This book deals with the basic principles and techniques of nonequilibrium statistical mechanics. The importance of this subject is growing rapidly in view of the advances being made, both experimentally and theoretically, in statistical physics, chemical physics, biological physics, complex systems and several other areas. The presentation of topics is quite self-contained, and the choice of topics enables the student to form a coherent picture of the subject. The approach is unique in that classical mechanical formulation takes center stage. The book is of particular interest to advanced undergraduate and graduate students in engineering departments.

A large number of biologically relevant species are negatively charged, the- fore it is not surprising that nature has developed sophisticated receptors to recognise, detect and transformanions. For example, complex receptors such as phosphate- and sulphate-binding proteins are employed by living cells to selectively recognise these two geometrically analogous anions. In addition to their roles in biological systems, some anions also have important en- ronmental impacts. For example, cyanide, pertechnetate and chromates pose serious health problems if present in water supplies. Because of their important biological roles and potential environmental impact there is great current interest in developing molecular receptors to selectively recogniseanionsandindoingsobeabletosequester, transformor sense them. The six chapters presented in this volume provide an overview of anion recognition and the most recent advances in this fast-growing area of supramolecular chemistry are highlighted. The?rstchapterbyBatesandGaleprovidesanoverviewofthecoordination of anions by synthetic organic hosts. The different organic functional groups used to bind anions are presented and this provides an introduction to the structuraland electronicproperties that hostsmust have to recogniseanionic guests.Ontheother hand, Bayly andBeer giveadetailed accountoftheuse of metalcomplexes asanionreceptors. Besides the important structuralfeatures that metals can confer to receptors, their optical and redox properties make themattractiveforthedevelopment ofanionsensors

What Arieh Warshel and fellow 2013 Nobel laureates Michael Levitt and Martin Karplus achieved - beginning in the late 1960s and early 1970s when computers were still very primitive - was the creation of methods and programs that describe the action of biological molecules by 'multiscale models'. In this book, Warshel describes this fascinating, half-century journey to the apex of science.From Kibbutz Fishponds to The Nobel Prize is as much an autobiography as an advocacy for the emerging field of computational science. We follow Warshel through pivotal moments of his life, from his formative years in war-torn Israel in an idealistic kibbutz that did not encourage academic education; to his time in the army and his move to the Technion where he started in his obsession of understanding the catalytic power of enzymes; to his eventual scientific career which took him to the Weizmann Institute, Harvard University, Medical Research Council, and finally University of Southern California. We read about his unique contributions to the elucidation of the molecular basis of biological functions, which are combined with instructive stories about his persistence in advancing ideas that contradict the current dogma, and the nature of his scientific struggle for recognition, both personal and for the field to which he devoted his life. This is, in so many ways, more than just a memoir: it is a profoundly inspirational tale of one man's odyssey from a kibbutz that did not allow him to go to a university to the pinnacle of the scientific world, highlighting that the correct mixture of persistence, talent and luck can lead to a Nobel Prize.

What Arieh Warshel and fellow 2013 Nobel laureates Michael Levitt and Martin Karplus achieved - beginning in the late 1960s and early 1970s when computers were still very primitive - was the creation of methods and programs that describe the action of biological molecules by 'multiscale models'. In this book, Warshel describes this fascinating, half-century journey to the apex of science.From Kibbutz Fishponds to The Nobel Prize is as much an autobiography as an advocacy for the emerging field of computational science. We follow Warshel through pivotal moments of his life, from his formative years in war-torn Israel in an idealistic kibbutz that did not encourage academic education; to his time in the army and his move to the Technion where he started in his obsession of understanding the catalytic power of enzymes; to his eventual scientific career which took him to the Weizmann Institute, Harvard University, Medical Research Council, and finally University of Southern California. We read about his unique contributions to the elucidation of the molecular basis of biological functions, which are combined with instructive stories about his persistence in advancing ideas that contradict the current dogma, and the nature of his scientific struggle for recognition, both personal and for the field to which he devoted his life. This is, in so many ways, more than just a memoir: it is a profoundly inspirational tale of one man's odyssey from a kibbutz that did not allow him to go to a university to the pinnacle of the scientific world, highlighting that the correct mixture of persistence, talent and luck can lead to a Nobel Prize.

