In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

The thesis represents the development of an entirely new experimental platform for generating and studying converging radiative shock waves. It was discovered that the application of large magnetic pressures to gas-filled cylindrical metallic tubes could sequentially produce three shocks within the gas. A comprehensive set of instrumentation was devised to explore this system in detail and an exceptionally thorough experimental and theoretical study was carried out in order to understand the source of the shock waves and their dynamics. The research is directed towards some of the most interesting topics in high energy density physics (HEDP) today, namely the interaction of HED material with radiation and magnetic fields, with broad applications to inertial confinement fusion (ICF) and laboratory plasma astrophysics. The work has already generated significant international interest in these two distinct research areas and the results could have significant importance for magnetic ICF concepts being explored at Sandia National Laboratories in the US and for our understanding of the very strong shock waves that are ubiquitous in astrophysics.

This thesis identifies the turning point in chain length, after which alkanes self-solvate into a folded structure instead of an extended stretched conformation. After this turning point, London dispersion forces rearrange isolated n-alkanes into a particular hairpin-structure, while for shorter chain lengths, a simple stretched conformation is energetically preferred. This thesis can locate the experimental turning point for the first time in an interaction-free manner from measurements of unbranched alkanes at low temperatures in supersonic jet expansions. It contains a detailed analysis of the vibrational Raman spectra of the chain molecules, which is supported by comprehensive quantum chemical simulations. In this way, the detailed balance between inter-chain attraction and conformational flexibility can be quantified. The investigations are complemented by measurements of perfluoroalkanes and similarities and differences between the compounds are discussed. Furthermore, Nils Luttschwager determines the stiffnesses (elastic moduli) of two of the most common industrial polymers: polyethylene and polytetrafluorethylene. He uses in this thesis a sophisticated extrapolation to calculate this value from quantities of their building blocks, showing that the single polymer molecules can be as stiff as a rod of steel.

This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This extends the range of TDDFT, which on its own cannot tackle many of the large and interesting systems in materials science and computational biology. The strengths of the approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals.

Tokamak Engineering Mechanics offers concise and thorough coverage of engineering mechanics theory and application for tokamaks, and the material is reinforced by numerous examples. Chapter topics include general principles, static mechanics, dynamic mechanics, thermal fluid mechanics and multiphysics structural mechanics of tokamak structure analysis. The theoretical principle of the design and the methods of the analysis for various components and load conditions are presented, while the latest engineering technologies are also introduced. The book will provide readers involved in the study of mechanical/fusion engineering with a general understanding of tokamak engineering mechanics. Yuntao Song is Head of the Tokamak Design Division at the Institute of Plasma Physics, Chinese Academic of Science (ASIPP), China.

This primer develops Conformal Field Theory (CFT) from scratch, whereby CFT is viewed as any conformally-invariant theory that describes a fixed point of a renormalization group flow in quantum field theory. The book is divided into four lectures: Lecture 1 addresses the physical foundations of conformal invariance, while Lecture 2 examines the constraints imposed by conformal symmetry on the correlation functions of local operators, presented using the so-called projective null cone - a procedure also known as the embedding formalism. In turn, Lecture 3 focuses on the radial quantization and the operator product expansion, while Lecture 4 offers a very brief introduction to the conformal bootstrap. Derived from course-based notes, these lectures are intended as a first point of entry to this topic for Master and PhD students alike.

This textbook, now in its third edition, provides a formative introduction to the structure of matter that will serve as a sound basis for students proceeding to more complex courses, thus bridging the gap between elementary physics and topics pertaining to research activities. The focus is deliberately limited to key concepts of atoms, molecules and solids, examining the basic structural aspects without paying detailed attention to the related properties. For many topics the aim has been to start from the beginning and to guide the reader to the threshold of advanced research. This edition includes four new chapters dealing with relevant phases of solid matter (magnetic, electric and superconductive) and the related phase transitions. The book is based on a mixture of theory and solved problems that are integrated into the formal presentation of the arguments. Readers will find it invaluable in enabling them to acquire basic knowledge in the wide and wonderful field of condensed matter and to understand how phenomenological properties originate from the microscopic, quantum features of nature.

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.

In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.

This book covers the latest advances in the techniques employed to manage the THz radiation and its potential uses. It has been subdivided in three sections: THz Detectors, THz Sources, Systems and Applications. These three sections will allow the reader to be introduced in a logical way to the physics problems of sensing and generation of the terahertz radiation, the implementation of these devices into systems including other components and finally the exploitation of the equipment for real applications in some different field. All of the sections and chapters can be individually addressed in order to deepen the understanding of a single topic without the need to read the whole book. The THz Detectors section will address the latest developments in detection devices based on three different physical principles: photodetection, thermal power detection, rectification. The THz Sources section will describe three completely different generation methods, operating in three separate scales: quantum cascade lasers, free electron lasers and non-linear optical generation. The Systems and Applications section will take care of introducing many of the aspects needed to move from a device to an equipment perspective: control of terahertz radiation, its use in imaging or in spectroscopy, potential uses in security, and will address also safety issues. The text book is at a level appropriate to graduate level courses up to researchers in the field who require a reference book covering all aspects of terahertz technology.

