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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"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field.

The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods.

This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

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.

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.

This monograph describes and discusses the properties of heterogeneous materials, including conductivity, elastic moduli, and dielectrical constant. The book outlines typical experimental methods, and compares the experimental data and the theoretical predictions. This multidisciplinary book will appeal to applied physicists, materials scientists, chemical and mechanical engineers, chemists, and applied mathematicians.

This volume contains most of the invited lectures of the 2nd Structural Chemistry Indaba on "Molecular Interactions," held at Skukuza, Kruger Park, South Africa, August 3- 8, 1997. While the 1995 conference concentrated more on the principles underlying molecular modeling, like the existence of a molecular shape, this conference centers on molecular interactions or, more generally, on molecules in environments. Unfortunately, it was impossible, for various reasons, to unite all invited lectures in this volume, but nevertheless this collection contains contributions ranging from the fundamental quantum mechanical theory to recent research on organometallic crystals. For a summary, I would like to refer the reader to the introductory chapter by S.O. Sommerer, based on his concluding remarks at the conference. WemerGans for the editors v CONTENTS Intermolecular Interactions ...S. O. Sommerer Intermolecular Bonding ...3 1. C. A. Boeyens Chemical Reactions in the Framework of Single Quantum Systems ...9 A. Amann The Molecule and Its Environment ...25 ...B. T. Sutcliffe Dynamic Aspects of Intermolecular Interactions ...49 ...1. F. Ogilvie Atomic Interactions and the Charge Density ...5 7 ...T. Koritsanszky 71 Cyclometallation of Alkylphosphines M. T. Benson and T. R. Cundari C-H-. *0 Hydrogen Bonds in Organometallic Crystals 83 D. Braga and F. Grepioni The Importance of Intra-and Intermolecular Weak Bonds in Transition Metal Coordination Compounds ...97 P. Comba Relationships between Experiment and Theory in the Study of Intermolecular Interactions ...111 ...

The XII Max Born Symposium has a special character. It was held in honour th of Jan Lopusza nski on the occasion of his 75 birthday. As a rule the Max Born Symposia organized by the Institute of Theoretical Physics at the University of Wroc law were devoted to well-de ned subjects of contemporary interest. This time, however, the organizers decided to make an exception. Lopusza nski's in?uence on and contribution to the development of th- retical physics at Wrocla w University is highly appreciable. His personality and scienti c achievements gave him authority which he used to the best - vantage of the Institute. In fact we still pro t from his knowledge, experience and judgment. Lopusza nski's scienti c activity extended over about half a century. He successfully participated in research on the most important and fascinating issues of theoretical physics. During his scienti c career he met and made friends with many outstanding physicists who shaped theoretical physics to the present form. For this reason, as well as the coincidence of the approaching end of the century, we thought that it would be interesting and instructive to give the symposium a retrospective character. We decided to trust the speakers' judgment and intuition for the choice of subjects for their talks. We just asked them to give the audience the important message based on their knowledge and experience.

The liquid crystalline state may be identified as a distinct and unique state of matter which is characterised by properties which resembles those of both solids and liquids. It was first recognised in the middle of the last century through the study of nerve myelin and derivatives of cholesterol. The research in the area really gathered momentum, however, when as a result of the pioneering work of Gray in the early 1970's organic compounds showing liquid crystalline properties were shown to be suitable to form the basis of display devices in the electronic products. The study of liquid crystals is truly multidisciplinary and has attached the attention of physicists, biologists, chemists, mathematicians and electronics engineers. It is therefore impossible to cover all these aspects fully in two small volumes and therefore it was decided in view of the overall title of the series to concentrate on the structural and bonding aspects of the subject. The Chapters presented in these two volumes have been organised to cover the following fundamental aspects of the subject. The calculation of the structures of liquid crystals, an account of their dynamical properties and a discussion of computer simulations of liquid crystalline phases formed by Gay Berne mesogens. The relationships between molecular conformation and packing are analysed in some detail. The crystal structures of liquid crystal mesogens and the importance of their X ray scattering properties for characterisational purposes are discussed.

Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.

Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules; by Jochen Autschbach, Lucia Nitsch Velasquez, and Mark Rudolph

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Chiroptical Properties of Charge-Transfer Compounds; by Yoshihisa Inoue, Tadashi Mori

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G-C content independent long-range charge transfer through DNA; by Tetsuro Majima

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Induced chirality in porphiryn aggregates: the role of weak and strong interactions; by Roberto Purrello

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Vibrational circular dichroism spectroscopy of chiral molecules in solution; by Yunjie Xu

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Magneto-electric properties of self-assembled monolayers of chiral molecules; by Zeev Vager and Ron Naaman

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Theory of adsorption induced chirality and electron transfer through chiral systems; by Spiros Skourtis and David Beratan

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Chiral-selective surface chemistry induced by spin-polarized secondary electrons; by Richard Rosenberg"

