The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.
Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.
Covering developments in the field since the first publication, this title also includes updated text and new material on:

• Molecular Dynamics

• Dealing with the Solvent

This book features the latest advances and future trends in water science and technology. It also discusses the scientific popularization and quantitative resolution of a variety of mysterious properties of water and ice from the perspective of hydrogen-bond cooperativity in response to stimuli such as chemical contamination, electrification, magnetification, mechanical compression, molecular undercoordination, and thermal excitation. Anomalies include the floating of ice, the Hofmeister effect in solutions, regelation of ice, slipperiness of ice, water's tough skin, the Mpemba paradox, and the floating bridge. It also addresses the superfluidity of microchannels, hydrogen bond potentials, nanodroplet and bubble thermodynamics, quasisolidity and supersolidity, controlling superhydrophobicity-superhydrophilicity transition, and high-pressure ice formation. The target audience for this book includes students, senior scholars, engineers and practitioners in the area of physical chemistry, biology, as well as aqueous and colloid solutions.

This book consolidates and brings up to date the variational theory and methods currently used in many branches of theoretical physics and chemistry. The text surveys essential ideas and methods, concentrating on theory as used in applications rather than on fine points of rigorous mathematics. Essential concepts are developed in a common notation and from a uniform critical point of view. Examples of important applications are reviewed in sufficient detail to provide the reader with a critical understanding of context and methodology.

This is the fifth volume in a series of Lecture Notes based on the highly successful Euro Summer School on Exotic Beams. The aim of these notes is to provide a thorough introduction to radioactive ion-beam physics at the level of graduate students and young postdocs starting out in the field. Each volume covers a range of topics from nuclear theory to experiment and applications. Vol I has been published as LNP 651, Vol II as LNP 700, Vol. III as LNP 764 and Vol. IV as LNP 879.

At the heart of this thesis is the young field of free electron laser science, whose experimental and theoretical basics are described here in a comprehensible manner. Extremely bright and ultra short pulses from short wavelength free-electron lasers (FELs) have recently opened the path to new fields of research. The x-ray flashes transform all matter into highly excited plasma states within femtoseconds, while their high spatial and temporal resolution allows the study of fast processes in very small structures. Even imaging of single molecules may be within reach if ultrafast radiation damage can be understood and brought under control. Atomic clusters have proven to be ideal model systems for light-matter interaction studies in all wavelength regimes, being size scalable, easy-to-produce gas phase targets with a simple structure. With FELs, "single cluster imaging and simultaneous ion spectroscopy" makes possible experiments under extremely well defined initial conditions, because the size of the cluster and the FEL intensity can be extracted from the scattering images. For the first time large xenon clusters up to micron radius were generated. Their single cluster scattering images were analyzed for cluster morphology and traces of the ultrafast plasma built-up during the femtosecond FEL pulse. The simultaneously measured single cluster ion spectra yield unprecedented insight into the ion dynamics following the interaction. The results will feed both future experimental effort and theoretical modeling.

The book introduces the fundamentals of optical measurement mechanics, and discusses different types of interferometry, including (Digital) Holographic Interferometry, (Digital) Speckle Interferometry, Moire Interferometry, Digital Image Correlation and Particle Image Velocimetry. It is an essential reference for graduate students, scientists and practitioners from both universities and research laboratories.

The development of molecular physics and physical chemistry cannot be understood without a knowledge of the work of Dutch physicist Johannes Diderik van der Waals. His doctoral thesis of 1873 was the first theory of liquids and gases in which the essential differences and similarities of these two phases were interpreted in terms of the properties of the constituent molecules. This view contradicted the work of Mach, Ostwald, Duhem and other "energeticists" and provides the foundation for our current understanding of fluids. In the years since the end of World War II, there has been a re-appraisal of van der Waals's work, which has established his historic place as one of the founders of molecular science. This is the only biography of Johannes van der Waals and should be read by anyone with an interest in the history of physics and chemistry, and its most important innovator.

Magnetic Fusion Technology describes the technologies that are required for successful development of nuclear fusion power plants using strong magnetic fields. These technologies include: * magnet systems, * plasma heating systems, * control systems, * energy conversion systems, * advanced materials development, * vacuum systems, * cryogenic systems, * plasma diagnostics, * safety systems, and * power plant design studies. Magnetic Fusion Technology will be useful to students and to specialists working in energy research.