* Covers material testing and development using computational intelligence * Highlights the technologies to integrate computational intelligence and materials sciences * Discusses how computational tools can generate new materials with advanced applications * Details case studies and detailed applications * Investigates challenges in developing and using computational intelligence in materials science * Analyzes historic changes that are taking place in designing of materials

The importance of hydrogen bond interactions in many chemical and biological processes such as aqueous solvation and reaction, atmospheric aerosol formation and reactivity, and enzyme functionality has fueled an increasing interest in the field of hydrogen bonded liquids. Clusters of hydrogen bonded systems serve as prototypes in obtaining a molecular level understanding of their stability and chemical reactivity via the exploration of their structural and dynamical properties. Since they probe the fundamental interactions at the molecular level, they furthermore offer the advantage of serving as guidelines/benchmarks in the development of comprehensive models used to simulate the measured macroscopic properties of condensed phase environments. To this end, theory and experiment enter as equal partners in the effort to provide a broader picture of the nature of the hydrogen bond in clusters with the ultimate goal of modeling processes in condensed phase environments of these systems. Theory is needed in order to provide a vehicle for the interpertation of the experimental measurements and, in turn, experimental validation of the theoretical propositions strengthens their credibility.

In modern times, group-theoretical principles have been exploited in the study of atomic and molecular systems, electronic and vibrational spectra of all kinds, a wide variety of thermodynamic systems, chemical reactions, the enumeration of a host of differing chemical species, and the chemical combinatorial problems of many kinds. Chapter 1 of this volume sets out by addressing the meaning of the term "group representation." It explores the various theoretical frameworks that have been evolved for the application of group theory in the physical sciences. Specific applications of combinatorial techniques, derived from or built around the Enumeration Theorem of Polya, in the study of spectroscopy is the theme adopted in chapter 2.;In chapter 3 the spotlight falls on methods that may be used to obtain the eigenvalue spectra of a wide variety of chemically significant molecular graphs while the problem of the treatment of molecular species that do not have a rigid molecular skeleton is addressed in chapter 4. The two final chapters both relate in some way to potential energy surfaces. In chapter 5 the topic under discussion is molecular shape and ways in which this notion may be characterised mathematically. Chapter 6 examines the potential energy surface itself. Here it is shown that group theory can be exploited to minimise the computational effort required to construct the potential energy surfaces and also to ensure that such surfaces correctly simulate dynamically conserved physical quantities.

This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches. It explores an area of molecular dynamics that remains largely uncharted and provides an extraordinary overview, along with novel insights into the concept of the dynamophore - the functional group of ultrafast science. Divided into four parts, this book outlines both experimental and computational studies on the VUV photoinduced dynamics of four cyclic ketones and one linear ketone, the ring-opening and dissociative dynamics of cyclopropane, and the potential ultrafast intersystem crossing in three methylated benzene derivatives. Model systems for the disulfide bond and the peptide bond, both of which are related to the structure of proteins, are also investigated. This highly informative and carefully presented book offers a wealth of scientific insights for all scholars with an interest in molecular dynamics.

Christopher M. Cheatum and Amnon Kohen, Relationship of Femtosecond-Picosecond Dynamics to Enzyme-Catalyzed H-Transfer. Cindy Schulenburg and Donald Hilvert, Protein Conformational Disorder and Enzyme Catalysis. A. Joshua Wand, Veronica R. Moorman and Kyle W. Harpole, A Surprising Role for Conformational Entropy in Protein Function. Travis P. Schrank, James O. Wrabl and Vincent J. Hilser, Conformational Heterogeneity Within the LID Domain Mediates Substrate Binding to Escherichia coli Adenylate Kinase: Function Follows Fluctuations. Buyong Ma and Ruth Nussinov, Structured Crowding and Its Effects on Enzyme Catalysis. Michael D. Daily, Haibo Yu, George N. Phillips Jr and Qiang Cui, Allosteric Activation Transitions in Enzymes and Biomolecular Motors: Insights from Atomistic and Coarse-Grained Simulations. Karunesh Arora and Charles L. Brooks III, Multiple Intermediates, Diverse Conformations, and Cooperative Conformational Changes Underlie the Catalytic Hydride Transfer Reaction of Dihydrofolate Reductase. Steven D. Schwartz, Protein Dynamics and the Enzymatic Reaction Coordinate.

