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' !

The second edition deals with all essential aspects of non-relativistic quantum physics up to the quantisation of fields. In contrast to common textbooks of quantum mechanics, modern experiments are described both for the purpose of foundation of the theory and in relation to recent applications. Links are made to important research fields and applications such as elementary particle physics, solid state physics and nuclear magnetic resonance in medicine, biology and material science. Special emphasis is paid to quantum physics in nanoelectronics such as resonant tunnelling, Coulomb blockade and the realisation of quantum bits. This second edition also considers quantum transport through quantum point contacts and its application as charge detectors in nanoelectronic circuits. Also the realization and the study of electronic properties of an artificial quantum dot molecule are presented. Because of its recent interest a brief discussion of Bose-Einstein condensation has been included, as well as the recently detected Higgs particle. Another essential new addition to the present book concerns a detailed discussion of the particle picture in quantum field theory. Counterintuitive aspects of single particle quantum physics such as particle-wave duality and the Einstein-Podolski-Rosen (EPR) paradox appear more acceptable to our understanding if discussed on the background of quantum field theory. The non-locality of quantum fields explains non-local behaviour of particles in classical Schroedinger quantum mechanics. Finally, new problems have been added. The book is suitable as an introduction into quantum physics, not only for physicists but also for chemists, biologists, engineers, computer scientists and even for philosophers as far as they are interested in natural philosophy and epistemology.

The properties and nature of water clusters studied with novel spectroscopic approaches are presented in this thesis. Following a general introduction on the chemistry of water and water clusters, detailed descriptions of the experiments and analyses are given. All the experimental results, including first size-selective spectra of large clusters consisting of 200 water molecules, are presented with corresponding analyses. Hitherto unidentified hydrogen bond network structures, dynamics, and reactivity of various water clusters have been characterized at the molecular level. The main targets of this book are physical chemists and chemical physicists who are interested in water chemistry or cluster chemistry.

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid -state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).

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.

The book is devoted to the modern theory and experimental manifestation of Polarization Bremsstrahlung (PB) which arises due to scattering of charged particles from various targets: atoms, nanostructures (including atomic clusters, nanoparticle in dielectric matrix, fullerens, graphene-like two-dimensional atomic structure) and in condensed matter (monocrystals, polycrystals, partially ordered crystals and amorphous matter) The present book addresses mainly researchers interested in the radiative processes during the interaction between fast particles and matter. It also will be useful for post-graduate students specializing in radiation physics and related fields.

Photochromism is the reversible phototransformation of a chemical species between two forms having different absorption spectra. During the phototransformation not only the absorption spectra but also various physicochemical properties change, such as the refractive index, dielectric constant, oxidation/reduction potential, and geometrical structure. The property changes can be applied to photonic equipment such as erasable memory media, photo-optical switch components, and display devices. This book compiles the accomplishments of the research project titled "New Frontiers in Photochromism" supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan. The project focused not only on the above-mentioned classical subjects in photochromism, such as color changes, optical memory, and optical switches, but also on fundamental physicochemical studies and unprecedented application fields that have not yet been explored in photochromism. The latter topics include light-driven mechanical motion, photocontrol of surface wettability, metal deposition on solid materials, photocontrol of chiral properties, ultrafast decoloration dyes, and femtosecond laser experiments, among others.

This thesis examines various aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrational modes and solvation. The computational work is carefully described and the results are compared to experimental data obtained using femtosecond spectroscopy and x-ray scattering. The level of agreement between theory and experiment is impressive and provides both a convincing validation of the method and significant new insights into the chemical dynamics and molecular determinants of the experimental data. Hence, the method presented in the thesis has the potential to become a very important contribution to the rapidly growing field of femtosecond x-ray science, a trend reflected in the several free-electron x-ray lasers (XFELs) currently being built around the world. Light-induced chemical processes are accompanied by molecular motion of electrons and nuclei on the femtosecond time scale. Uncovering these dynamics is central to our understanding of the chemical reaction on a fundamental level. Asmus O. Dohn has implemented a highly efficient QM/MM Direct Dynamics method for predicting the solvation dynamics of transition metal complexes in solution.

