Superatoms

Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Presents the most innovative results in carbene chemistry, setting the foundation for new discoveries and applications The discovery of stable carbenes has reinvigorated carbene chemistry research, with investigators seeking to develop carbenes into new useful catalysts and ligands. Presenting the most innovative and promising areas of carbene research over the past decade, this book explores newly discovered structural, catalytic, and organometallic aspects of carbene chemistry, with an emphasis on new and emerging synthetic applications. Contemporary Carbene Chemistry features contributions from an international team of pioneering carbene chemistry researchers. Collectively, these authors have highlighted the most interesting and promising areas of investigation in the field. The book is divided into two parts: Part 1, Properties and Reactions of Carbenes, explores new findings on carbene stability, acid-base behavior, and catalysis. Carbenic structure and reactivity are examined in chapters dedicated to stable carbenes, carbodicarbenes, carbenes as guests in supramolecular hosts, tunneling in carbene and oxacarbene reactions, and ultrafast kinetics of carbenes and their excited state precursors. Theoretical concerns are addressed in chapters on computational methods and dynamics applied to carbene reactions. Part 2, Metal Carbenes, is dedicated to the synthetic dimensions of carbenes, particularly the reactions and catalytic properties of metal carbenes. The authors discuss lithium, rhodium, ruthenium, chromium, molybdenum, tungsten, cobalt, and gold. All the chapters conclude with a summary of the current situation, new challenges on the horizon, and promising new research directions. A list of key reviews and suggestions for further reading also accompanies every chapter. Each volume of the Wiley Series on Reactive Intermediates in Chemistry and Biology focuses on a specific reactive intermediate, offering a broad range of perspectives from leading experts that sets the stage for new applications and further discoveries.

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This volume explores the following topics:

• Thermodynamic Perturbation Theory for Associating Molecules
• Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium
• Sponteneous Symmetry Breaking in Matter Induced by Degeneracies and Pseudogeneracies
• Mean-Field Electrostatics Beyond the Point-Charge Description
• First Passage Processes in Cellular Biology
• Theoretical Modeling of Vibrational Spectra and Proton Tunneling in Hydroen-Bonded Systems

A comprehensive overview of recent developments in the field of non-oxide ceramics with special emphasis placed on the combustion synthesis of group I-VI nitrides and oxynitrides. To ensure the widest possible perspective, the authors are experts in academia, industry, or government research, and each chapter discusses different synthetic methods and process parameters, as well as important material properties and applications. The result is invaluable reading for researchers and practitioners in the industry as well as those looking for an introduction to the field. It is equally of great interest to chemists and materials scientists as well as engineers working in the area of inorganic and solid-state chemistry, structural and functional materials, catalysis, metallurgy, and electrochemistry.