Nikolas Zoeller examines the working principles and the underlying theoretical foundations of a microscopic heat engine. In particular, he investigates the system's stochastic dynamics in the underdamped regime which has hardly been studied in the past, but will be experimentally feasible in the near future due to recent technological developments. Emphasis is put on the maximization of the engine's efficiency at maximum power through optimization of the driving protocol. In addition, possible experimental realizations of a microscopic heat engine are discussed.

This work presents a series of experiments with ultracold one-dimensional Bose gases, which establish said gases as an ideal model system for exploring a wide range of non-equilibrium phenomena. With the help of newly developed tools, like full distributions functions and phase correlation functions, the book reveals the emergence of thermal-like transient states, the light-cone-like emergence of thermal correlations and the observation of generalized thermodynamic ensembles. This points to a natural emergence of classical statistical properties from the microscopic unitary quantum evolution, and lays the groundwork for a universal framework of non-equilibrium physics. The thesis investigates a central question that is highly contested in quantum physics: how and to which extent does an isolated quantum many-body system relax? This question arises in many diverse areas of physics, and many of the open problems appear at vastly different energy, time and length scales, ranging from high-energy physics and cosmology to condensed matter and quantum information. A key challenge in attempting to answer this question is the scarcity of quantum many-body systems that are both well isolated from the environment and accessible for experimental study.

This research monograph focuses on the design of arithmetic circuits in Quantum Dot Cellular Automata (QCA). Using the fact that the 3-input majority gate is a primitive in QCA, the book sets out to discover hitherto unknown properties of majority logic in the context of arithmetic circuit designs. The pursuit for efficient adders in QCA takes two forms. One involves application of the new results in majority logic to existing adders. The second involves development of a custom adder for QCA technology. A QCA adder named as hybrid adder is proposed and it is shown that it outperforms existing multi-bit adders with respect to area and delay. The work is extended to the design of a low-complexity multiplier for signed numbers in QCA. Furthermore the book explores two aspects unique to QCA technology, namely thermal robustness and the role of interconnects. In addition, the book introduces the reader to QCA layout design and simulation using QCADesigner. Features & Benefits: This research-based book: ·Introduces the reader to Quantum Dot Cellular Automata, an emerging nanotechnology. ·Explores properties of majority logic. ·Demonstrates application of the properties to design efficient arithmetic circuits. ·Guides the reader towards layout design and simulation in QCADesigner.

This thesis presents the first measurements of jets in relativistic heavy ion collisions as reported by the ATLAS Collaboration. These include the first direct observation of jet quenching through the observation of a centrality-dependent dijet asymmetry. Also, a series of jet suppression measurements are presented, which provide quantitative constraints on theoretical models of jet quenching. These results follow a detailed introduction to heavy ion physics with emphasis on the phenomenon of jet quenching and a comprehensive description of the ATLAS detector and its capabilities with regard to performing these measurements.

The propagation of light in 'dense media' where dipole-dipole interactions play a role is a fundamental topic that was first studied in the work of Clausius, Mossotti, Lorenz and Lorentz in the latter half of the nineteenth century. However, until recently there remained some areas of controversy: for example, whereas the Lorentz model for a gas predicts a resonance shift, a discrete dipole model does not. This thesis makes the first combined measurement of both the Lorentz shift and the associated collective Lamb shift. This clear experimental result stimulated new theoretical work that has significantly advanced our understanding of light propagation in interacting media.

The book gives an introduction to the field quantization (second quantization) of light and matter with applications to atomic physics. The first chapter briefly reviews the origins of special relativity and quantum mechanics and the basic notions of quantum information theory and quantum statistical mechanics. The second chapter is devoted to the second quantization of the electromagnetic field, while the third chapter shows the consequences of the light field quantization in the description of electromagnetic transitions. In the fourth chapter it is analyzed the spin of the electron, and in particular its derivation from the Dirac equation, while the fifth chapter investigates the effects of external electric and magnetic fields on the atomic spectra (Stark and Zeeman effects). The sixth chapter describes the properties of systems composed by many interacting identical particles by introducing the Hartree-Fock variational method, the density functional theory and the Born-Oppenheimer approximation. Finally, in the seventh chapter it is explained the second quantization of the non-relativistic matter field, i.e. the Schrodinger field, which gives a powerful tool for the investigation of many-body problems and also atomic quantum optics. At the end of each chapter there are several solved problems which can help the students to put into practice the things they learned.