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.

This book highlights current approaches and future trends in the use of mass spectrometry to characterize protein therapies. As one of the most frequently utilized analytical techniques in pharmaceutical research and development, mass spectrometry has been widely used in the characterization of protein therapeutics due to its analytical sensitivity, selectivity, and specificity. This book begins with an overview of mass spectrometry techniques as related to the analysis of protein therapeutics, structural identification strategies, quantitative approaches, followed by studies involving characterization of process related protein drug impurities/degradants, metabolites, higher order structures of protein therapeutics. Both general practitioners in pharmaceutical research and specialists in analytical sciences will benefit from this book that details step-by-step approaches and new strategies to solve challenging problems related to protein therapeutics research and development.

This book presents an Ultrafast Low-Energy Electron Diffraction (ULEED) system that reveals ultrafast structural changes on the atomic scale. The achievable temporal resolution in the low-energy regime is improved by several orders of magnitude and has enabled the melting of a highly-sensitive, molecularly thin layer of a polymer crystal to be resolved for the first time. This new experimental approach permits time-resolved structural investigations of systems that were previously partially or totally inaccessible, including surfaces, interfaces and atomically thin films. It will be of fundamental importance for understanding the properties of nanomaterials so as to tailor their properties.

This book presents the latest developments in noncontact atomic force microscopy. It deals with the following outstanding functions and applications that have been obtained with atomic resolution after the publication of volume 2: (1) Pauli repulsive force imaging of molecular structure, (2) Applications of force spectroscopy and force mapping with atomic resolution, (3) Applications of tuning forks, (4) Applications of atomic/molecular manipulation, (5) Applications of magnetic exchange force microscopy, (6) Applications of atomic and molecular imaging in liquids, (7) Applications of combined AFM/STM with atomic resolution, and (8) New technologies in dynamic force microscopy. These results and technologies are now expanding the capacity of the NC-AFM with imaging functions on an atomic scale toward making them characterization and manipulation tools of individual atoms/molecules and nanostructures, with outstanding capability at the level of molecular, atomic, and subatomic resolution. Since the publication of vol. 2 of the book Noncontact Atomic Force Microscopy in 2009 the noncontact atomic force microscope, which can image even insulators with atomic resolution, has achieved remarkable progress. The NC-AFM is now becoming crucial for nanoscience and nanotechnology.

The 2nd International Multidisciplinary Microscopy and Microanalysis Congress & Exhibition (InterM 2014) was held on 16-19 October 2014 in Oludeniz, Fethiye/ Mugla, Turkey. The aim of the congress was to gather scientists from various branches and discuss the latest improvements in the field of microscopy. The focus of the congress has been widened in an "interdisciplinary" manner, so as to allow all scientists working on several related subjects to participate and present their work. These proceedings include 33 peer-reviewed technical papers, submitted by leading academic and research institutions from over 17 countries and representing some of the most cutting-edge research available. The papers were presented at the congress in the following sessions: * Applications of Microscopy in the Physical Sciences * Applications of Microscopy in the Biological Sciences

This volume presents, for the very first time, an exhaustive collection of those modern numerical methods specifically tailored for the analysis of Strongly Correlated Systems. Many novel materials, with functional properties emerging from macroscopic quantum behaviors at the frontier of modern research in physics, chemistry and material science, belong to this class of systems. Any technique is presented in great detail by its own inventor or by one of the world-wide recognized main contributors. The exposition has a clear pedagogical cut and fully reports on the most relevant case study where the specific technique showed to be very successful in describing and enlightening the puzzling physics of a particular strongly correlated system. The book is intended for advanced graduate students and post-docs in the field as textbook and/or main reference, but also for other researchers in the field who appreciate consulting a single, but comprehensive, source or wishes to get acquainted, in a as painless as possible way, with the working details of a specific technique.