High-throughput screening and combinatorial chemistry are two of the most potent weapons ever to have been used in the discovery of new drugs. At a stroke, it seems to be possible to synthesise more molecules in a month than have previously been made in the whole of the distinguished history of organic chemistry, Furthermore, all the molecules can be screened in the same short period. However, like any weapons of immense power, these techniques must be used with care, to achieve maximum impact. The costs of implementing and running high-throughput screening and combinatorial chemistry are high, as large dedicated facilities must be built and staffed. In addition, the sheer number of chemical leads generated may overwhelm the lead optimisation teams in a hail of friendly fire. Mother nature has not entirely surrendered, as the number of building blocks that could be used to build libraries would require more atoms than there are in the universe. In addition, the progress made by the Human Genome Project has uncovered many proteins with different functions but related binding sites, creating issues of selectivity. Advances in the new field of pharmacogenomics will produce more of these challenges. There is a real need to make hi- throughput screening and combinatorial chemistry into 'smart' weapons, so that their power is not dissipated. That is the challenge for modellers, computational chemists, cheminformaticians and IT experts. In this book, we have broken down this grand challenge into key tasks.

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.

Hydrogen Bonding New Insights is an extensive text which takes numerous examples from experimental studies and uses these to illustrate theoretical investigations to allow a greater understanding of hydrogen bonding phenomenon. The most important topics in recent studies are considered including:

Intra-molecular H-bonds

Differences between H-bond and van der Waals interactions from one side and covalent bonds from the other

Bader theory to analyze H-bonding

Influence of weak H-bonds upon structure and function of biological molecules

H-bonds in crystal structures

With contributions from some of the foremost experts in this field this volume provides an invaluable resource for all members of the academic community looking for a comprehensive text on hydrogen bonding. It will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics."

This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.

1. R.G. Pearson Chemical Hardness - An Historical Introduction 2. P.K. Chattaraj Density Functional Theory of Chemical Hardness 3. J.L. Gazqu z Hardness and Softness in Density Functional Theory 4. L. Komorowski Hardness Indices for Free and Bonded Atoms 5. N.H. March The Ground-State Energy of Atomic and Molecular Ions and Its Variation with the Number of Elections 6. K. Sen Isoelectronic Changes in energy, Electronegativity, and Hardness in Atoms via the Calculations of 7. P. Politzer, J.S. Murray, M.E. Grice Charge Capacities and Shell Structures of Atoms 8. R. F. Nalewajski The Hardness Based Molecular Charge Sensitivities and Their Use in the Theory of Chemical Reactivity 9. B.G. Baekelandt, R. A. Schoonheydt, W.J. Mortier The EEM Approach to Chemical Hardness in Molecules and Solids: Fundamentals and Applications 10. J.A. Alonso, L. C. Balbas Hardness of Metallic Clusters

1. G. Engelhardt, H. Koller, Stuttgart, FRG: 29Si NMR of Inorganic Solids 2. H. Pfeifer, Leizpig, FRG: NMR of Solid Surfaces 3. A. Sebald, Bayreuth, FRG: MAS and CP/MAS NMR of Less Common Spin-1/2 Nuclei 4. C. J{ger, Mainz, FRG: Satellite Transition Spectroscopy of Quadrupolar Nuclei 5. D. Brinkmann, M. Mali, Z}rich, CH: NMR-NQR Studies of High-Temperature Superconductors

Over the past decade high performance computing has demonstrated the ability to model and predict accurately a wide range of physical properties and phenomena. Many of these have had an important impact in contributing to wealth creation and improving the quality of life through the development of new products and processes with greater efficacy, efficiency or reduced harmful side effects, and in contributing to our ability to understand and describe the world around us. Following a survey ofthe U.K.'s urgent need for a supercomputingfacility for aca demic research (see next chapter), a 256-processor T3D system from Cray Research Inc. went into operation at the University of Edinburgh in the summer of 1994. The High Performance Computing Initiative, HPCI, was established in November 1994 to support and ensure the efficient and effective exploitation of the T3D (and future gen erations of HPC systems) by a number of consortia working in the "frontier" areas of computational research. The Cray T3D, now comprising 512 processors and total of 32 CB memory, represented a very significant increase in computing power, allowing simulations to move forward on a number offronts. The three-fold aims of the HPCI may be summarised as follows; (1) to seek and maintain a world class position incomputational scienceand engineering, (2) to support and promote exploitation of HPC in industry, commerce and business, and (3) to support education and training in HPC and its application.

"A Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds" reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.
This book evaluates the best theoretical level and basis set to reproduce the experimental data existing for those compounds. To this end, the optimized geometries and wavenumbers for the normal modes of vibration are calculated and the obtained results are compared and analyzed. Also, the nature of the different types of bonds and their corresponding topological properties of electronic charge density are systematically and quantitatively investigated by using the NBO analysis and the atoms in molecules theory (AIM).

A summary of all the most important aspects of supramolecular science, from molecular recognition in chemical and biological systems to supramolecular devices, materials and catalysis. The 17 chapters cover calixarenes, catenanes, cavitands, cholophanes, dendrimers, membranes and self-assembly systems, molecular modelling, molecular level devices, organic materials, peptides and protein surfaces, recognition of carbohydrates, rotaxanes, supramolecular catalysis. A forward-looking chapter written by J.-M. Lehn indicated the future prospects for the entire field. Audience: Ph.D. students and young researchers in chemistry, physics and biology.

From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.