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In der vorliegenden Arbeit wird die Anregungs/Abfrage-Photoelektronenspektroskopie auf die Untersuchung elektronischer Dynamik in massenselektierten Molekülionen unter Hochvakuum-Bedingungen angewendet, wodurch die Beobachtung intramolekularer elektronischer Relaxation unter Ausschluss jeglicher Wechselwirkung der untersuchten Teilchen zur umgebenden Matrix möglich ist.

Dianion --- Dynamik --- Gasphase --- Zeitauflösung --- Photoelektronenspektroskopie --- Phthalocyanin --- Fulleren --- Ab-initio-Rechnung

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The emission of dibenzofurans and dioxins from industrial processes is a major environmental concern. Focussing on dibenzofuran, this study tend to improve our understanding of the general oxidation chemistry and to provide a mechanism suitable for future modelling studies.Based on quantum chemical methods, energies, chemical structures and reactions are calculated numerically. Not only stable molecules and radicals, but also transition states are reported in this work.

ab initio --- Transition state theory --- Thermochemistry --- DFT --- Dioxin --- Dibenzofuran --- Groupe additivity --- Kinetics --- QRRK --- Isodesmic reactions

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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

ab initio --- n/a --- magnetic Lennard–Jones --- superconductivity --- global optimisation --- electrical engineering --- first-principles --- semiconductors --- refractory metals --- genetic algorithm --- DFT --- crystal structure prediction --- electronic structure --- indium arsenide --- van der Waals corrections --- charged defects --- Ir-based intermetallics --- point defects --- electronic properties --- learning algorithms --- half-Heusler alloy --- molecular crystals --- chlorine --- optical properties --- ab initio calculations --- magnetic properties --- structure prediction --- thermoelectricity --- high-pressure --- density functional theory --- magnetic materials --- structural fingerprint --- crystal structure --- semihard materials --- silver --- formation energy --- Heusler alloy --- battery materials --- elastic properties --- magnetic Lennard-Jones

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This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

Research & information: general --- BTF --- TATB --- CL-20 --- cocrystal --- energetic materials --- shock sensitivity --- large-scale ab initio molecular dynamics simulations --- AlN --- low-dimensional material --- atomic cluster --- electronic structure --- HSE06 hybrid functional --- CsPbBr3 --- CsPb2Br5 --- solvent polarity --- CTAB --- phase transition --- high-entropy alloys --- generalized stacking fault energy --- first-principles --- interfacial energy --- surface energy --- nanoparticles --- gold --- ab initio --- molecular mechanics --- fcc Ni --- tilt Σ5(210) grain boundary --- vacancy --- Si and Al impurity --- grain boundary energy --- segregation energy --- defects binding energies --- magnetism --- ferroelectricity --- SnTe --- nanoribbon --- nanoflakes --- critical size --- density-functional theory --- thermodynamics --- silver --- decahedron --- excess energy --- ab initio calculations --- dye-sensitized solar cells --- azobenzene --- density functional theory --- topological insulators --- magnetic doping --- defects --- environment and health --- first-principles physics --- DFT --- hazardous gas --- BTF --- TATB --- CL-20 --- cocrystal --- energetic materials --- shock sensitivity --- large-scale ab initio molecular dynamics simulations --- AlN --- low-dimensional material --- atomic cluster --- electronic structure --- HSE06 hybrid functional --- CsPbBr3 --- CsPb2Br5 --- solvent polarity --- CTAB --- phase transition --- high-entropy alloys --- generalized stacking fault energy --- first-principles --- interfacial energy --- surface energy --- nanoparticles --- gold --- ab initio --- molecular mechanics --- fcc Ni --- tilt Σ5(210) grain boundary --- vacancy --- Si and Al impurity --- grain boundary energy --- segregation energy --- defects binding energies --- magnetism --- ferroelectricity --- SnTe --- nanoribbon --- nanoflakes --- critical size --- density-functional theory --- thermodynamics --- silver --- decahedron --- excess energy --- ab initio calculations --- dye-sensitized solar cells --- azobenzene --- density functional theory --- topological insulators --- magnetic doping --- defects --- environment and health --- first-principles physics --- DFT --- hazardous gas

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This Special Issue gathers research from different branches of science and engineering disciplines working on experiments and modelling of nanocomposites into one volume. The Guest Editor welcomes papers dedicated to experimental, computational, and theoretical aspects dealing with many important state-of-the-art technologies and methodologies regarding the synthesis, fabrication, characterization, properties, design, and applications, and both finite element analysis and molecular dynamic simulations, of nanocomposite materials and structures. Full papers covering novel topics, extending the frontiers of the science and technology of nanoreinforced composites are encouraged. Reviews covering topics of major interest will be also considered.

ab initio --- critical yield strength --- carbon nanotube --- impact buckling --- elasticity --- molecular dynamics simulation --- magnetism --- coarse-grained model --- 3D fiber-metal laminates --- mechanical property --- interface --- nanocomposites --- interface force fields --- YN --- graphene/Fe composite --- cohesive element --- stability --- ScN --- delamination propagation --- interfaces --- graphene nanoplatelets --- nanoindentation --- pressure --- molecular dynamics --- piezoelectric property --- temperature effect --- Fe-Al --- hardness --- equivalent fiber --- disorder --- Fe3Al --- elastic modulus --- delamination buckling --- CNT agglomeration --- CNTs/epoxy nanocomposites --- boron nitride honeycomb