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A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Hückel secular equations, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics, multiple and delocalized bonds in hydrocarbons, and the stereochemistry of chemical bonds in polyatomic molecules, in a word, a model of the strong first-order interactions originating the chemical bond. In Chapter 3 the Hückel model of the linear polyene chain is used to explain the origin of band structure in the 1-dimensional crystal. Chapter 4 deals with a simple two-state model of weak interactions, introducing the reader to understand second-order electric properties of molecules and VdW bonding between closed shells. Lastly, Chapter 5 studies the structure of H-bonded dimers and the nature of the hydrogen bond, which has a strength intermediate between a VdW bond and a weak chemical bond. Besides a qualitative MO approach based on HOMO-LUMO charge transfer from an electron donor to an electron acceptor molecule, a quantitative electrostatic approach is presented yielding an electrostatic model working even at its simplest pictorial level. A list of alphabetically ordered references, author and subject indices complete the book.

Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations.This book aims to bridge the gap between the classic Coulson's Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny's Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.• Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics • Simplifies all mathematical formulae for the reader• Provides educational training in basic methodology

Written by leading experts in this field, this proceedings volume originates from a workshop held in Toulouse on March 1–2, 2023, organized by the ESIM European project (Energy Storage Inside Molecule(s)). The book explores the intersection and convergence of various perspectives, disciplines, and research areas related to a modern version of the Maxwell demon at the nanoscale. It presents interdisciplinary perspectives on topics such as intramolecular thermodynamics and single molecule motive power and overviews the realm of single objects, be it atoms or molecules, while also emphasizing on theoretical and experimental approaches, with or without the presence of supporting surfaces. Notably, this comprehensive collection represents the first instance where such intertwined contributions on diverse versions of the Maxwell demon are discussed within the context of the nanoscale. It is of great use to graduate students, postdoctoral fellows, and researchers who are interested in single molecule mechanics.

This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of'Easier'and'Harder'drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful.

Conformational Analysis of Polymers Comprehensive resource focusing on theoretical methods and experimental techniques to analyze physical polymer chemistry Connecting varied issues to demonstrate the impact on areas like biodegradability, environmental friendliness, structure-property relationship, and molecular design, Conformational Analysis of Polymers introduces theoretical methods and experimental techniques to analyze physical polymer chemistry. Opening with a description of fundamental concepts and then describing the conformational characteristics of various polymers, including different heteroatoms and chemical species, the text continues onto the applications of density functional theory (DFT) to polymer crystals and structure-property relationships. The book concludes by bringing these issues together to demonstrate their practical impact on different areas of the field. Various methods and techniques, including DFT, statistical mechanics, NMR, spectroscopy, and molecular orbital theory, are also covered. Written by a highly qualified author, Conformational Analysis of Polymers explores sample topics such as: Fundamentals of polymer physical chemistry: stereochemistry of polymers, models for polymeric chains, Flory-Huggins theory, and rubber elasticity Quantum chemistry for polymers: ab initio molecular orbital theory, DFT, NMR parameters, and periodic DFT of polymer crystals Statistical mechanics of polymeric chains: basic rotational isomeric state (RIS) scheme, refined RIS method, inversional-rotational isomeric state method, and probability theory for RIS scheme Experimental techniques: NMR and scattering methods Providing a timely update to the field of chain conformations of synthetic polymers and connecting fundamental theoretical approaches, experimental techniques, and case study applications; Conformational Analysis of Polymers is an essential resource for polymer chemists, physicists, and material scientists, industrial engineers who synthesize and process polymers, and academic researchers.

Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry

This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard's work and its lasting impacts, which can be seen in today's cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments.In the course of a career spanning more than 50 years, Goddard's seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world's greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile)to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard's passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today's critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful asa guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

There is no doubt that quantum chemistry is presently considered as the heart of the new version of chemistry. In other words, the theoretical calculations, using quantum mechanics have a considerable section in all main topics of chemistry. However, at the same time, this subject is relatively tedious and not easy to understand. This book simply introduces quantum chemistry, which might be very helpful for beginners in this area. Furthermore, this book could be considered as a textbook of quantum chemistry courses for undergraduate students of the chemistry department at universities, as well as a basic course in quantum chemistry. The content of this book covers all the requested topics as required for obtaining a Bachelor's degree in general chemistry. This concise book is introduced in a very simple and understandable way includes seven chapters started from the requested classical mechanics, quantum theory, quantum mechanics, applications of quantum mechanics for some simple systems, approximate methods, atoms, molecules to the introductory chapter of computational chemistry. At the end of each chapter, some exercises test the understanding of the readers. This book opens the way for any whom interested in having an idea and learning about quantum theory, quantum mechanics, as well as theoretical and computational chemistry. In conclusion, the presented book may be considered as a self-learning tool that could help the students around the world to understand such a tricky or non-conventional topic.

