Yanfei Shen and Takashi Nakanishi Exotic Self-Organized Fullerene Materials Based on Uncommon Hydrophobic–Amphiphilic Approach Yuming Zhao and Guang Chen C60 Fullerene Amphiphiles as Supramolecular Building Blocks for Organized and Well-Defined Nano scale Objects Anna Troeger, Vito Sgobba and Dirk M. Guldi Multilayer Assembly for Solar Energy Conversion Delphine Felder-Flesch Self- or Induced Organization of [60]Fullerene Hexakisadducts Andrés de la Escosura, Olga Trukhina, and Tomás Torres Dual Role of Phthalocyanines in Carbon Nano structure-Based Organic Photovoltaics Riccardo Marega, Davide Giust and Davide Bonifazi Supramolecular Chemistry of Carbon Nano tubes at Interfaces: Toward Applications Stephanie Frankenberger, Johanna A. Januszewski and Rik R. Tykwinski Oligomers from sp-Hybridized Carbon: Cumulenes and Polyynes.

This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.

This second edition was updated to include some of the recent developments, such as "increased-valence" structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding. The author provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for primarily electron-rich molecules, with strong emphasis given to the valence-bond approach that uses "increased-valence" structures. He describes how "long-bond" Lewis structures as well as standard Lewis structures are incorporated into "increased-valence" structures for electron-rich molecules. "Increased-valence" structures involve more electrons in bonding than do their component Lewis structures, and are used to provide interpretations for molecular electronic structure, bond properties and reactivities. Attention is also given to Pauling "3-electron bonds", which are usually diatomic components of "increased-valence" structures for electron-rich molecules.

The science and technology relating to nanostructures continues to receive significant attention for its applications to various fields including microelectronics, nanophotonics, and biotechnology. This book describes the basic quantum mechanical principles underlining this fast developing field. From the fundamental principles of quantum mechanics to nanomaterial properties, from device physics to research and development of new systems, this title is aimed at undergraduates, graduates, postgraduates, and researchers.

The quantum and relativity theories of physics are considered to underpin all of science in an absolute sense. This monograph argues against this proposition primarily on the basis of the two theories' incompatibility and of some untenable philosophical implications of the quantum model. Elementary matter is assumed in both theories to occur as zero-dimensional point particles. In relativity theory this requires the space-like region of the underlying Minkowski space-time to be rejected as unphysical, despite its precise mathematical characterization. In quantum theory it leads to an incomprehensible interpretation of the wave nature of matter in terms of a probability function and the equally obscure concept of wave-particle duality. The most worrisome aspect about quantum mechanics as a theory of chemistry is its total inability, despite unsubstantiated claims to the contrary, to account for the fundamental concepts of electron spin, molecular structure, and the periodic table of the elements. A remedy of all these defects by reformulation of both theories as nonlinear wave models in four-dimensional space-time is described.

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.

Manuela Mura's thesis is devoted to ab initio studies of self-assembled organic molecules on a gold surface. This area of research is particularly vibrant because of the various applications such studies have in nanoscience and surface chemistry and physics. In this thesis Manuela Mura uses theory to suggest atomistic models for the observed assembled and she proposes an assembly mechanism. The methods and results developed as part of this work will be of wide interest to physicists and chemists working on the assemblies of organic molecules on crystal surfaces.

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

Discovery of Frustrated Lewis Pairs: Intermolecular FLPs for Activation of Small Molecules, by Douglas W. Stephan Intramolecular Frustrated Lewis Pairs: Formation and Chemical Features, by Gerald Kehr, Sina Schwendemann, Gerhard Erker Frustrated Lewis Pair Mediated Hydrogenations, by Douglas W. Stephan, Gerhard Erker Amine-Borane Mediated Metal-Free Hydrogen Activation and Catalytic Hydrogenation, by Victor Sumerin, Konstantin Chernichenko, Felix Schulz, Markku Leskela, Bernhard Rieger, Timo Repo Hydrogen Activation by Frustrated Lewis Pairs: Insights from Computational Studies, by Tibor Andras Rokob, Imre Papai Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects, by Birgitta Schirmer, Stefan Grimme Computational Design of Metal-Free Molecules for Activation of Small Molecules, Hydrogenation, and Hydroamination, by Zhi-Xiang Wang, Lili Zhao, Gang Lu, Haixia Li, Fang Huang Computational Studies of Lewis Acidity and Basicity in Frustrated Lewis Pairs, by Thomas M. Gilbert Solid-State NMR as a Spectroscopic Tool for Characterizing Phosphane - Borane Frustrated Lewis Pairs, by Thomas Wiegand, Hellmut Eckert, Stefan Grimme

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.

