Computational Modeling of Inorganic Nanomaterials

Stefan T. Bromley, PhD, is a research professor with the Catalan Institution for Research and Advanced Studies (ICREA) based in the Department of Physical Chemistry at the University of Barcelona, where he leads the Nanoclusters and Nanostructured Materials group. Dr. Bromley is the author of more than 120 refereed articles and seven book chapters. His main research interests include the structure and properties of inorganic nanoclusters and their use as novel materials building blocks. Dr. Bromley has become increasingly involved in the study of inorganic nanoclusters with respect to their astronomical importance. He earned a PhD in computational physics from the University of Southampton.Martijn A. Zwijnenburg, PhD, is a lecturer and UK Engineering and Physical Sciences Research Council (EPRSC) Career Acceleration fellow at University College London, where he leads the Computational Photochemistry of Materials research group. Dr. Zwijnenburg is the author of more than 50 refereed articles. His main research interests include the prediction of the excited state properties of inorganic nanostructured, polymeric, and molecular materials; the link between these excited state properties and the application of materials in photovoltaics and photocatalysis; and the generation of realistic structural models of materials. He earned a PhD in chemical engineering from Delft University of Technology.

• Structure and Dimensionality: Nanoclusters and Nanoparticles. One-Dimensional Nanosystems. Two-Dimensional Nanosystems. Nanocluster-Assembled Materials. Properties: Melting and Phase Transitions. Nanoparticles and Crystallization. Mechanical Properties of Inorganic Nanostructures. Thermal Properties of Inorganic Nanostructures. Modeling Optical and Excited-State Properties. Case Studies: Interfaces in Nanocrystalline Oxide Materials: From Powders toward Ceramics. Heterogeneous Catalysis: Vanadia-Supported Catalysts for Selective Oxidation Reactions. Metal-Supported Oxide Nanofilms. Cosmic and Atmospheric Nanosilicates. Index.

"The editors have delivered on their promise of a readable text, accessible to newcomers and useful for experts. This is not a random collection, but indeed a coherent book, very accessible and very useful. Its inner coherence and well-tempered quality match single-author textbooks, and it covers everything, from basic introductions to expert applications."—Professor Dr. Bernd Hartke, Institute for Physical Chemistry, University of Kiel"… an inspiring, accessible, yet authoritative read for undergraduates to seasoned simulators." —Dr. Dean C. Sayle, School of Physical Sciences, University of Kent"This engaging book provides an introduction to the field of computational nanoscience, using topical cases studies on some of the most commercially important inorganic nanomaterials. It will be a valuable resource for graduate students seeking to join our community, or more broadly for other researchers who want to understand how and why we do what we do."—Dr. Amanda S. Barnard, Office of the Chief Executive (OCE) Science Leader, CSIRO"… an excellent and logically structured overview written by renowned researchers in the field. This uniquely themed book provides a much-needed introduction to modeling the structure and properties of nanomaterials and further provides real case studies showing where nanomaterial modeling is important. The book is suitable for a range of readers, from undergraduate to research level, and would provide ideal pedagogical support for graduate courses involving materials modeling and/or computational nanoscience."—Professor Dr. Francesc Illas, Department of Chemical Physics and IQTCUB, University of Barcelona"… an invaluable guide both to those already working in the field of inorganic nanoscience and those entering this important area of contemporary science."—From the Foreword by Professor Richard Catlow, FRS, University College London