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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 Schrödinger 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.

Harmonics (Electric waves). --- Physics. --- Quantum theory. --- Physics --- Physical Sciences & Mathematics --- Atomic Physics --- Harmonoics (Electric waves) --- Natural philosophy --- Philosophy, Natural --- Atomic structure. --- Molecular structure. --- Spectra. --- Atoms. --- Matter. --- Atoms and Molecules in Strong Fields, Laser Matter Interaction. --- Atomic/Molecular Structure and Spectra. --- Numerical and Computational Physics, Simulation. --- Optics, Lasers, Photonics, Optical Devices. --- Physical sciences --- Dynamics --- Atomic structure  . --- Molecular structure . --- Lasers. --- Photonics. --- New optics --- Optics --- Light amplification by stimulated emission of radiation --- Masers, Optical --- Optical masers --- Light amplifiers --- Light sources --- Optoelectronic devices --- Nonlinear optics --- Optical parametric oscillators --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Chemistry, Physical and theoretical --- Matter --- Stereochemistry --- Constitution

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The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representation of the unoccupied states.  This is problematic if one wishes to combine the power of LS-DFT with that of theoretical spectroscopy, which provides a direct link between simulation and experiment.  In this work a new method is presented for optimizing localized functions to accurately represent the unoccupied states, thus allowing theoretical spectroscopy of large systems. Results are presented for optical absorption spectra calculated using the ONETEP code, but the method is equally applicable to other spectroscopies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.

Physics --- Chemistry --- Physical Sciences & Mathematics --- Atomic Physics --- Physical & Theoretical Chemistry --- Optical spectroscopy. --- Absorption spectra. --- Selective absorption --- Spectroscopy, Optical --- Visible spectroscopy --- Physics. --- Atomic structure. --- Molecular structure. --- Spectra. --- Solid state physics. --- Atomic/Molecular Structure and Spectra. --- Solid State Physics. --- Optics, Lasers, Photonics, Optical Devices. --- Exciton theory --- Molecular spectroscopy --- Spectrum analysis --- Atomic structure  . --- Molecular structure . --- Lasers. --- Photonics. --- New optics --- Optics --- Light amplification by stimulated emission of radiation --- Masers, Optical --- Optical masers --- Light amplifiers --- Light sources --- Optoelectronic devices --- Nonlinear optics --- Optical parametric oscillators --- Solids --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory

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This volume considers experimental and theoretical dielectric studies of the structure and dynamics of complex systems.  Complex systems constitute an almost universal class of materials including associated liquids, polymers, biomolecules, colloids, porous materials, doped ferroelectric crystals, nanomaterials, etc. These systems are characterized by a new "mesoscopic" length scale, intermediate between molecular and macroscopic. The mesoscopic structures of complex systems typically arise from fluctuations or competing interactions and exhibit a rich variety of static and dynamic behaviour. This growing field is interdisciplinary; it complements solid state and statistical physics, and overlaps considerably with chemistry, chemical engineering, materials science, and biology. A common theme in complex systems is that while such materials are disordered on the molecular scale and homogeneous on the macroscopic scale, they usually possess a certain degree of order on an intermediate, or mesoscopic, scale due to the delicate balance of interaction and thermal effects. In the present Volume it is shown how the dielectric spectroscopy studies of complex systems can be applied to determine both their structures and dynamics.

Broadband dielectric spectroscopy --- Physics --- Chemistry --- Physical Sciences & Mathematics --- Atomic Physics --- Physical & Theoretical Chemistry --- Light & Optics --- Broadband dielectric spectroscopy. --- Spectrum analysis. --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectroscopy --- BDS (Spectrum analysis) --- Dielectric spectroscopy, Broadband --- Physics. --- Atomic structure. --- Molecular structure. --- Spectra. --- Condensed matter. --- Atomic/Molecular Structure and Spectra. --- Condensed Matter Physics. --- Spectrum analysis --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Qualitative --- Atomic structure  . --- Molecular structure . --- Condensed materials --- Condensed media --- Condensed phase --- Materials, Condensed --- Media, Condensed --- Phase, Condensed --- Liquids --- Matter --- Solids --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory

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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.

Chemicals -- Safety measures. --- Laser. --- Chemistry --- Physical Sciences & Mathematics --- Analytical Chemistry --- Biomolecules --- Mass spectrometry. --- Spectra. --- Mass spectra --- Mass spectrograph --- Mass spectroscopy --- Mass spectrum analysis --- Biological molecules --- Chemistry. --- Spectroscopy. --- Physical chemistry. --- Atomic structure. --- Molecular structure. --- Biophysics. --- Biological physics. --- Microscopy. --- Mass Spectrometry. --- Spectroscopy and Microscopy. --- Physical Chemistry. --- Spectroscopy/Spectrometry. --- Biophysics and Biological Physics. --- Atomic/Molecular Structure and Spectra. --- Molecules --- Molecular biology --- Mass (Physics) --- Nuclear spectroscopy --- Spectrum analysis --- Chemistry, Physical organic. --- Biological and Medical Physics, Biophysics. --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Qualitative --- Spectrometry --- Atomic structure  . --- Molecular structure . --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Biological physics --- Biology --- Medical sciences --- Physics --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Analysis, Microscopic --- Light microscopy --- Micrographic analysis --- Microscope and microscopy --- Microscopic analysis --- Optical microscopy --- Analytical chemistry --- Photodissociation. --- Separation.

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Tutorials on Mössbauer Spectroscopy Since the discovery of the Mössbauer Effect many excellent books have been published for researchers and for doctoral and master level students.  However, there appears to be no textbook available for final year bachelor students, nor for people working in industry who have received only basic courses in classical mechanics, electromagnetism, quantum mechanics, chemistry and materials science.  The challenge of this book is to give an introduction to Mössbauer Spectroscopy for this level.  The ultimate goal of this book is to give this audience not only a scientific introduction to the technique, but also to demonstrate in an attractive way the power of Mössbauer Spectroscopy in many fields of science, in order to create interest among the readers in joining the community of Mössbauer spectroscopists.  This is particularly important at times where in many Mössbauer laboratories succession is at stake.

Diffraction. --- Mössbauer spectroscopy. --- Transition metals -- Spectra. --- Mèossbauer effect --- Mèossbauer spectroscopy --- Physics --- Physical Sciences & Mathematics --- Nuclear Physics --- Light & Optics --- Mössbauer effect. --- Spectroscopy, Mössbauer --- Physics. --- Spectroscopy. --- Geophysics. --- Nuclear physics. --- Atomic structure. --- Molecular structure. --- Spectra. --- Materials science. --- Particle and Nuclear Physics. --- Atomic/Molecular Structure and Spectra. --- Spectroscopy/Spectrometry. --- Geophysics/Geodesy. --- Characterization and Evaluation of Materials. --- Fluorescence --- Nuclear physics --- Photons --- Quantum theory --- Radiation --- Mössbauer spectroscopy --- Spectrum analysis --- Mössbauer effect --- Physical geography. --- Surfaces (Physics). --- Surface chemistry --- Surfaces (Technology) --- Geography --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Optics --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Qualitative --- Spectrometry --- Atomic structure  . --- Molecular structure . --- Material science --- Physical sciences --- Geological physics --- Terrestrial physics --- Earth sciences --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Atomic nuclei --- Atoms, Nuclei of --- Nucleus of the atom --- Analytical chemistry