In this Festschrift dedicated to the 60th birthday of V. Barone, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume is of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

This is the seventh volume in a series on the general topics of supersymmetry, supergravity, black objects (including black holes) and the attractor mechanism. The present volume is based on lectures held in March 2013 at the INFN-Laboratori Nazionali di Frascati during the Breaking of supersymmetry and Ultraviolet Divergences in extended Supergravity Workshop (BUDS 2013), organized by Stefano Bellucci, with the participation of prestigious speakers including P. Aschieri, E. Bergshoeff, M. Cederwall, T. Dennen, P. Di Vecchia, S. Ferrara, R. Kallosh, A. Karlsson, M. Koehn, B. Ovrut, A. Van Proeyen, G. Ruppeiner. Special attention is devoted to discussing topics related to the cancellation of ultraviolet divergences in extended supergravity and Born-Infeld-like actions. All talks were followed by extensive discussions and subsequent reworking of the various contributions a feature which is reflected in the unique "flavor" of this volume.

Recent books have raised the public consciousness about the dangers of global warming and climate change. This book is intended to convey the message that there is a solution. The solution is the rapid development of hydrogen fusion energy. This energy source is inexhaustible and, although achieving fusion energy is difficult, the progress made in the past two decades has been remarkable. The physics issues are now understood well enough that serious engineering can begin.The book starts with a summary of climate change and energy sources, trying to give a concise, clear, impartial picture of the facts, separate from conjecture and sensationalism. Controlled fusion -- the difficult problems and ingenious solutions -- is then explained using many new concepts.The bottom line -- what has yet to be done, how long it will take, and how much it will cost -- may surprise you. Francis F. Chen's career in plasma has extended over five decades. His textbook Introduction to Plasma Physics has been used worldwide continuously since 1974. He is the only physicist who has published significantly in both experiment and theory and on both magnetic fusion and laser fusion. As an outdoorsman and runner, he is deeply concerned about the environment. Currently he enjoys bird photography and is a member of the Audubon Society.

This is the only handbook available on X-ray data. In a concise and informative manner, the most important data connected with the emission of characteristic X-ray lines are tabulated for all elements up to Z = 95 (Americium). The tabulated data are characterized and, in most cases, evaluated. Furthermore, all important processes and phenomena connected with the production, emission and detection of characteristic X-rays are discussed.

Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

This book presents the fundamental concepts of the theory, illustrated by numerous examples of astrophysical applications. Classical concepts are combined with new developments and the authors demarcate what is well established and what is still under debate. To book illustrates how apparently complicated phenomena can be addressed and understood using well-known physical principles and equations within appropriate approximations and simplifications. For this purpose, a number of astrophysical examples are considered in greater detail than what is normally presented in a regular textbook. In particular, a number of nonlinear self-consistent models are considered, which is motivated by the latest observational data and modern theory.

Jonelle Harvey's book outlines two related experimental techniques, threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques, which are utilised to investigate small halogenated molecules. All the experiments were conducted at the vacuum ultraviolet beamline of the Swiss Light Source, a synchrotron photon source, which has the advantage over popular laser photon-sources of extreme ease of tunability. Three studies are presented which combine experimental and computational ab initio approaches: studying the fast dissociations of halogenated methanes in order to construct a self-consistent thermochemical network; investigating the fragmentations of fluoroethenes from timebombs, which break apart very slowly but explosively, to fast dissociators; and uncovering how vital conical interactions underpin both the results of photoelectron spectra and dissociation patterns. The details included in this thesis are useful for researchers working in the same field and those readers wishing to obtain a solid introduction into the types of systems encountered in threshold photoelectron photoion coincidence spectroscopy.

This book presents the latest developments in Femtosecond Chemistry and Physics for the study of ultrafast photo-induced molecular processes. Molecular systems, from the simplest H2 molecule to polymers or biological macromolecules, constitute central objects of interest for Physics, Chemistry and Biology, and despite the broad range of phenomena that they exhibit, they share some common behaviors. One of the most significant of those is that many of the processes involving chemical transformation (nuclear reorganization, bond breaking, bond making) take place in an extraordinarily short time, in or around the femtosecond temporal scale (1 fs = 10-15 s). A number of experimental approaches - very particularly the developments in the generation and manipulation of ultrashort laser pulses - coupled with theoretical progress, provide the ultrafast scientist with powerful tools to understand matter and its interaction with light, at this spatial and temporal scale. This book is an attempt to reunite some of the state-of-the-art research that is being carried out in the field of ultrafast molecular science, from theoretical developments, through new phenomena induced by intense laser fields, to the latest techniques applied to the study of molecular dynamics.

