This volume depicts the recent advances in reaction dynamics with special emphasis on molecular beams and clusters, probing the transition state using femtosecond laser techniques, state-to-state photodissociation, chaos in chemical dynamics, gas-surface scattering and nonlinear laser techniques for probing liquid and solid surfaces.

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the "Conference on Current Trends in Computational Chemistry (CCTCC)" to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Organometallic Ion Chemistry features eight chapters, written by acknowledged authorities, covering the gas-phase chemistry of organometallic ions. Topics covered include: periodic trends in gas-phase thermochemistry of transition metal-ligand systems; ab initio calculations to determine electronic structure, geometric structure, and thermochemistry of metal-containing systems; electronic state effects on metal ion reactivity; organometallic ion photochemistry; applications of gas-phase electron transfer equilibria in organometallic redox thermochemistry. Also included are state of the art mass spectrometric instrumentation used in such studies. Finally, the book features - for the first time in one place - a comprehensive list (containing over 1500 entries) of metal ion-ligand bond energies, obtained from theory and experiment. An invaluable reference source for ion chemists, organometallic chemists and surface chemists, at both expert and graduate student levels.

Semiclassical Theory of Atoms presents a novel approach to theoretical atomic physics. The fundamental quantity in this new, powerful formalism is the effective potential, not the density. The starting point is the highly semiclassical approximation known as the Thomas-Fermi model. It is studied in great detail, and then refined in three steps by adding quantum corrections successively according to their importance. First, the strongly bound electrons are treated in detail. Second, the bulk of electrons is better described by introducing quantum corrections to the Thomas-Fermi treatment and by including the exchange interaction. At this stage, predicted binding energies, for instance, are correct to within a small fraction of a percent. Third, shell effects are introduced. The improved semiclassical treatment is then sufficiently refined to reproduce the systematics of the Periodic Table. It addresses the graduate student with a good knowledge of elementary quantum mechanics.

Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current and forward-looking perspectives on major developments in the field. Originally published in the journal, these outstanding contributions are now available in a hardcover print format. This collection will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal.

With contributions from Christopher J. Cramer, Gino A. DiLabio, Filipp Furche, Sophya Garashchuk, Peter M.W. Gill, Hua Guo, So Hirata, Brian K. Kendrick, Hans Lischka, Wenjian Liu, Fernando R. Ornellas, Irina Paci, Kirk A. Peterson, Markus Reiher, Jeffrey R. Reimers, Manuel Smeu, Seiichiro Ten-no, Diego Troya, Donald G. Truhlar, Christoph van Wullen, Dong H. Zhang

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This book introduces and explores modern developments in the well established field of Hamiltonian dynamical systems. It focuses on high degree-of-freedom systems and the transitional regimes between regular and chaotic motion. The role of nonlinear normal modes is highlighted and the importance of low-dimensional tori in the resolution of the famous FPU paradox is emphasized. Novel powerful numerical methods are used to study localization phenomena and distinguish order from strongly and weakly chaotic regimes. The emerging hierarchy of complex structures in such regimes gives rise to particularly long-lived patterns and phenomena called quasi-stationary states, which are explored in particular in the concrete setting of one-dimensional Hamiltonian lattices and physical applications in condensed matter systems. The self-contained and pedagogical approach is blended with a unique balance between mathematical rigor, physics insights and concrete applications. End of chapter exercises and (more demanding) research oriented problems provide many opportunities to deepen the reader's insights into specific aspects of the subject matter. Addressing a broad audience of graduate students, theoretical physicists and applied mathematicians, this text combines the benefits of a reference work with those of a self-study guide for newcomers to the field.

In this book, a novel optimization method inspired by a paradigm from nature is introduced. The chemical reactions are used as a paradigm to propose an optimization method that simulates these natural processes. The proposed algorithm is described in detail and then a set of typical complex benchmark functions is used to evaluate the performance of the algorithm. Simulation results show that the proposed optimization algorithm can outperform other methods in a set of benchmark functions.

This chemical reaction optimization paradigm is also applied to solve the tracking problem for the dynamic model of a unicycle mobile robot by integrating a kinematic and a torque controller based on fuzzy logic theory. Computer simulations are presented confirming that this optimization paradigm is able to outperform other optimization techniques applied to this particular robot application.

Computational methods have become an indispensible tool for elucidating the mechanism of organometallic reactions. This snapshot of state-of-the-art computational studies provides an overview of the vast field of computational organometallic chemistry. Authors from Asia, Europe and the US have been selected to contribute a chapter on their specialist areas. Topics addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of -systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters. The breadth and depth of the contributions demonstrate not only the crucial role that computational methods play in the study of a wide range of organometallic reactions, but also attest the robust health of the field, which continues to benefit from, as well as inspire novel experimental studies.

In this text the authors develop quantum dynamics of open systems for a wide class of irreversible processes starting from the concept of completely positive semigroups. This unified approach makes the material easily accessible to non-specialists and provides an easy access to practical applications. Written for graduate students, the book presents a wealth of useful examples; in particular, models of unstable and N-level systems are treated systematically and in considerable detail including new types of generated Bloch-equations. The general theory is extensively summarized from abstract dynamical maps to those obtained by a reduction of Hamiltonian dynamics under a Markovian approximation. Various methods of determining semigroup generators and the corresponding master equations are discussed including time-dependent and nonlinear generators. Further topics treated are a generalized H-theorem, quantum detailed balance and return to equilibrium, discrete quantum Boltzmann equation, nonlinear Schrodinger equation, spin relaxation by spin waves, entropy production and its generalization by a measure of irreversibiblity."

