Astrochemistry and Astrobiology is the debut volume in the new series Physical Chemistry in Action. Aimed at both the novice and experienced researcher, this volume outlines the physico-chemical principles which underpin our attempts to understand astrochemistry and predict astrobiology. An introductory chapter includes fundamental aspects of physical chemistry required for understanding the field. Eight further chapters address specific topics, encompassing basic theory and models, up-to-date research and an outlook on future work. The last chapter examines each of the topics again but addressed from a different angle. Written and edited by international experts, this text is accessible for those entering the field of astrochemistry and astrobiology, while it still remains interesting for more experienced researchers.

The art of chemistry is to thoroughly understand the properties of molecular compounds and materials and to be able to prepare novel compounds with p- dicted and desirable properties. The basis for progress is to fully appreciate and fundamentally understand the intimate relation between structure and function. The thermodynamic properties (stability, selectivity, redox potential), reactivities (bond breaking and formation, catalysis, electron transfer) and electronic properties (spectroscopy, magnetism) depend on the structure of a compound. Nevertheless, the discovery of novel molecular compounds and materials with exciting prop- ties is often and to a large extent based on serendipity. For compounds with novel and exciting properties, a thorough analysis of experimental data - state-of-the-art spectroscopy, magnetism, thermodynamic properties and/or detailed mechanistic information - combined with sophisticated electronic structure calculations is p- formed to interpret the results and fully understand the structure, properties and their interrelation. From these analyses, new models and theories may emerge, and this has led to the development of ef cient models for the design and interpre- tion of new materials and important new experiments. The chapters in this book therefore describe various fundamental aspects of structures, dynamics and physics of molecules and materials. The approaches, data and models discussed include new theoretical developments, computational studies and experimental work from molecular chemistry to biology and materials science.

This work gives a comprehensive overview on materials, processes and technological challenges for electrochemical storage and conversion of energy. Optimization and development of electrochemical cells requires consideration of the cell as a whole, taking into account the complex interplay of all individual components. Considering the availability of resources, their environmental impact and requirements for recycling, the design of new concepts has to be based on the understanding of relevant processes at an atomic level.

In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces. Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.

Despite the fact that chemical applications of ultrasound are now widely acknowledged, a detailed presentation of inorganic systems covering nano-particles, catalysis, aqueous chemistry of metallic solutions and their redox characteristics, both from a theoretical and experimental perspective has eluded researchers of this field. Theoretical and Experimental Sonochemistry Involving Inorganic Systems fills this gap and presents a concise and thorough review of this fascinating area of Sonochemistry in a single volume.

Offers basic data on more than 3,600 radionuclides. Emphasizes practical application such as basic research, acheo0logy and dating, medical radiology and industrial. Balanced and informative details on the biological effects of radiation and resultant controversy. Trimmed down student version of a product that costs many times the price.

This book is the first one specifically dedicated to the structural bioinformatics of membrane proteins. With a focus on membrane proteins from the perspective of bioinformatics, the present work covers a broad spectrum of topics in evolution, structure, function, and bioinformatics of membrane proteins focusing on the most recent experimental results. Leaders in the field who have recently reported breakthrough advances cover algorithms, databases and their applications to the subject. The increasing number of recently solved membrane protein structures makes the expert coverage presented here very timely. Structural bioinformatics of membrane proteins has been an active area of research over the last thee decades and proves to be a growing field of interest.

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.

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

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

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

Topological Modelling of Nanostructures and Extended Systems completes and expands upon the previously published title within this series: The Mathematics and Topology of Fullerenes (Vol. 4, 2011) by gathering the latest research and advances in materials science at nanoscale. It introduces a new speculative area and novel concepts like topochemical reactions and colored reactive topological indices and provides a better understanding of the physical-chemical behaviors of extended systems. Moreover, a charming new family of space-filling fullerenic crystals is here analyzed for the first time. Particular attention is given to the fundamental influences exercised by long-range connectivity topological mechanisms on the chemical and physical properties of carbon nanostructures. Systems consisting in graphenic layers with structural and topological defects are investigated in their electronic and magnetic behaviors also in presence of metallic particles. More specifically, the book focuses on: - Electronic Properties of low dimensional nanostructures including negatively-curved carbon surfaces; Pariser-Parr-Pople model hamiltonian approach to graphene studies; - Topochemistry and Toporeactcivity of extended sp2-nanocarbons: PAH, fullerenes, nanoribbons, Moebius-like nanoribbons, nanotubes and grapheme; - Novel class of crystal networks arising from spanning fullerenes; - Nanostructures and eigenvectors of matrices and an extended treatise of topological invariants; - Enumeration hetero-fullerenes by Polya theory. Topological Modelling of Nanostructures and Extended Systems represents a valuable resource to advances graduates and researchers working in mathematics, chemistry, physics and material science.

