This study of Australian business institutions and practices places the rise of big business in Australia in a comparative context through a study of its 100 largest firms in the first six and a half decades of the 20th century.
Unlike many of the wealthy economies of the northern hemisphere, Australia's lists of the 100 largest firms were dominated up to World War II by those from the resource and service industries. The high levels of foreign direct investment in the resources and manufacturing industries is also highlighted. Other chapters employ 21st-century theories of the firm to explore business behaviour in more depth.

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles-such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles-are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry.
This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including:
* Quantum Monte Carlo methods in chemistry
* Monte Carlo methods for real-time path integration
* The Redfield equation in condensed-phase quantum dynamics
* Path-integral centroid methods in quantum statistical mechanics and dynamics
* Multiconfigurational perturbation theory-applications in electronic spectroscopy
* Electronic structure calculations for molecules containing transition metals
* And more
Contributors to New Methods in Computational Quantum Mechanics
KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden
DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois
MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia
REINHOLD EGGER, Fakult't f?r Physik, Universit't Freiburg, Freiburg, Germany
ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York
RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York
MARKUS P. F?LSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden
K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa
C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California
PER-?KE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden
MANUELA MERCH?n, Departamento de Qu?mica F?sica, Universitat de Val?ncia, Spain
LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois
STEFANO OSS, Dipartimento di Fisica, Universit? di Trento and Istituto Nazionale di Fisica della Materia, Unit? di Trento, Italy
KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium
W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York
BJ?RN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden
LUIS SERRANO-ANDR?S, Department of Theoretical Chemistry, Chemical Center, Sweden
PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden
WALTER THIEL, Institut f?r Organische Chemie, Universit't Z?rich, Z?rich, Switzerland
GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania
C. Z. Wang, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa

This text deals with the advantages of rare earth activated phosphors for the development of solid state lighting technology and in enhancing the light conversion efficiency of Si solar cells. The book initiates with a short overview of the atomic and semiconductor theory followed by introduction to phosphor, its working mechanism, role of rare earth ions in the lighting and PV devices and host materials being used. Further, it introduces the applications of inorganic phosphor for the development of green energy and technology including advantages of UP/DC conversion phosphor layers in the enhancing the cell response of PV devices. Key Features: Focuses on discussion of phosphors for both solid state lighting and photovoltaics applications Provides introduction for practical applications including synthesis and characterization of phosphor materials Includes broad, in-depth introduction of semiconductors and related theory Enhances the basic understanding of optical properties for rare earth phosphors Covers up-conversion and down-conversion phosphor for energy harvesting applications

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

"Volume 25 introduces methods for the preparation of carbyne and addresses theoretical issues; discusses carbyne properties, spectroscopy, and chemical and crystal structure; explains the use of x-ray and neutron scattering for the structural evaluation of carbonaceous materials; and more."

Nuclear magnetic resonance (NMR) is widely used across many fields of science because of the rich data it produces, and some of the most valuable data come from studies of nuclear spin relaxation in solution. The first edition of this book, published more than a decade ago, provided an accessible and cohesive treatment of the field. The present second edition is a significant update, covering important new developments in recent years. Collecting relaxation theory, experimental techniques, and illustrative applications into a single volume, this book clarifies the nature of the phenomenon, shows how to study it and explains why such studies are worthwhile. Coverage ranges from basic to rigorous theory and from simple to sophisticated experimental methods. Topics include cross-relaxation, multispin phenomena, relaxation studies of molecular dynamics and structure and special topics such as relaxation in systems with quadrupolar nuclei, in paramagnetic systems and in long-living spin states. Avoiding overly demanding mathematics, the authors explain spin relaxation in a manner that anyone with a familiarity with NMR can follow. The focus is on illustrating and explaining the physical nature of relaxation phenomena. Nuclear Spin Relaxation in Liquids: Theory, Experiments and Applications, 2nd edition, provides useful supplementary reading for graduate students and is a valuable reference for NMR spectroscopists, whether in chemistry, physics or biochemistry.

Covers: structure of metallic glass alloys; theory of magnetism in noncrystalline solids; electronic structure of metallic glasses; magnetism in transition metal base amorphous alloys; application of metallic glasses in low-frequency magnetic devices; magnetic material properties and applications of metallic glasses in electronic devices; rare-earth transition metal base alloys; corrosion properties of amorphous alloys.

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand not only what molecular modeling programs do, but also the gist of research papers that describe molecular modeling results. Written in a succinct manner using informal language, the book presents concise coverage of key concepts suitable for novices to the field. It begins by examining the potential energy surface (PES), which provides the connection between experimental data and molecular modeling. It explores ways to calculate energy by molecular and quantum mechanics. It describes molecular properties and the condensed phase, and shows how to extract and interpret information from a program output. The author uses hands-on exercises to illustrate concepts and he supplements the text with a blog containing animated tutorials and interactive figures. Drawn from the author's own lecture notes from a class he taught for many years at the University of Iowa, this volume introduces topics in such a way that beginners can clearly comprehend molecular modeling results. A perfect supplement to a molecular modeling textbook, the book offers students the "hands-on" practice they need to grasp sophisticated concepts. In addition to his blog, the author maintains a website describing his research and one detailing his seminars.

