaces of Materials
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Edited by
Vladimir A. Basiuk, Universidad Nacional Autónoma
de México, Mexico
Editor-in-Chief, Journal of Scanning
Probe Microscopy (www.aspbs.com/jspm)
Piero Ugliengo, University of Torino, Italy |
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January
2010
500 pages, Hardcover, Color images
IISBN: 1-58883-138-8
US$399.00 |
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ABOUT
THIS BOOK |
| This
interdisciplinary book focuses on the applications of quantum
chemical theory for the calculations of chemical and physical
properties of surfaces and interfaces of materials. This book brings
together theoretical chemists and experimental material scientists
to share experience on how valuable information on the structure of
solid surfaces, their reactivity and selectivity in different
chemical processes, as well as electronic and spectral properties
can be complemented by means of theoretical treatment in order to
predict experimental results. A special emphasis is put on the use
of density functional theory and related methods, within different
approximations (local density and general gradient approximations),
with variable basis sets, cluster and periodic models, static and
dynamic calculations. The materials considered range from relatively
simple metal and graphite surfaces to confined geometries such as
zeolite cages and carbon nanotubes, with their present and future
practical applications in adsorption, heterogeneous catalysis,
emission control, fuel cells, semiconductors, sensors, among others.
This book contains 17 state-of-the-art review chapters written by
world's leading authorities in the field. |
CONTENTS
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Periodic Ab Initio Simulation of Oxide Epi-Layers on Simple
Metal Surfaces |
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Spectroscopy and Reactivity of Molecules on Metal Surfaces
from DFT Calculations |
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Ab Initio Calculations with a Gaussian Basis Set for
Metallic Surfaces and the Adsorption |
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Catalysis by Gold Containing Systems: Selectivity Is the
Key |
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Intracage Chemistry in Zeolitic Systems: The Car-Parrinello
Approach |
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Structural Properties of Water in Confined Geometries: An
Ab Initio Molecular Dynamics Description |
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Characterization of Structure and Reactivity of Transition
Metal Ions in Zeolites Using Static and Molecular Dynamics DFT
Calculations |
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Theoretical Ab Initio and DFT Studies on Interactions of
Small Molecules with Transition Metal Modified Zeolites and
Titania Catalysts: Structures, Reaction Mechanisms, IR
Properties, |
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Theoretical Modeling: An Access to Molecular Understanding
of Single-Site Silica Based Heterogeneous Catalysts |
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Quantum Chemical Simulations of Emission Control Catalysts |
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Periodic DFT Studies on Adsorption and Reactivity on Metal
and Metal Oxide Surfaces |
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Quantum Mechanical Calculations of Electronic and Optical
Properties of Semiconductor Surfaces |
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Applications of DFT Calculations to Chemical Gas Sensors:
Design and Understanding |
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Quantum Chemical Calculations of Surface and Interfacial
Reactions in Solid Oxide Fuel Cells |
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Chemical Reactivity and Structural Properties of the
Surface of Graphite via Density Functional Calculations |
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Ab Initio Simulations of Chemical Reactions in
Nanostructured Carbon Materials |
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Adsorption and Chemical Reactions on Carbon Nanotubes:
Density Functional Theory and Related Methods |
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And much more …………….. |
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READERSHIP
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| The book
is intended for audience working in the fields of molecular
modeling, quantum chemistry, inorganic and organic chemistry,
chemical reactivity, adsorption, catalysis, surface science,
materials science, and nanotechnology.
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