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov's main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.

This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.

This book is intended to help advanced undergraduate, graduate, and postdoctoral students in their daily work by offering them a compendium of numerical methods. The choice of methods pays significant attention to error estimates, stability and convergence issues, as well as optimization of program execution speeds. Numerous examples are given throughout the chapters, followed by comprehensive end-of-chapter problems with a more pronounced physics background, while less stress is given to the explanation of individual algorithms. The readers are encouraged to develop a certain amount of skepticism and scrutiny instead of blindly following readily available commercial tools. The second edition has been enriched by a chapter on inverse problems dealing with the solution of integral equations, inverse Sturm-Liouville problems, as well as retrospective and recovery problems for partial differential equations. The revised text now includes an introduction to sparse matrix methods, the solution of matrix equations, and pseudospectra of matrices; it discusses the sparse Fourier, non-uniform Fourier and discrete wavelet transformations, the basics of non-linear regression and the Kolmogorov-Smirnov test; it demonstrates the key concepts in solving stiff differential equations and the asymptotics of Sturm-Liouville eigenvalues and eigenfunctions. Among other updates, it also presents the techniques of state-space reconstruction, methods to calculate the matrix exponential, generate random permutations and compute stable derivatives.

This volume of the Encyclopedia of Complexity and Systems Science, Second Edition, is a unique collection of concise overviews of state-of-art, theoretical and experimental findings, prepared by the world leaders in unconventional computing. Topics covered include bacterial computing, artificial chemistry, amorphous computing, computing with Solitons, evolution in materio, immune computing, mechanical computing, molecular automata, membrane computing, bio-inspired metaheuristics, reversible computing, sound and music computing, enzyme-based computing, structural machines, reservoir computing, infinity computing, biomolecular data structures, slime mold computing, nanocomputers, analog computers, DNA computing, novel hardware, thermodynamics of computation, and quantum and optical computing. Topics added to the second edition include: social algorithms, unconventional computational problems, enzyme-based computing, inductive Turing machines, reservoir computing, Grossone Infinity computing, slime mould computing, biomolecular data structures, parallelization of bio-inspired unconventional computing, and photonic computing.Unconventional computing is a cross-breed of computer science, physics, mathematics, chemistry, electronic engineering, biology, materials science and nanotechnology. The aims are to uncover and exploit principles and mechanisms of information processing in, and functional properties of, physical, chemical and living systems, with the goal to develop efficient algorithms, design optimal architectures and manufacture working prototypes of future and emergent computing devices.

While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors'continually updated website.

This book provides a study in Bonding, Structure and Solid State Chemistry. It is based on lecture courses given over several years, but is not directed at any particular degree course. Thus, it will find a place in all years of first-degree courses in both chemistry and those subjects for which chemistry forms a significant part. It will also prepare readers for more intensive study in the title topics. Pre-knowledge is assumed in mathematics and physical sciences at about A-level. Additional mathematical and other topics are presented where necessary as appendices, so as not to disturb the flow of the main text. The book is copiously illustrated, including many stereoscopic diagrams (with practical advice on correct viewing) and colour illustrations. A suite of computer programs, some of which are interactive, has been devised for the book and is available on-line from the publisher's website [insert URL here]. They are available for both 32- and 64-bit operating systems, and are easily executed on a PC or laptop; notes on their applications are provided. Problems have been devised for each chapter and fully worked'tutorial'; solutions are included. After an introductory chapter, the book presents a study based on the main interactive forces responsible for cohesion in the solid state of matter. No classification is without some ambiguity, but that chosen allows for a structured discussion over a wide range of compounds. Each chapter includes worked examples on the study topics which, together with the problems provided, should ensure a thorough understanding of the textual material.