This study guide aims at explaining theoretical concepts encountered by practitioners applying theory to molecular science. This is a collection of short chapters, a manual, attempting to walk the reader through two types of topics: (i) those that are usually covered by standard texts but are difficult to grasp and (ii) topics not usually covered, but are essential for successful theoretical research. The main focus is on the latter. The philosophy of this book is not to cover a complete theory, but instead to provide a set of simple study cases helping to illustrate main concepts. The focus is on simplicity. Each section is made deliberately short, to enable the reader to easily grasp the contents. Sections are collated in themed chapters, and the advantage is that each section can be studied separately, as an introduction to more in-depth studies. Topics covered are related to elasticity, electrostatics, molecular dynamics and molecular spectroscopy, which form the foundation for many presently active research areas such as molecular biophysics and soft matter physics. The notes provide a uniform approach to all these areas, helping the reader to grasp the basic concepts from a common set of theoretical tools.

Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.

The discussions and plans on all scienti?c, advisory, and political levels to realize an even larger "European Supercomputer" in Germany, where the hardware costs alone will be hundreds of millions Euro - much more than in the past - are getting closer to realization. As part of the strategy, the three national supercomputing centres HLRS (Stuttgart), NIC/JSC (Julic h) and LRZ (Munich) have formed the Gauss Centre for Supercomputing (GCS) as a new virtual organization enabled by an agreement between the Federal Ministry of Education and Research (BMBF) and the state ministries for research of Baden-Wurttem berg, Bayern, and Nordrhein-Westfalen. Already today, the GCS provides the most powerful high-performance computing - frastructure in Europe. Through GCS, HLRS participates in the European project PRACE (Partnership for Advances Computing in Europe) and - tends its reach to all European member countries. These activities aligns well with the activities of HLRS in the European HPC infrastructure project DEISA (Distributed European Infrastructure for Supercomputing Appli- tions) and in the European HPC support project HPC-Europa. Beyond that, HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC hardware over the next ?ve years. The University of Stuttgart and the University of Karlsruhe have furth- more agreed to bundle their competences and resources.

Brillouin-Wigner Methods for Many-Body Systems gives an introduction to many-body methods in electronic structure theory for the graduate student and post-doctoral researcher. It provides researchers in many-body physics and theoretical chemistry with an account of Brillouin-Wigner methodology as it has been developed in recent years to handle the multireference correlation problem. Moreover, the frontiers of this research field are defined.

This volume is of interest to atomic and molecular physicists, physical chemists and chemical physicists, quantum chemists and condensed matter theorists, computational chemists and applied mathematicians.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus 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 should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors

Frustrated Lewis Pairs: From Dihydrogen Activation to Asymmetric Catalysis, by Dianjun Chen, Jurgen Klankermayer

Coexistence of Lewis Acid and Base Functions: A Generalized View of the Frustrated Lewis Pair Concept with Novel Implications for Reactivity, by Heinz Berke, Yanfeng Jiang, Xianghua Yang, Chunfang Jiang, Subrata Chakraborty, Anne Landwehr

New Organoboranes in "Frustrated Lewis Pair" Chemistry, by Zhenpin Lu, Hongyan Ye, Huadong Wang

Paracyclophane Derivatives in Frustrated Lewis Pair Chemistry, by Lutz Greb, Jan Paradies

Novel Al-Based FLP Systems, by Werner Uhl, Ernst-Ulrich Wurthwein

N-Heterocyclic Carbenes in FLP Chemistry, by Eugene L. Kolychev, Eileen Theuergarten, Matthias Tamm

Carbon-Based Frustrated Lewis Pairs, by Shabana Khan, Manuel Alcarazo

Selective C-H Activations Using Frustrated Lewis Pairs. Applications in Organic Synthesis, by Paul Knochel, Konstantin Karaghiosoff, Sophia Manolikakes

FLP-Mediated Activations and Reductions of CO2 and CO, by Andrew E. Ashley, Dermot O Hare