This volume focuses on Time-Correlated Single Photon Counting (TCSPC), a powerful tool allowing luminescence lifetime measurements to be made with high temporal resolution, even on single molecules. Combining spectrum and lifetime provides a "fingerprint" for identifying such molecules in the presence of a background. Used together with confocal detection, this permits single-molecule spectroscopy and microscopy in addition to ensemble measurements, opening up an enormous range of hot life science applications such as fluorescence lifetime imaging (FLIM) and measurement of Foerster Resonant Energy Transfer (FRET) for the investigation of protein folding and interaction. Several technology-related chapters present both the basics and current state-of-the-art, in particular of TCSPC electronics, photon detectors and lasers. The remaining chapters cover a broad range of applications and methodologies for experiments and data analysis, including the life sciences, defect centers in diamonds, super-resolution microscopy, and optical tomography. The chapters detailing new options arising from the combination of classic TCSPC and fluorescence lifetime with methods based on intensity fluctuation represent a particularly unique highlight.

This book covers novel research results for process and techniques of materials characterization for a wide range of materials. The authors provide a comprehensive overview of the aspects of structural and chemical characterization of these materials. The articles contained in this book covers state of the art and experimental techniques commonly used in modern materials characterization. The book includes theoretical models and numerous illustrations of structural and chemical characterization properties.

These seven lectures are intended to serve as an introduction for beginning graduate students to the spectra of small molecules. The author succeeds in illustrating the concepts by using language and metaphors that capture and elegantly convey simple insights into dynamics that lie beyond archival molecular constants. The lectures can simultaneously be viewed as a collection of interlocking special topics that have fascinated the author and his students over the years. Though neither a textbook nor a scholarly monograph, the book provides an illuminating perspective that will benefit students and researchers alike.

In this book, the author theoretically studies two aspects of topological states. First, novel states arising from hybridizing surface states of topological insulators are theoretically introduced. As a remarkable example, the author shows the existence of gapless interface states at the interface between two different topological insulators, which belong to the same topological phase. While such interface states are usually gapped due to hybridization, the author proves that the interface states are in fact gapless when the two topological insulators have opposite chiralities. This is the first time that gapless topological novel interface states protected by mirror symmetry have been proposed. Second, the author studies the Weyl semimetal phase in thin topological insulators subjected to a magnetic field. This Weyl semimetal phase possesses edge states showing abnormal dispersion, which is not observed without mirror symmetry. The author explains that the edge states gain a finite velocity by a particular form of inversion symmetry breaking, which makes it possible to observe the phenomenon by means of electric conductivity.

This thesis addresses the development of a new force spectroscopy tool, correlation force spectroscopy (CFS) for the measurement of the properties of very small volumes of material (molecular to m3) at kHz-MHz frequency range. CFS measures the simultaneous thermal fluctuations of two closely-spaced atomic force microscopy (AFM) cantilevers. CFS then calculates the cross-correlation in the thermal fluctuations that gives the mechanical properties of the matter that spans the gap of the two cantilevers. The book also discusses development of CFS, its advantages over AFM, and its application in single molecule force spectroscopy and micro-rheology.

This thesis describes longitudinal nuclear relaxation measurements of solid 129Xe near 77 K with previously unattainable reproducibility, and demonstrates differences in relaxation, dependent upon the way in which the solid is condensed. These results are directly applicable to the generation and storage of large quantities of hyperpolarized 129Xe for various applications, such as lung magnetic resonance imaging (MRI). The thesis features a sophisticated theoretical approach to these data sets, including modifications to a well-established Raman-phonon scattering theory that may explain the larger scatter in and discrepancies with previous work.

Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/TeachingSE.