This work details an application of collinear resonance ionization spectroscopy for the separation of short-lived isomeric states and their subsequent study with decay spectroscopy. It reports the successful construction of a novel decay spectroscopy apparatus that can operate at pressures below 1 x 10^-9 mbar. The method is demonstrated by separating the nuclear ground and isomeric states of 204Fr and performing alpha-decay spectroscopy. An equivalent mass spectrometer would require 4.6 million times as much resolution to achieve the same result. This work unambiguously confirms the existence of a second isomeric state in 204Fr. The author also demonstrates the effectiveness of this method for laser spectroscopy and identification of hyperfine-structure components with energy tagging. This method was successfully used in 202Fr to identify ground and isomeric states. The measurement of 202Fr reported in this thesis demonstrates a factor of 100 improvement in sensitivity compared to state-of-the-art fluorescence techniques. The work reported in this thesis won the author the IOP Nuclear Physics Group Early Career Prize.

Matter�wave interferometry is a promising and successful way to explore truly macroscopic quantum phenomena and probe the validity of quantum theory at the borderline to the classic world. Indeed, we may soon witness quantum superpositions with nano to micrometer-sized objects. Yet, venturing deeper into the macroscopic domain is not only an experimental but also a theoretical endeavour: new interferometers must be conceived, sources of noise and decoherence identified, size effects understood and possible modifications of the theory taken into account. This thesis provides the theoretical background to recent advances in molecule and nanoparticle interferometry. In addition, it contains a physical and objective method to assess the degree of macroscopicity of such experiments, ranking them among other macroscopic quantum superposition phenomena.

This book provides an advanced introduction to extended theories of quantum field theory and algebraic topology, including Hamiltonian quantization associated with some geometrical constraints, symplectic embedding and Hamilton-Jacobi quantization and Becci-Rouet-Stora-Tyutin (BRST) symmetry, as well as de Rham cohomology. It offers a critical overview of the research in this area and unifies the existing literature, employing a consistent notation. Although the results presented apply in principle to all alternative quantization schemes, special emphasis is placed on the BRST quantization for constrained physical systems and its corresponding de Rham cohomology group structure. These were studied by theoretical physicists from the early 1960s and appeared in attempts to quantize rigorously some physical theories such as solitons and other models subject to geometrical constraints. In particular, phenomenological soliton theories such as Skyrmion and chiral bag models have seen a revival following experimental data from the SAMPLE and HAPPEX Collaborations and these are discussed. The book describes how these model predictions were shown to include rigorous treatments of geometrical constraints because these constraints affect the predictions themselves. The application of the BRST symmetry to the de Rham cohomology contributes to a deep understanding of Hilbert space of constrained physical theories. Aimed at graduate-level students in quantum field theory, the book will also serve as a useful reference for those working in the field. An extensive bibliography guides the reader towards the source literature on particular topics.

This work unites the concepts of laser cooling and matter-wave interferometry to develop an interferometric laser cooling technique in an experimental system of cold rubidium atoms. Serving as an introduction to graduate level coherent optical atomic manipulation, the thesis describes the theory of stimulated Raman transitions and atom interferometry, along with the experimental methods for preparing and manipulating cold atoms, before building on these foundations to explore tailored optical pulse sequences and novel atomic cooling techniques. Interferometric cooling, originally proposed by Weitz and Hansch in 2000, is based upon the coherent broadband laser pulses of Ramsey interferometry and in principle allows laser cooling of atomic and molecular species outside the scope of traditional Doppler laser cooling. On the path toward cooling, composite pulses - quantum error correction methods, developed by chemists to mitigate the effects of in homogeneities in NMR spectroscopy - are investigated with a view to improving the performance of atom interferometers.

This work addresses dynamical aspects of quantum criticality in two space dimensions. It probes two energy scales: the amplitude (Higgs) mode, which describes fluctuations of the order parameter amplitude in the broken symmetry phase and the dual vortex superfluid stiffness. The results demonstrate that the amplitude mode can be probed arbitrarily close to criticality in the universal line shape of the scalar susceptibility and the optical conductivity. The hallmark of quantum criticality is the emergence of softening energy scales near the phase transition. In addition, the author employs the charge-vortex duality to show that the capacitance of the Mott insulator near the superfluid to insulator phase transition serves as a probe for the dual vortex superfluid stiffness. The numerical methods employed are described in detail, in particular a worm algorithm for O(N) relativistic models and methods for numerical analytic continuation of quantum Monte Carlo data. The predictions obtained are particularly relevant to recent experiments in cold atomic systems and disordered superconductors.