As semiconductor manufacturers implement copper conductors in advanced interconnect schemes, research and development efforts shift toward the selection of an insulator that can take maximum advantage of the lower power and faster signal propagation allowed by copper interconnects. One of the main challenges to integrating a low-dielectric constant (low-kappa) insulator as a replacement for silicon dioxide is the behavior of such materials during the chemical-mechanical planarization (CMP) process used in Damascene patterning. Low-kappa dielectrics tend to be softer and less chemically reactive than silicon dioxide, providing significant challenges to successful removal and planarization of such materials. The focus of this book is to merge the complex CMP models and mechanisms that have evolved in the past decade with recent experimental results with copper and low-kappa CMP to develop a comprehensive mechanism for low- and high-removal-rate processes. The result is a more in-depth look into the fundamental reaction kinetics that alter, selectively consume, and ultimately planarize a multi-material structure during Damascene patterning.

Prof. Baev presents in his book the development of the thermodynamic theory of specific intermolecular interactions for a wide spectrum of organic compounds: ethers, ketones, alcohols, carboxylic acids, and hydrocarbons. The fundamentals of an unconventional approach to the theory of H-bonding and specific interactions are formulated based on a concept of pentacoordinate carbon atoms. New types of hydrogen bonds and specific interactions are substantiated and on the basis of the developed methodology their energies are determined. The system of interconnected quantitative characteristics of the stability of specific intermolecular interactions is presented. The laws of their transformations are discussed and summarized. The new concept of the extra stabilizing effect of isomeric methyl groups on the structure and stability of organic molecules is introduced and the destabilization action on specific interactions is outlined.

"Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends" gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the Conference on Current Trends in Computational Chemistry (CCTCC) to which all authors have participated and contributed to its success.

This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the Structural Chemistry ? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals.

"Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends" is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers."

The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of structural chemistry such as the distortion of the nuclear framework to a lower-symmetry conformation have received an increasing attention, as well as the dynamics on the coupled potential energy surfaces.
The Jahn-Teller intersections are now recognized as prototype cases of conical intersections where the nuclear motion is known to be inherently nonadiabatic in nature and interchanges freely between the different potential energy surfaces. In the condensed phase especially, the significance of the Jahn-Teller effect has been increasingly appreciated, following the discovery of superconductivity in the fullerides and of very large ("colossal") magnetoresistance in the manganite perovskites. Indeed, these materials are particularly challenging since the Jahn-Teller interaction competes with electronic correlation effects.
"Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications" provides an in-depth discussion of the Jahn-Teller effect and vibronic interactions as reflected by the contributions presented at the XX International Conference on the Jahn-Teller effect, Fribourg, Switzerland, 2010. The following topics have been treated in a clear and concise way:
Complex topologies of Jahn-Teller effect and conical intersections
Multi-state vibronic interactions on strongly coupled potential energy surfaces
Interplay of vibronic and spin-orbit coupling
Strain in Jahn-Teller systems and cooperative Jahn-Teller effect
Orbital ordering and its relation to ferromagnetism, ferroelectricity and molecular magnets
The Jahn-Teller effect in icosahedral systems
The Jahn-Teller effect and high temperature superconductivity
This book is of interest to a wide audience including academic and industrial theoretical and experimental physicists, chemists, spectroscopists, and crystallographers.
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"Advances in the Theory of Quantum Systems in Chemistry and Physics" is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010.
This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections:
I.Fundamental Theory;
II.Model Atoms;
III.Atoms and Molecules with Exponential-Type Orbitals;
IV.Density-Oriented Methods;
V.Dynamics and Quantum Monte-Carlo Methodology;
VI.Structure and Reactivity;
VII.Complex Systems, Solids, Biophysics.
"Advances in the Theory of Quantum Systems in Chemistry and Physics" is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010."

Foldable Flex and Thinned Silicon Multichip Packaging Technology presents newly emerging methods used to make stacked chip packages in the so-called 2-1/2 D technology (3-D in physical format, but interconnected only through the circuits on folded flex). It is also being used in single chip packages where the thinness of the chips and the flex substrate made packages significantly thinner than through any other means.

In this volume, Prof. Zhang reviews the systematic theoretical studies in his group on the growth mechanisms and properties of silicon quantum dots, nanotubes and nanowires, including: mechanisms of oxide-assisted growth of silicon nanowires, energetic stability of pristine silicon nanowires and nanotubes, thermal stability of hydrogen terminated silicon nanostructures, size-dependent oxidation of hydrogen terminated silicon nanostructures, excited-state relaxation of hydrogen terminated silicon nanodots, and direct-indirect energy band transitions of silicon nanowires and sheets by surface engineering and straining. He also discusses the potential applications of these findings. This book will mainly benefit those members of the scientific and research community working in nanoscience, surface science, nanomaterials and related fields.