This thesis investigates the transitions from one electronically excited state to another. Such processes - the fastest of events in chemistry - can be studied with femtosecond resolution, and Thomas S. Kuhlman approaches the question both with experimental and theoretical methods. His approach contributes to explain processes of high importance to all scientific fields concerned with the interaction between light and matter: the deactivation of the electronically excited states after excitation. Thomas S. Kuhlman concludes in this thesis that the electronic transition proceeds before the entire set of available degrees of freedom are active - 'It is as simple as that' !

This book is an introduction to the theories of Special and General Relativity. The target audience are physicists, engineers and applied scientists who are looking for an understandable introduction to the topic - without too much new mathematics. The fundamental equations of Einstein's theory of Special and General Relativity are derived using matrix calculus, without the help of tensors. This feature makes the book special and a valuable tool for scientists and engineers with no experience in the field of tensor calculus. In part I the foundations of Special Relativity are developed, part II describes the structure and principle of General Relativity. Part III explains the Schwarzschild solution of spherical body gravity and examines the "Black Hole" phenomenon. Any necessary mathematical tools are user friendly provided, either directly in the text or in the appendices.

The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development. Topics discussed include: drug design against complex systems (membrane proteins, cell surface receptors, epigenetic targets, and ribosomes); modulation of protein-protein interactions; the impact of small molecule structures in drug discovery and the application of concepts such as molecular geometry, conformation, and flexibility to drug design; methodologies for understanding and characterizing protein states and protein-ligand interactions during the drug design process; and monoclonal antibody therapies. These methods are illustrated through their application to problems of medical and biological significance, such as viral and bacterial infections, diabetes, autoimmune disease, and CNS diseases. As approaches to drug discovery have changed over time, so have the methodologies used to solve the varied, new, and difficult problems encountered in drug discovery. In recent years we have seen great progress in the fields of genetics, biology, chemistry, and medicine, but there are still many unmet medical needs, from bacterial infections to cancer to chronic maladies, that require novel, different, or better therapies. This work will be of interest to researchers and policy makers interested in the latest developments in drug design.

Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is a collection of 33 selected papers from the scientific contributions presented at the 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), held at Ishikawa Prefecture Museum of Art in Kanazawa, Japan, from September 11th to 17th, 2011. The 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 physics, chemistry, and biology. The breadth and depth of the scientific topics discussed during QSCP-XVI appears in the classification of the contributions in six parts: I. Fundamental Theory II. Molecular Processes III. Molecular Structure IV. Molecular Properties V. Condensed Matter VI. Biosystems. Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is written for advanced graduate students as well as for professionals in theoretical chemical physics and physical chemistry. The book covers current scientific topics in molecular, nano, material, and bio sciences and provides insights into methodological developments and applications of quantum theory in physics, chemistry, and biology that have become feasible at end of 2011.

Practical applications of soft-matter dynamics are of vital importance in material science, chemical engineering, biophysics and biotechnology, food processing, plastic industry, micro- and nano-system technology, and other technologies based on non-crystalline and non-glassy materials. Principles of Soft-Matter Dynamics. Basic Theories, Non-invasive Methods, Mesoscopic Aspects covers fundamental dynamic phenomena such as diffusion, relaxation, fluid dynamics, normal modes, order fluctuations, adsorption and wetting processes. It also elucidates the applications of the principles and of the methods referring to polymers, liquid crystals and other mesophases, membranes, amphiphilic systems, networks, and porous media including multiphase and multi-component materials, colloids, fine-particles, and emulsions. The book presents all formalisms, examines the basic concepts needed for applications of soft-matter science, and reviews non-invasive experimental techniques such as the multi-faceted realm of NMR methods, neutron and light quasi-elastic scattering, mechanical relaxation and dielectric broadband spectroscopy which are treated and compared on a common and consistent foundation. The standard concepts of dynamics in fluids, polymers, liquid crystals, colloids and adsorbates are comprehensively derived in a step-by-step manner. Principles and analogies common to diverse application fields are elucidated and theoretical and experimental aspects are supplemented by computational-physics considerations. Principles of Soft-Matter Dynamics. Basic Theories, Non-invasive Methods, Mesoscopic Aspects appeals to graduate and PhD students, post-docs, researchers, and industrial scientists alike.

In this thesis, the author outlines the discovery of an effect common to representative examples of all Li salt-free Wittig Reactions. The implications of such a universally applicable effect are that all such Wittig reactions occur through the same mechanism. Although the Wittig reaction was first discovered in 1953, its reaction mechanism has never been definitively settled with many different variants proposed and disproved. The work in this thesis shows conclusively that for [2+2] cycloadditions all Wittig reactions occur by the same irreversible mechanism. In addition, the author also describes a new chromatography-free method for the removal of phosphine oxide from the alkene crude product of the Wittig reaction. The work in this thesis has led to several publications in high-profile journals.