The application of molecules in technological devices hinges on the proper understanding of their behavior on metallic electrodes or substrates. The intrinsic molecular electronic and magnetic properties are modified at a metallic interface, and greatly depend on the atomic configuration of the molecule-metal bond. This poses certain problems, such as the lack of reproducibility in the transport properties of molecular junctions, but also offers the possibility to induce new charge and spin configurations that are only present at the interface. The results presented in this thesis address this issue, providing a comprehensive overview of the influence of molecule-metal and molecule-molecule interactions on the electronic and magnetic properties of molecules adsorbed on metallic substrates. Using metal-phthalocyanines (MePc), a commonly used metal-organic complex as a model system, each chapter explores different aspects of the interaction with silver surfaces: the local adsorption geometry, self-assembly, the modifications of the electronic and magnetic characteristics due to hybridization and charge transfer, and finally the manipulation of molecular charge and spin states by electron doping using alkali atoms moved with the STM tip.

This Brief focuses on the dispersion of high-porosity particles, their entrainment into the vapor-laden stream, and the condensation of vapor onto the particles. The authors begin with a simple/static problem, focusing on transport within the particle. They go on to consider the high-resolution simulation of particles in a turbulent flow and the time-dependent evolution of the fluid-particle fields. Finally, they examine the more computationally-affordable large-eddy simulation of gas-to-particle mass-transfer. The book ends with a summary and challenges as well as directions for the area.

This graduate-level textbook on quantum theory covers important recent developments and most aspects of the theory with detailed presentations. It is also a reference and research work which provides background for research in this discipline. In addition to traditional topics, coverage includes: Wigner's Theorem of symmetry transformations, Bose-Fermi oscillators, coherent states, the non-relativistic Lamb shift, Ramsey oscillatory fields methods, the AB effect, Schroedinger's cat and quantum decoherence, quantum teleportation and cryptography, quantum dynamics of the Stern-Gerlach effect.

Short Historical Overview In the 1940s, two phenomena in the ?eld of cosmic rays (CR) forced scientists to think that the Sun is a powerful source of high-energy particles. One of these was discovered because of the daily solar variation of CR, which the maximum number of CR observed near noon (referring to the existence of continuous ?ux of CR from the direction of the Sun); this became the experimental basis of the theory that CR's originate from the Sun (or, for that matter, from within the solar system) (Alfven 1954). The second phenomenon was discovered when large ?uxes of high energy particles were detected from several solar ?ares, or solar CR. These are the - called ground level events (GLE), and were ?rst observed by ionization chambers shielded by 10 cm Pb (and detected mainly from the secondary muon-component CR that they caused) during the events of the 28th of February 1942, the 7th of March 1942, the 25th of July 1946, and the 19th of November 1949. The biggest such event was detected on the 23rd of February 1956 (see the detailed description in Chapters X and XI of Dorman, M1957). The ?rst phenomenon was investigated in detail in Dorman (M1957), by ?rst correcting experimental data on muon temperature effects and then by using coupling functions to determine the change in particle energy caused by the solar-diurnal CR variation.

This book covers the complete spectrum of the fundamentals of clocked, regenerative comparators, their state-of-the-art, advanced CMOS technologies, innovative comparators inclusive circuit aspects, their characterization and properties. Starting from the basics of comparators and the transistor characteristics in nanometer CMOS, seven high-performance comparators developed by the authors in 120nm and 65nm CMOS are described extensively. Methods and measurement circuits for the characterization of advanced comparators are introduced. A synthesis of the largely differing aspects of demands on modern comparators and the properties of devices being available in nanometer CMOS, which are posed by the so-called nanometer hell of physics, is accomplished. The book summarizes the state of the art in integrated comparators. Advanced measurement circuits for characterization will be introduced as well as the method of characterization by bit-error analysis usually being used for characterization of optical receivers. The book is compact, and the graphical quality of the illustrations is outstanding. This book is written for engineers and researchers in industry as well as scientists and Ph.D students at universities. It is also recommendable to graduate students specializing on nanoelectronics and microelectronics or circuit design.

The 11th International Conference on X-Ray Lasers had contributions in the following topical areas: Transient Collisional X-Ray Lasers, Table-Top High Repetition Rate X-Ray Lasers, Optical-Field Ionised (OFI) X-Ray Lasers, Theory and Simulation of X-Ray Lasers, High Order Harmonic Generation, XUV Optics and X-Ray Laser Applications, Capillary Discharge X-Ray Lasers, Alternative Sources of coherent XUV Radiation. The proceedings of this conference constitute a comprehensive source of reference for scientists involved in researching the development and application of coherent X-Ray sources.