In this book, a modern unified theory of dispersion forces on atoms and bodies is presented which covers a broad range of different aspects and scenarios. Macroscopic quantum electrodynamics is applied within the context of dispersion forces. In contrast to the normal-mode quantum electrodynamics traditionally used to study dispersion forces, the new approach allows to consider realistic material properties including absorption and is flexible enough to be applied to a broad range of geometries. Thus general properties of dispersion forces like their non-additivity and the relation between microscopic and macroscopic dispersion forces are discussed. It is demonstrated how the general results can be used to obtain dispersion forces on atoms in the presence of bodies of various shapes and materials. In particular, nontrivial magnetic properties of the bodies, bodies of irregular shapes, the role of material absorption, and dynamical forces for excited atoms are discussed. This volume 2 deals especially with quantum electrodynamics, dispersion forces, Casimir forces, asymptotic power laws, quantum friction and universal scaling laws. The book gives both the specialist and those new to the field a thorough overview over recent results in the context of dispersion forces. It provides a toolbox for studying dispersion forces in various contexts.

The modern vision of the micromechanism of friction and wear is explored, from the examination of ideal and real crystal structure and adhesion properties to the dynamics of solid frictional interaction. The fundamental quantum-mechanical and relativity principles of particle interaction are considered as basis of friction micro-process examination. The changes in solid structure originated from the influence of different kinds of force fields are considered. The principal possibility of relativity effect manifestation by friction is explained. The critical state of friction - triboplasma - was studied. Structural peculiarities of triboplasma, the kinetics of its transformation during frictional interaction as well as the influence of plasma and postplasma processes on tribojunction friction characteristics and complex formation by friction were examined. The book addresses to tribology researchers.

MALDI-ToF Mass Spectrometry for Studying Noncovalent Complexes of Biomolecules, by Stefanie Madler, Elisabetta Boeri Erba, Renato Zenobi Application of MALDI-TOF-Mass Spectrometry to Proteome Analysis Using Stain-Free Gel Electrophoresis, by Iuliana Susnea, Bogdan Bernevic, Michael Wicke, Li Ma, Shuying Liu, Karl Schellander, Michael Przybylski MALDI Mass Spectrometry for Nucleic Acid Analysis, by Xiang Gao, Boon-Huan Tan, Richard J. Sugrue, Kai Tang Determination of Peptide and Protein Disulfide Linkages by MALDI Mass Spectrometry, by Hongmei Yang, Ning Liu, Shuying Liu MALDI In-Source Decay, from Sequencing to Imaging, by Delphine Debois, Nicolas Smargiasso, Kevin Demeure, Daiki Asakawa, Tyler A. Zimmerman, Loic Quinton, Edwin De Pauw Advances of MALDI-TOF MS in the Analysis of Traditional Chinese Medicines, by Minghua Lu, Zongwei Cai Chemical and Biochemical Applications of MALDI TOF-MS Based on Analyzing the Small Organic Compounds, by Haoyang Wang, Zhixiong Zhao, Yinlong Guo Bioinformatic Analysis of Data Generated from MALDI Mass Spectrometry for Biomarker Discovery, by Zengyou He, Robert Z. Qi, Weichuan Yu

The fundamental properties of deep luminescence centres in Si associated with transition metals such as Cu, Ag, Au, and Pt have been a focus of interest for decades, both as markers for these deleterious contaminants, and also in the quest for efficient Si-based light emission. This dissertation presents the results of ultra-high resolution photoluminescence studies of these centres in specially prepared, highly enriched 28-Si samples. The greatly improved spectral resolution due to this enrichment led to the discovery of isotopic fingerprints. These fingerprints have revealed that the detailed constituents of all of the centres previously studied had been identified incorrectly. They also revealed the existence of several different families of impurity complexes containing either four or five atoms chosen from Li, Cu, Ag, Au, and Pt. These centres' constituents have been determined, together with no-phonon transition energies, no-phonon isotope shifts, local vibrational mode energies, and the isotope shifts of the local vibrational mode energies. The data presented here for these centres should prove useful for the currently sought theoretical explanations of their formation, stability, and properties.