Radical Frustrated Lewis Pairs, by Timothy H. Warren and Gerhard Erker

Polymerization by Classical and Frustrated Lewis Pairs, by Eugene Y.-X. Chen

Frustrated Lewis Pairs Beyond the Main Group: Transition Metal-Containing Systems, by D. Wass

Reactions of Phosphine-Boranes and Related Frustrated Lewis Pairs with Transition Metal Complexes, by Abderrahmane Amgoune, Ghenwa Bouhadir, Didier Bourissou"

Our understanding of the quantitative aspects of free radical chemistry and the involvement of radicals in such areas as biology, medicine, the environment, etc., has developed spectacularly over recent years, yet the various topics are commonly discussed separately, in specific meetings and specialised publications. Free Radicals in Biology and Environment draws together two important areas of free radical chemistry, using as a bridge the fundamental physical chemistry of free radicals (spectroscopic detection of free radicals, evaluation of absolute rate constants, elucidation of mechanisms of free radical reactions and catalysis, photochemical and radiation processes, etc.). The most relevant topics covered are the EPR detection of radicals in biochemical systems and in pollutant formation and degradation, oxidation processes in biology and in the troposphere, radiation and induced damage, and atmospheric pollutants arising from incomplete combustion. Also covered are the chemistry and biochemistry of nitric oxide and peroxynitrite, the chemistry and biochemistry of DNA radicals, the role of radicals in myeloperoxidase, lignineperoxidase, radicals and cardiovascular injury, radiation and the fragmentation of cells and tissues.

The most complete introduction available to molecular dynamics and the calculation of rate of reaction
This unique textbook provides a unified treatment of molecular reaction dynamics and chemical kinetics in the gas phase, on surfaces, and in solution. It goes beyond the standard textbook topics related to reactions to include concepts from molecular dynamics calculations as well as methods for treating reactions in solution.
Featuring a thorough mathematical presentation that fosters understanding and mastery of all topics covered, Introduction to Molecular Dynamics and Chemical Kinetics:
* Covers all the basic concepts and practices related to mathematical model systems used to calculate probability for chemical reactions
* Provides complete theoretical discussions, including areas of Kramers' theory and Marcus theory dealing with reactions in solutions
* Introduces an innovative system of molecular units for molecular dynamics calculations--provides conventional units as well
* Describes all mathematical derivations necessary for obtaining formulas
* Uses numerous exercises to clarify both the derivations in the text and the effects being studied
* Explains how to solve the exercises in its appended "Answers" section
* Includes special appendices that summarize background information needed to perform required mathematical calculations and understand relevant theories

Per-Olov Lowdin'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 Lowdin. 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."

This book reviews some of the latest developments in the field of water treatment using multi-functional chitosan-based materials. It covers the production of chitosan beads and membranes from chitosan powder, as well as modification techniques for enhancing the material for commercial and industrial purposes. The book summarizes the results of experimental adsorption/desorption studies for elucidating the underlying reaction mechanism of heavy-metal removal from wastewater, presenting an advanced overview of an array of characterization techniques such as Fourier-transform infrared spectroscopy, thermogravimetric analysis, x-ray diffraction, and scanning electron microscopy. Additionally, it features a look at the development and application of specialized engineering software and image analysis for modelling the kinetics of adsorption. This book is ideal for scientists and engineers working in the broader field of environmental materials science. It is all well suited for chemists, as well as industrial and civil engineers, interested in wastewater treatment and mitigation of water pollution

Small systems are a very active area of research and development due to improved instrumentation that allows for spatial resolution in the range of sizes from one to 100 nm. In this size range, many physical and chemical properties change, which opens up new approaches to the study of substances and their practical application. This affects both traditional fields of knowledge and many other new fields including physics, chemistry, biology, etc. This book highlights new developments in statistical thermodynamics that answer the most important questions about the specifics of small systems - when one cannot apply equations or traditional thermodynamic models.

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.

Supramolecular stereochemistry is a topic with enormous breadth, and this book brings together experts in polymer chemistry, bioorganic chemistry, crystallography, materials science, dendrimer science, nanochemistry, conformational analysis, molecular recognition chemistry, and topological stereochemistry. Contains 19 plenary and 12 poster contributions.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus 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 should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.