This book covers the results of the Tera op Workbench, other projects related to High Performance Computing, and the usage of HPC installations at HLRS. The Tera op Workbench project is a collaboration between the High Performance C- puting Center Stuttgart (HLRS) and NEC Deutschland GmbH (NEC-HPCE) to s- port users in achieving their research goals using High Performance Computing. The rst stage of the Tera op Workbench project (2004-2008) concentrated on user's applications and their optimization for the former ag ship of HLRS, a - node NEC SX-8 installation. During this stage, numerous individual codes, dev- oped and maintained by researchers or commercial organizations, have been a- lyzed and optimized. Within the project, several of the codes have shown the ability to outreach the TFlop/s threshold of sustained performance. This created the pos- bility for new science and a deeper understanding of the underlying physics. The second stage of the Tera op Workbench project (2008-2012) focuses on c- rent and future trends of hardware and software developments. We observe a strong tendency to heterogeneous environments on the hardware level, while at the same time, applications become increasingly heterogeneous by including multi-physics or multi-scale effects. The goal of the current studies of the Tera op Workbench is to gain insight in the developments of both components. The overall target is to help scientists to run their application in the most ef cient and most convenient way on the hardware best suited for their purposes.

This volume contains a selection of papers presented at the 10th European Workshop on Quantum Systems in Chemistry and Physics, held in Tunisia, from September 1st to 7th, 2005. The workshop's aim was to bring together chemists and physicists with a common interest in the quantum-mechanical many-body problem. The volume offers unique insights into the fields of quantum chemical methods, molecular structure and spectroscopy, complexes and clusters.

1 V.O. Aseyev, H. Tenhu, F. Winnik: Temperature Dependence of the Colloidal Stability of Neutral Amphiphilic Polymers in Water.- 2 V.I. Lozinsky: Approaches to Chemical Synthesis of Protein-Like Copolymers.- 3 S.I. Kuchanov, A.R. Khokhlov: Role of Physical Factors in the Processes of Obtaining of Copolymers.- 4 A.Y. Grosberg, A.R. Khokhlov: After-Action of the Ideas of I.M. Lifshitz in Polymer and Biopolymer Physics.-

The Mathematics and Topology of Fullerenes presents a comprehensive overview of scientific and technical innovations in theoretical and experimental studies. Topics included in this multi-author volume are: Clar structures for conjugated nanostructures; counting polynomials of fullerenes; topological indices of fullerenes; the wiener index of nanotubes; toroidal fullerenes and nanostars; C60 Structural relatives: a topological study; local combinatorial characterization of fullerenes; computation of selected topological indices of C60 and C80 Fullerenes via the Gap Program; 4valent- analogues of fullerenes; a detailed atlas of Kekule structures of C60. The Mathematics and Topology of Fullerenes is targeted at advanced graduates and researchers working in carbon materials, chemistry and physics.

The understanding of electron density as the carrier of all the information of a multielectronic system is implicit in the theorems of density functional theory. Information theoretical based measures giving a quantitative understanding of statistical complexity of such systems is shaping up as a new area of research in chemical physics. This book is the first monograph of its kind covering the aspects of complexity measure in atoms and molecules.

Channels of nanotubular dimensions exist in a variety of materials (examples are carbon nanotubes and the nanotubular channels of zeolites and zeotypes) and show promise for numerous applications due to their unique properties. One of their most important properties is their capacity to adsorb molecules and these may exist in a variety of phases. "Adsorption and Phase Behaviour in Nanochannels and Nanotubes" provides an excellent review of recent and current work on adsorption on nanometerials. It is an impressive collection of papers dealing with the adsorption and phase behaviour in nanoporous materials from both experimental and theoretical perspectives. "Adsorption and Phase Behaviour in Nanochannels and Nanotubes" focuses on carbon nanotubes as well as zeolites and related materials.

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

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 focus of the present work is nonrelativistic and relativistic quantum mechanics with standard applications to the hydrogen atom. The author has aimed at presenting quantum mechanics in a comprehensive yet accessible for mathematicians and other non-physicists. The genesis of quantum mechanics, its applications to basic quantum phenomena, and detailed explanations of the corresponding mathematical methods are presented. The exposition is formalized (whenever possible) on the basis of the coupled Schroedinger, Dirac and Maxwell equations. Aimed at upper graduate and graduate students in mathematical and physical science studies.