This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics.

Introduction to Crystal Growth: Principles and Practice teaches readers about crystals and their origins. It offers a historical perspective of the subject and includes background information whenever possible. The first section of this introductory book takes readers through the historical development and motivation of the field of crystal growth. With more than 40 years of experience in the field, the author covers nucleation, two-dimensional layer growth mechanism, defects in crystals, and screw dislocation theory of crystal growth. He also explains some aspects of the important subject of phase diagrams. The second section focuses on the experimental techniques of crystal growth. For practicing crystal growers, the book provides nuts-and-bolts techniques and tips. It discusses the major techniques categorized by solid-solid, liquid-solid, and vapor-solid equilibria and describes characterization techniques essential to measuring the quality of grown crystals.

Written by highly regarded experts in the field, this book covers many of the major themes of chemical and biochemical physics, addressing important issues, from concept to technology to implementation. It provides new research and updates on a variety of issues in physical chemistry and biochemical physics. Many chapters include case studies and supporting technologies and explain the conceptual thinking behind current uses and potential uses not yet implemented. By providing an applied and modern approach, this volume presents a wide-ranging view of current developments in applied methodologies in chemical and biochemical physics research.

The crystallization of proteins and nucleic acids and/or their complexes has become more highly automated but is still often a trial and error based approach. In parallel, a number of X-ray diffraction based techniques have been developed which explain the physical reasons limiting the resulting crystallographic data and thus show how that data may be improved. Crystal growth is also pivotal in neutron crystallography, which establishes the hydrogen and hydration aspects. Thus this book is aimed at addressing the science behind obtaining the best and most complete structural data possible for biological macromolecules, so that the detailed structural biology and chemistry of these important molecules emerge. Crystal imperfections such as twinning and lattice disorders, as well as multiple crystal situations, and their possible remedies, are also described. The small crystal frontier in micro-crystal crystallography, crystallites in powders and finally down to the proposed single molecule structure determination of X-ray lasers are covered. Overall this interdisciplinary book will interest crystal growers, X-ray and neutron physicists and the biological crystallographers, including graduate students.

Brownian diffusion is the motion of one or more solute molecules in a sea of very many, much smaller solvent molecules. Its importance today owes mainly to cellular chemistry, since Brownian diffusion is one of the ways in which key reactant molecules move about inside a living cell. This book focuses on the four simplest models of Brownian diffusion: the classical Fickian model, the Einstein model, the discrete-stochastic (cell-jumping) model, and the Langevin model. The authors carefully develop the theories underlying these models, assess their relative advantages, and clarify their conditions of applicability. Special attention is given to the stochastic simulation of diffusion, and to showing how simulation can complement theory and experiment. Two self-contained tutorial chapters, one on the mathematics of random variables and the other on the mathematics of continuous Markov processes (stochastic differential equations), make the book accessible to researchers from a broad spectrum of technical backgrounds.

Water, with its simple molecular structure, reveals a complex nature upon interaction with other molecules and surfaces. Water at Interfaces: A Molecular Approach provides a broad, multidisciplinary introduction to water at interfaces, focusing on its molecular characteristics. The book considers interfaces at different length scales from single water molecules to involvement of large numbers of water molecules, and from one-dimensional to three-dimensional interfaces. It begins with individual water molecules, describing their basic properties and the fundamental concepts that form the basis of this book.
The text explores the main interfaces involving pure and ion-free condensed (liquid and solid) water, including water vapor/liquid water, liquid/oil, and liquid/solid interfaces. It examines water molecules on ideal surfaces well-ordered (crystalline) and defect-free covering topics such as electronic structure using frontier orbitals and substrate-induced structuring. The book discusses the affinity of water to surfaces, hydrophobicity and hydrophilicity, emphasizing two extreme cases of affinity. It then addresses real solid surfaces where water/solid interfaces play a key role in actual working conditions, examining water purification, photocatalytic activity, corrosion and degradation, and atmospheric agents.
The final chapter deals with the interaction of water with the heterogeneous and complex surfaces of biomolecules, which can both influence the structure of the surrounding water and be modulated by the surrounding liquid. The author discusses simple to more complex biomolecules from peptides to proteins, nucleic acids, and membranes."

Using fractal analysis, irreversible aggregation models, synergetics, and percolation theory, this book describes the main reactions of high-molecular substances. It is the first to give the structural and physical grounds of polymers synthesis and curing based on fractal analysis. It provides a single equation for describing the relationship between the reaction rate constants and the equilibrium constants with the nature of the medium.