This book offers comprehensive coverage of biomarker/biosensor interactions for the rapid detection of weapons of bioterrorism, as well as current research trends and future developments and applications. It will be useful to researchers in this field who are interested in new developments in the early detection of such. The authors have collected very valuable and, in some aspects indispensable experience in the area i.e. in the development and application of portable biosensors for the detection of potential hazards. Most efforts are centered on the development of immunochemical assays including flow-lateral systems and engineered antibodies and their fragments. In addition, new approaches to the detection of enzyme inhibitors, direct enzymatic and microbial detection of metabolites and nutrients are elaborated. Some realized prototypes and concept devices applicable for the further use as a basis for the cooperation programs are also discussed.There is a particular focus on electrochemical and optical detection systems,including those employing carbon nanotubes, quantum dots and metalnanoparticles. The authors are well-known scientists and most of them are editors of respected international scientific journals. Although recently developed biosensors utilize known principles, the biosensing devices described can significantly shorten the time required for successful detection and enhance efforts in more time-consuming directions, e.g. remote sensing systems and validation in real-sample analysis.The authors describe advances in all stages of biosensor development: theselection of biochemical components, their use in biosensor assembly, detection principles and improvements and applications for real sample assays.

Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers - The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.

This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as'harder questions'for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.

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

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems.Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science.The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

This volume reviews the theory and simulation methods of stochastic kinetics by integrating historical and recent perspectives, presents applications, mostly in the context of systems biology and also in combustion theory. In recent years, due to the development in experimental techniques, such as optical imaging, single cell analysis, and fluorescence spectroscopy, biochemical kinetic data inside single living cells have increasingly been available. The emergence of systems biology brought renaissance in the application of stochastic kinetic methods.

This is the perfect complement to'Chemical Bonding - Across the Periodic Table'by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.

Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural properties and plays a significant part in energy transfer processes, topological defects, dislocations, and related structure transitions. Real media, in which solitons take the form of solitary waves, are also considered. In this context, the formation of nonlinear waves in a continuous medium described by nonlinear equations is associated with spontaneous breaking of the local symmetry of the homogeneous system, which produces a range of interesting phenomena. A particular feature of this text is its combination of analytic and computational strategies to tackle difficult nonlinear problems at the molecular level of matter.

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships.The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs'efficiency. The last chapters describe combined computational and experimental investigations.

The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science:'La Chimie cree son objet'. This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say:'La Chimie Theorique cree son objet'as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine

When I was contacted by Kluwer Academic Publishers in the Fall of 200 I, inviting me to edit a volume of papers on the issue of electron transport in quantum dots, I was excited by what I saw as an ideal opportunity to provide an overview of a field of research that has made significant contributions in recent years, both to our understanding of fundamental physics, and to the development of novel nanoelectronic technologies. The need for such a volume seemed to be made more pressing by the fact that few comprehensive reviews of this topic have appeared in the literature, in spite of the vast activity in this area over the course of the last decade or so. With this motivation, I set out to try to compile a volume that would fairly reflect the wide range of opinions that has emerged in the study of electron transport in quantum dots. Indeed, there has been no effort on my part to ensure any consistency between the different chapters, since I would prefer that this volume instead serve as a useful forum for the debate of critical issues in this still developing field. In this matter, I have been assisted greatly by the excellent series of articles provided by the different authors, who are widely recognized as some of the leaders in this vital area of research.

Fundamental Aspects of Plasma Chemical Physics: Transport develops basic and advanced concepts of plasma transport to the modern treatment of the Chapman-Enskog method for the solution of the Boltzmann transport equation. The book invites the reader to consider actual problems of the transport of thermal plasmas with particular attention to the derivation of diffusion- and viscosity-type transport cross sections, stressing the role of resonant charge-exchange processes in affecting the diffusion-type collision calculation of viscosity-type collision integrals.A wide range of topics is then discussed including (1) the effect of non-equilibrium vibrational distributions on the transport of vibrational energy, (2) the role of electronically excited states in the transport properties of thermal plasmas, (3) the dependence of transport properties on the multitude of Saha equations for multi-temperature plasmas, and (4) the effect of the magnetic field on transport properties. Throughout the book, worked examples are provided to clarify concepts and mathematical approaches. This book is the second of a series of three published by the Bari group on fundamental aspects of plasma chemical physics. The first book, Fundamental Aspects of Plasma Chemical Physics: Thermodynamics, is dedicated to plasma thermodynamics; and the third, Fundamental Aspects of Plasma Chemical Physics: Kinetics, deals with plasma kinetics.

Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology. Fundamental World of Quantum Chemistry: Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Löwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science. The volumes will be accessible to all levels, from students, PhD students, and postdocs to their supervisors.

