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This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

Chemistry. --- Chemistry, Physical organic. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Physical sciences --- Chemistry, Physical and theoretical. --- Physical chemistry. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry

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This book describes the luminescence mechanism of polynuclear lanthanide complexes, focusing on energy transfer processes using a combination of experimental and theoretical approaches. Lanthanide complexes show intense luminescence from the lanthanide ion through sensitization by the organic ligands. The high chromaticity of the emission and the long lifetimes of the complexes are particularly attractive for applications such as organic light-emitting diodes and bioprobes. Polynuclear lanthanide complexes (coordination polymers and clusters) have attracted considerable interest for functionalization by energy transfer between lanthanide ions. At the same time, such extra processes complicate the luminescence mechanism, hindering the rational design of functional polynuclear lanthanide complexes. Firstly, the book explains the principle of the theoretical methods, and then describes the concentration-quenching mechanism in coordination polymers. It also examines the effect of intrinsic spin–orbit coupling arising from lanthanide ions on the ligand-to-lanthanide energy transfer efficiency and the mechanism of back energy transfer (the opposite of sensitizing energy transfer) in lanthanide clusters. This sets the stage for the final topic: the suppression of back energy transfer by energy transfer between lanthanide ions in lanthanide clusters, which is of critical importance, showing that the lanthanide clusters can be considered a new generation of functional and efficient luminescent material and could also provide a breakthrough in lanthanide photophysics.

Rare earth metals. --- Chemistry, Organic. --- Chemistry. --- Chemistry, inorganic. --- Polymers. --- Chemistry, Physical organic. --- Organometallic Chemistry. --- Theoretical and Computational Chemistry. --- Inorganic Chemistry. --- Polymer Sciences. --- Physical Chemistry. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Polymere --- Polymeride --- Polymers and polymerization --- Macromolecules --- Inorganic chemistry --- Chemistry --- Inorganic compounds --- Physical sciences --- Organic chemistry

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This book presents the latest research on fundamental aspects of acoustic bubbles, and in particular on various complementary ways to characterize them. It starts with the dynamics of a single bubble under ultrasound, and then addresses few-bubble systems and the formation and development of bubble structures, before briefly reviewing work on isolated bubbles in standing acoustic waves (bubble traps) and multibubble systems where translation and interaction of bubbles play a major role. Further, it explores the interaction of bubbles with objects, and highlights non-spherical bubble dynamics and the respective collapse geometries. It also discusses the important link between bubble dynamics and energy focusing in the bubble, leading to sonochemistry and sonoluminescence. The second chapter focuses on the emission of light by cavitation bubbles at collapse (sonoluminescence) and on the information that can be gained by sonoluminescence (SL) spectroscopy, e.g. the conditions reached inside the bubbles or the nature of the excited species formed. This chapter also includes a section on the use of SL intensity measurement under pulsed ultrasound as an indirect way to estimate bubble size and size distribution. Lastly, since one very important feature of cavitation systems is their sonochemical activity, the final chapter presents chemical characterizations, the care that should be taken in using them, and the possible visualization of chemical activity. It also explores the links between bubble dynamics, SL spectroscopy and sonochemical activity. This book provides a fundamental basis for other books in the Molecular Science: Ultrasound and Sonochemistry series that are more focused on applied aspects of sonochemistry. A basic knowledge of the characterization of cavitation bubbles is indispensable for the optimization of sonochemical processes, and as such the book is useful for specialists (researchers, engineers, PhD students etc.) working in the wide area of ultrasonic processing.

Spectroscopy. --- Acoustics. --- Chemistry, Physical organic. --- Spectroscopy/Spectrometry. --- Physical Chemistry. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Qualitative --- Spectrometry --- Physical chemistry. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry --- Analytical chemistry

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Christina Maria Tonauer finds novel evidence for the first-order nature of the transition between high-density amorphous ice (HDA) and low-density amorphous ice (LDA), supporting water’s liquid-liquid transition scenarios. Pressure-dependent crystallisation experiments of differently prepared expanded high-density amorphous ice samples (eHDA) and subsequent powder x-ray diffraction experiments disclose nucleation of LDA domains in bulk HDA, a typical feature of a first-order transition. The comparison of pressure-dependent crystallisation temperatures of eHDA samples with LDA nuclei and bulk LDA allows the estimation of the Laplace pressure and the size of a LDA nucleus. Contents Water’s Polyamorphism High-Pressure in situ Volumetry and Powder X-Ray Diffraction Studies of Amorphous Ices Nucleation of Glassy Nuclei in High-Density Amorphous Ice Phase Transitions in Nanosized Amorphous Nuclei Target Groups University lecturers, students, and researchers (experimentalists and theoreticians) working in the field of water science, focusing on anomalies of cold and supercooled water Material scientists and engineers in the field of amorphous systems The Author Christina Maria Tonauer is currently a doctoral candidate at the Institute of Physical Chemistry at the University of Innsbruck, Austria. The focus of her scientific interests is on the physico-chemical characteristics and the reactivity of crystalline and amorphous water ices.

Water. --- Amorphous substances. --- Hydrology --- Chemistry, Physical organic. --- Chemistry, inorganic. --- Materials. --- Physical Chemistry. --- Inorganic Chemistry. --- Structural Materials. --- Engineering --- Engineering materials --- Industrial materials --- Engineering design --- Manufacturing processes --- Inorganic chemistry --- Chemistry --- Inorganic compounds --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Materials --- Physical chemistry. --- Inorganic chemistry. --- Structural materials. --- Architectural materials --- Architecture --- Building --- Building supplies --- Buildings --- Construction materials --- Structural materials --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry

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This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.

Molecular dynamics. --- Chemistry. --- Chemistry, Physical organic. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Atoms and Molecules in Strong Fields, Laser Matter Interaction. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Physical sciences --- Chemistry, Physical and theoretical. --- Physical chemistry. --- Atoms. --- Physics. --- Natural philosophy --- Philosophy, Natural --- Dynamics --- Matter --- Stereochemistry --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry --- Constitution