The authors of this volume illustrate recent trends in the design and application of accurate force fields. 15 papers reflect the present questions including the strategies for (i) the inclusion of the polarization energy and (ii) an optimal parametrization of models. They highlight the directions to follow as new exciting fields of application emerge. Expert authors discuss the optimization and parametrization of new models, put in perspectives the actual importance of the polarization energy, as well as review or propose new models explicitly for incorporating polarization. They also present models that are applied to difficult systems or challenging fields of application. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume is of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

Theory of Nonlinear Propagation of High Harmonics Generated in a Gaseous Medium establishes the theoretical tools to study High-Order Harmonic Generation (HHG) by intense ultrafast infrared lasers in atoms and molecules. The macroscopic propagation of both laser and high-harmonic fields is taken into account by solving Maxwell's wave equations, while the single-atom or single-molecule response is treated with a quantitative rescattering theory by solving the time-dependent Schroedinger equation. This book demonstrates for the first time that observed experimental HHG spectra of atoms and molecules can be accurately reproduced theoretically when precise experimental conditions are known. The macroscopic HHG can be expressed as a product of a macroscopic wave packet and a photorecombination cross section, where the former depends on laser and experimental conditions while the latter is the property of target atoms or molecules. The factorization makes it possible to retrieve microscopically atomic or molecular structure information from the measured macroscopic HHG spectra. This book also investigates other important issues about HHG, such as contributions from multiple molecular orbitals, the minimum in the HHG spectrum, the spatial mode of laser beams, and the generation of an isolated attosecond pulse. Additionally, this book presents the photoelectron angular distribution of aligned molecules ionized by the HHG light.

This lecture notes book presents how enhanced structural information of biomolecular ions can be obtained from interaction with photons of specific frequency - laser light. The methods described in the book "Laser photodissociation and spectroscopy of mass-separated biomolecular ions" make use of the fact that the discrete energy and fast time scale of photoexcitation can provide more control in ion activation. This activation is the crucial process producing structure-informative product ions that cannot be generated with more conventional heating methods, such as collisional activation. The book describes how the powerful separation capabilities and sensitivity of mass spectrometry (MS) can be combined with the structural insights from spectroscopy by measuring vibrational and electronic spectra of trapped analytes. The implementation of laser-based photodissociation techniques in MS requires basic knowledge of tunable light sources and ion trapping devices. This book introduces the reader to key concepts and approaches in molecular spectroscopy, and the light sources and ion traps employed in such experiments. The power of the methods is demonstrated by spectroscopic interrogation of a range of important biomolecular systems, including peptides, proteins, and saccharides, with laser light in the ultraviolet-visible, and infrared range. The book "Laser photodissociation and spectroscopy of mass-separated biomolecular ions" is an indispensable resource for students and researchers engaged or interested in this emerging field. It provides the solid background of key concepts and technologies for the measurements, discusses state-of-the-art experiments, and provides an outlook on future developments and applications.

TheJahn Teller(JT)effectcontinuesto bea paradigmforstructuralinstabilitiesand dynamicalprocessesinmoleculesandin the condensedphase.While thebasic th- rem, rst published in 1937, had to await experimentalveri cation for 15 years, the intervening years saw rapid development, initially in the theoretical arena, followed increasingly by experimental work on molecules and crystals. The International Jahn Teller Symposiumwas established in the mid-1970s, to foster the exchangeof ideas between researchers in the eld. Among the many important developments in the eld, we mention cooperative phenomena in crystals, the general importance of pseudo-Jahn Teller (PJT) couplings for symmetry-lowering phenomena in mol- ular systems, nonadiabatic processes at conical intersections of potential energy surfaces and extensions of the basic theory in relation to the discovery of fullerenes and other icosahedral systems. It is the objectiveof this volume to providethe interested reader with a collection of tutorial reviews by leading researchers in the eld. These reviews provide a c- prehensive overview of the current status of the eld, including important recent developments.This volume is targeted at both the non-expertscientist as well as the expert who wants to expand his/her knowledge in allied areas. It is intended to be a complement to the existing excellent textbooks in the eld. Guided by the idea of tutorial reviews, we provide here short introductoryremarks to the various sections, astheyappearin thetable ofcontents.These arefollowedbya briefcharacterization of the individual papers to make their basic contents, as well as their interrelation, more transparent."

The work presented in this thesis involves a number of sophisticated experiments highlighting novel applications of the Pixel Imaging Mass Spectrometry (PImMS) camera in the field of photoinduced molecular dynamics. This approach represents the union of a new enabling technology (a multiple memory register, CMOS-based pixel detector) with several modern chemical physics approaches and represents a significant leap forward in capabilities. Applications demonstrated include three-dimensional imaging of photofragment Newton spheres, simultaneous electron-ion detection using a single sensor, and ion-ion velocity correlation measurements that open the door to novel covariance imaging experiments. When combined with Coulomb explosion imaging, such an approach is demonstrated to allow the measurement of molecular structure and motion on a femtosecond timescale. This is illustrated through the controlled photoexcitation of torsional motion in biphenyl molecules and the subsequent real-time measurement of the torsional angle.