The broad field of molecular collisions is one of considerable current interest, one in which there is a great deal of research activity, both experi­ mental and theoretical. This is probably because elastic, inelastic, and reactive intermolecular collisions are of central importance in many of the fundamental processes of chemistry and physics. One small area of this field, namely atom-molecule collisions, is now beginning to be'understood'from first principles. Although the more general subject of the collisions of polyatomic molecules is of great im­ portance and intrinsic interest, it is still too complex from the viewpoint of theoretical understanding. However, for atoms and simple molecules the essential theory is well developed, and computational methods are sufficiently advanced that calculations can now be favorably compared with experimental results. This'coming together'of the subject (and, incidentally, of physicists and chemists!), though still in an early stage, signals that the time is ripe for an appraisal and review of the theoretical basis of atom-molecule collisions. It is especially important for the experimentalist in the field to have a working knowledge of the theory and computational methods required to describe the experimentally observable behavior of the system. By now many of the alternative theoretical approaches and computational procedures have been tested and intercompared. More-or-Iess optimal methods for dealing with each aspect are emerging. In many cases working equations, even schematic algorithms, have been developed, with assumptions and caveats delineated.

The aim of these notes is to offer a modern picture of the pertur­ bative approach to the calculation of intermolecular forces. The point of view taken is that a perturbative series truncated at a low order can provide a valuable way for ~valuating interaction energies, especial­ ly if one limits oneself to the case of intermediate- and long-range distances between the interacting partners. Although the situation corresponding to short distances is essen­ tially left out from our presentation, the problems which are within the range of the theory form a vast and important class: a large var­ iety of phenomena of matter, in fact, depends on the existence of in­ teractions among atoms or molecules, which over a substantial range of distances should be classified as weak in comparison to the interactions occurring inside atoms or molecules. We are aware of the omission of some topics, which in principle could have been included in our review. For instance, a very scarce at­ tention has been paid to the analysis of problems involving interacting partners in degenerate states, which is of particular relevance in the case of interactions between excited atoms (only a rather quick presen­ tation of the formal apparatus of degenerate perturbation theory is in­ cluded in Chap. III). Interactions involving the simultaneous presence of more than two atoms (or mOlecules) have not been considered, with the consequent non-necessity of considering nonadditive effects which characterize the general N-body problem.

Reviews in Plasmonics 2010, the first volume of the new book serial from Springer, serves as a comprehensive collection of current trends and emerging hot topics in the field of Plasmonics and closely related disciplines. It summarizes the year's progress in surface plasmon phenomena and its applications, with authoritative analytical reviews specialized enough to be attractive to professional researchers, yet also appealing to the wider audience of scientists in related disciplines of Plasmonics. Reviews in Plasmonics offers an essential reference material for any lab working in the Plasmonics field and related areas. All academics, bench scientists, and industry professionals wishing to take advantage of the latest and greatest in the continuously emerging field of Plasmonics will find it an invaluable resource. Key features:Accessible utility in a single volume reference. Chapters authored by known leading figures in the Plasmonics field.New volume publishes annually.Comprehensive coverage of the year's hottest and emerging topics. Reviews in Plasmonics 2011 topics include:Metal Nanoparticles for Molecular Plasmonics. Surface Plasmon Resonance based Fiber Optic Sensors.Elastic Light Scattering of Biopolymer/Gold Nanoparticles Fractal Aggregates. Influence of electron quantum confinement on the electronic response of metal/metal interfaces.Melting Transitions of DNA-Capped Gold Nanoparticle Assemblies.Nanomaterial Based Long Range Optical Ruler for Monitoring Biomolecular Activities. Plasmonic Gold and Silver Films: Selective Enhancement of Chromophore Raman Scattering or Plasmon-Assisted Fluorescence.

If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater­ type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.

If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater­ type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

Quantum Systems in Chemistry and Physics contains a refereed selection of the papers presented at the first European Workshop on this subject, held at San Miniato, near Pisa, Italy, in April 1996. The Workshop brought together leading experts in theoretical chemistry and molecular physics with an interest in the quantum mechanical many-body problem. This volume provides an insight into the latest research in this increasingly important field. Throughout the Workshop, the emphasis was on innovative theory and conceptual developments rather than on computational implementation. The various contributions presented reflect this emphasis and embrace topics such as density matrices and density functional theory, relativistic formulations, electron correlation, valence theory, nuclear motion, response theory, condensed matter, and chemical reactions. Audience: The volume will be of interest to those working in the molecular sciences and to theoretical chemists and molecular physicists in particular.