A full understanding of modern chemistry is impossible without quantum theory. Since the advent of quantum mechanics in 1925, a number of chemical phenomena have been explained, such as electron transfer, excitation energy transfer, and other phenomena in photochemistry and photo-physics. Chemical bonds can now be accurately calculated with the help of a personal computer. Addressing students of theoretical and quantum chemistry and their counterparts in physics, Chemical Physics: Electrons and Excitations introduces chemical physics as a gateway to fields such as photo physics, solid-state physics, and electrochemistry. Offering relevant background in theory and applications, it covers the foundations of quantum mechanics and molecular structure, as well as more specialized topics such as transfer reactions and photochemistry.

Chemical reactions at high pressures are widely used in modern technology (supercritical extraction is an example). On the other hand, critical phenomena is the more advanced field in statistical mechanics. There are thousands of theoretical and experimental articles published by physicists, chemists, biologists, chemical engineers and material scientists, but, to our knowledge, there are no books which link these two phenomena together. This book sums up the results of 222 published articles, both theoretical and experimental, which will be of great benefit to students and all researchers working in this field.

Charged Particle and Photon Interactions with Matter offers in-depth perspectives on phenomena of ionization and excitation induced by charged particle and photon interactions with matter in vivo and in vitro. This reference probes concepts not only in radiation and photochemistry, but also in radiation physics, radiation biochemistry, and radiation biology as well as recent applications in medicine and material, environmental, space, and biological science and engineering. It studies reports on the interactions of high-energy photons, specifically in the vacuum ultraviolet-soft X-ray region to offer fundamental information on the primary processes of the interactions of charged particles with matter.

Edited by Nobel prize winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. Experts in the field present comprehensive analyses of subjects of interest, and the format encourages the expression of individual points of view. Chapters in Volume 121 include:

• Ultrafast dynamics and spectroscopy of bacterial photosynthetic reaction centers
• Polymer melts at solid surfaces
• Morphology of surfaces in mesoscopic polymers, surfactants, electrons, or reaction-diffusion systems: methods, simulations, and measurements
• Infrared lineshapes of weak hydrogen bonds: recent quantum developments
• Two centre effects in ionization by ion-impact in heavy-particle collisions
• Evolution times of probability distributions and averages — exact solutions of the Kramer's Problem
• Ab initio quantum molecular dynamics

Advances in Chemical Physics remains the premier venue for presentations of new findings in the field.

Quantum Mechanics for Chemists is designed to provide chemistry undergraduates with a basic understanding of the principles of quantum mechanics. The text assumes some knowledge of chemical bonding and a familiarity with the qualitative aspects of molecular orbitals in molecules such as butadiene and benzene. Thus it is intended to follow a basic course in organic and/or inorganic chemistry. The approach is rather different from that adopted in most books on quantum chemistry in that the Schr/dinger wave equation is introduced at a fairly late stage, after students have become familiar with the application of de Broglie-type wavefunctions to free particles and particles in a box. Likewise, the Hamiltonian operator and the concept of eigenfunctions and eigenvalues are not introduced until the last two chapters of the book, where approximate solutions to the wave equation for many-electron atoms and molecules are discussed. In this way, students receive a gradual introduction to the basic concepts of quantum mechanics. Ideal for the needs of undergraduate chemistry students, Tutorial Chemistry Texts is a major series consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. Each book provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples."

Multidimensional Lithium-Ion Battery Status Monitoring focuses on equivalent circuit modeling, parameter identification, and state estimation in lithium-ion battery power applications. It explores the requirements of high-power lithium-ion batteries for new energy vehicles and systematically describes the key technologies in core state estimation based on battery equivalent modeling and parameter identification methods of lithium-ion batteries, providing a technical reference for the design and application of power lithium-ion battery management systems. Reviews Li-ion battery characteristics and applications. Covers battery equivalent modeling, including electrical circuit modeling and parameter identification theory Discusses battery state estimation methods, including state of charge estimation, state of energy prediction, state of power evaluation, state of health estimation, and cycle life estimation Introduces equivalent modeling and state estimation algorithms that can be applied to new energy measurement and control in large-scale energy storage Includes a large number of examples and case studies This book has been developed as a reference for researchers and advanced students in energy and electrical engineering.

Recent advances in both experimental techniques and theoretical methodologies have meant that increasingly sophisticated studies concerning the formation, structures, energetics, and reaction dynamics of state- or energy-selected molecular ions can now be performed. In order to better serve the ion chemistry and physics community, each volume of this series will be dedicated to reviewing a specific topic, emphasizing new experimental and theoretical developments in the study of ions. The Wiley Series in Ion Chemistry and Physics will help stimulate new research directions and point to future opportunities in the field of ion chemistry and physics. This fourth volume is devoted to developments associated with the high resolution study of molecular photoionization, presented from both experimental and theoretical viewpoints. This field has been revolutionized in recent years through the rapid development of zero kinetic energy (ZEKE) photoelectron spectroscopy, which is featured prominently within this volume. These advances have expanded the researcher' s ability to probe not just structural features, but also the detailed dynamics of a system, resulting in the interest and applicability of the technique being broadened to areas of chemical physics extending beyond the traditional study of photoionization per se. Each of the twelve chapters making up this volume is written by leading researchers in their respective fields.