Computational materials science /  
edited by Jerzy Leszczynski. 
 - 1st ed. 
 - Amsterdam ;  Boston :  Elsevier,  2004. 
 - xiii, 457 p.   ill. ;  25 cm. 
<br/><br/> includes index 
<br/><br/>1.	Chaos and Chemistry: Simple Models to Understand Chaos in Chemistry. ;<br/>2.	Reaction Network Analysis. The Kinetics and Mechanism of Water-Gas-Shift Reaction on Cu(111). ;<br/>3.	Clusters, the Intermediate State of Matter. ;<br/>4.	Computer Simulation of Fullerenes and Fullerites. ;<br/>5.	Theoretical Approaches to the Design of Functional Nanomaterials. ;<br/>6.	Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: The GTOFF Code. ;<br/>7.	Many-Body Luminescence from Highly Excited ;<br/>8.	Quantum-Confined Structures. ;<br/>9.	Spin-Polarised Surfaces: Current State of Density Functional Theory Investigations. ;<br/>10.	Simulating the Structure and Reactivity of Oxide Surfaces from First Principles. ;<br/>11.	A Theory-Guided Design of Bimetallic Nanoparticle Catalysts for Fuel Cell Applications. ;<br/>12.	Supported Metal Species and Adsorption Complexes on Metal Oxides and in Zeolites: Density Functional Cluster Model Studies.<br/> 
<br/><br/><label>ISBN: </label>0444513000 (alk. paper) 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Materials science--Mathematical models.<br/>Materials science--Computer simulation.
<br/><br/><label>Dewey Class. No.: </label>620.11011  / L644