The Fourth International Congress in Quantum Chemistry under the auspices of the International Academy of Molecular Quantum Science in Menton, France was arranged at Uppsala University, Uppsala, Sweden, during the period June 14 - 19, 1982, in close collaboration with the University of Florida. The previous congresses were held in Menton 1973, New Orleans 1976, and Kyoto 1979, and the 1985 congress is tentatively planned to be held in the province of Quebec, Canada. The Congress consisted of six symposia in various areas of quantum chemistry, solid-state theory, and quantum bi­ ology. The meeting was attended by about 450 scientists from 45 different nations, and a total of more than 300 scientific papers were presented. Even the poster contri­ butions were given some plenary time. These proceedings contain the text of the plenary lec­ tures as well as the chairmen's introductions, whereas the contributed papers will be published in the International Journal of Quantum Chemistry, (John Wiley & Sons, New York) in the regular January - April 1983 issues.

The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.

The Advances in Chemical Physics series—the cutting edge of research in 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 presents contributions from internationally renowned chemists and serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics. This volume explores: Multidimensional Incoherent Time-Resolved Spectroscopy and Complex Kinetics (Mark A. Berg) Complex Multiconfigurational Self-Consistent Field-Based Methods to Investigate Electron-Atom/Molecule Scattering Resonances (Kousik Samanta and Danny L. Yeager) Determination of Molecular Orientational Correlations in Disordered Systems from Diffraction Data (Szilvia Pothoczki, László Temleitner, and László Pusztai) Recent Advances in Studying Mechanical Properties of DNA (Reza Vafabakhsh, Kyung Suk Lee, and Taekjip Ha) Viscoelastic Subdiffusion: Generalized Langevin Equation Approach (Igor Goychuk) Efficient and Unbiased Sampling of Biomolecular Systems in the Canonical Ensemble: A Review of Self-Guided Langevin Dynamics (Xiongwu Wu, Ana Damjanovic, and Bernard R. Brooks)

Quantum mechanical laws are well documented at the level of a single or a few atoms and are here extended to systems containing 102 to 1010 electrons - still much smaller than the usual macroscopic objects, but behaving in a manner similar to a single atom. Besides the purely theoretical interest, such systems pose a challenge to the achievement of the ultimate microelectronic applications. The present volume presents an up-to-date account of the physics, technology and expected applications of quantum effects in solid-state mesoscopic structures. Physical phenomena include the Aharonov-Bohm effect, persistent currents, Coulomb blockade and Coulomb oscillations in single electron devices, Andreev reflections and the Josephson effect in superconductor/normal/superconductor systems, shot noise suppression in microcontacts and contact resistance quantisation, and overall quantum coherence in mesoscopic and nanoscopic structures related to the emerging physics of quantum computation in the solid-state environment.

The renowned theoretical physicist Victor F. Weisskopf rightly pointed out that a real understanding of natural phenomena implies a clear distinction between the essential and the peripheral. Only when we reach such an understanding - that is to say ­ when we are able to separate the relevant from the irrelevant, will the phenomena no longer appear complex, but intelectually transparent. This statement, which is generally valid, reflects the very essence ofmodelling in the quantum theory of matter, on the molecular level in particular. Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. Further, physically justified simplificqtions enable studies of the otherwise intractable systems and/or phenomena. Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. In this volume the electronic structure and properties of molecules are considered in depth. Particular attention is focused on the nature of intramolecular interactions which in turn are revealed by various types ofmolecular spectroscopy. Emphasis is put on the conceptual and interpretive aspects of the theory in line with the general philosophy adopted in the series.

These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought'from the beginning,'i. e., without recourse to experimental data. From a more pragmatic viewpoint, the distin­ guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction................... 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies..... 4 2. 3. Hartree-Fock Structures for Small Molecules. 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation.. 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.

This book helps advanced undergraduate, graduate and postdoctoral students in their daily work by offering them a compendium of numerical methods. The choice of methods pays significant attention to error estimates, stability and convergence issues as well as to the ways to optimize program execution speeds. Many examples are given throughout the chapters, and each chapter is followed by at least a handful of more comprehensive problems which may be dealt with, for example, on a weekly basis in a one- or two-semester course. In these end-of-chapter problems the physics background is pronounced, and the main text preceding them is intended as an introduction or as a later reference. Less stress is given to the explanation of individual algorithms. It is tried to induce in the reader an own independent thinking and a certain amount of scepticism and scrutiny instead of blindly following readily available commercial tools.

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics. This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.