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

Prefaces are like speeches before the c- tain; they make even the most self-forgetful performers seem self-conscious. - William Allen Neilson The study of phenomena and processes at the phase boundaries of m- ter is the realm of the surface scientist. The tools of his trade are drawn from across the spectrum of the various scienti?c disciplines. It is therefore interesting that, in investigating the properties of such boundaries, the s- facist must transcend the interdisciplinary boundaries between the subjects themselves. In this respect, he harkens back to the days of renaissance man, when knowledge knew no boundaries, and was pursued simply for its own sake, in the spirit of enlightenment. Chemisorption is a gas-solid interface problem, involving the inter- tion of a gas atom with a solid surface via a charge-transfer process, during which a chemical bond is formed. Because of its importance in such areas as catalysis and electronic-device fabrication, the subject of chemisorption is of interest to a wide range of surfacists in physics, chemistry, materials science, as well as chemical and electronic engineering. As a result, a vast lite- ture has been created, though, despite this situation, there is a surprising scarcity of books on the subject. Moreover, those that are available tend to be experimentally oriented, such as, Chemisorption: An Experimental - proach (Wedler 1976). On the theoretical side, The Chemisorption Bond (Clark 1974) provides a good introduction, but is limited in not describing the more advanced techniques presently in use.

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

The composition of the most remote objects brought into view by the Hubble telescope can no longer be reconciled with the nucleogenesis of standard cosmology and the alternative explanation, in terms of the -Cold-Dark-Matter model, has no recognizable chemical basis. A more rational scheme, based on the chemistry and periodicity of atomic matter, opens up an exciting new interpretation of the cosmos in terms of projective geometry and general relativity. The response of atomic structure to environmental pressure predicts non-Doppler cosmical redshifts and equilibrium nucleogenesis by -particle addition, in accord with observed periodic variation of nuclear abundance. Inferred cosmic self similarity elucidates the Bode -Titius law, general commensurability in the solar system and the occurrence of quantum phenomena on a cosmic scale. The generalized periodic function involves both matter and anti-matter in an involuted mapping to a closed projective plane. This topology ensures the same symmetrical balance in a chiral universe, wrapped around an achiral vacuum interface, without singularities. A new cosmology emerges, based on the theory of projective relativ ity, presented here as a translation of Veblen's original German text. Not only does it provide a unification of gravity, electromagnetism and quantum theory, through gauge invariance, but also supports the solution of the gravitational field equations, obtained by Goedel for a rotating universe. The appearance of an Einstein-Rosen bridge as outlet from a black hole, into conjugate anti-space, accounts for globular clusters, quasars, cosmic radiation, -ray bursters, pulsars, radio sources and other re gions of plasma activity. The effects of a multiply-connected space-time manifold on observa tions in an Euclidean tangent space are unpredictable and a complete re-assessment of the size and structure of the universe is indicated. The target readership includes scientists, as well as non-scientists - everybody with a scientific or philosophical interest in cosmology and, especially those cosmologists and mathematicians with the ability to recast the crude ideas presented here into appropriate mathematical models.

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

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

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

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

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

"Advances in the Theory of Quantum Systems in Chemistry and Physics" is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010.
This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections:
I.Fundamental Theory;
II.Model Atoms;
III.Atoms and Molecules with Exponential-Type Orbitals;
IV.Density-Oriented Methods;
V.Dynamics and Quantum Monte-Carlo Methodology;
VI.Structure and Reactivity;
VII.Complex Systems, Solids, Biophysics.
"Advances in the Theory of Quantum Systems in Chemistry and Physics" is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010."

The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of structural chemistry such as the distortion of the nuclear framework to a lower-symmetry conformation have received an increasing attention, as well as the dynamics on the coupled potential energy surfaces.
The Jahn-Teller intersections are now recognized as prototype cases of conical intersections where the nuclear motion is known to be inherently nonadiabatic in nature and interchanges freely between the different potential energy surfaces. In the condensed phase especially, the significance of the Jahn-Teller effect has been increasingly appreciated, following the discovery of superconductivity in the fullerides and of very large ("colossal") magnetoresistance in the manganite perovskites. Indeed, these materials are particularly challenging since the Jahn-Teller interaction competes with electronic correlation effects.
"Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications" provides an in-depth discussion of the Jahn-Teller effect and vibronic interactions as reflected by the contributions presented at the XX International Conference on the Jahn-Teller effect, Fribourg, Switzerland, 2010. The following topics have been treated in a clear and concise way:
Complex topologies of Jahn-Teller effect and conical intersections
Multi-state vibronic interactions on strongly coupled potential energy surfaces
Interplay of vibronic and spin-orbit coupling
Strain in Jahn-Teller systems and cooperative Jahn-Teller effect
Orbital ordering and its relation to ferromagnetism, ferroelectricity and molecular magnets
The Jahn-Teller effect in icosahedral systems
The Jahn-Teller effect and high temperature superconductivity
This book is of interest to a wide audience including academic and industrial theoretical and experimental physicists, chemists, spectroscopists, and crystallographers.
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