Quantum dynamics of complex molecular systems.
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This Perspective presents a broad overview of the present status of theoretical capabilities for describing quantum dynamics in molecular systems with many degrees of freedom, e.g., chemical reactions in solution, clusters, solids, or biomolecular environments. (+info)
Materials by numbers: computations as tools of discovery.
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Current issues pertaining to theoretical simulations of materials, with a focus on systems of nanometer-scale dimensions, are discussed. The use of atomistic simulations as high-resolution numerical experiments, enabling and guiding formulation and testing of analytic theoretical descriptions, is demonstrated through studies of the generation and breakup of nanojets, which have led to the derivation of a stochastic hydrodynamic description. Subsequently, I illustrate the use of computations and simulations as tools of discovery, with examples that include the self-organized formation of nanowires, the surprising nanocatalytic activity of small aggregates of gold that, in the bulk form, is notorious for being chemically inert, and the emergence of rotating electron molecules in two-dimensional quantum dots. I conclude with a brief discussion of some key challenges in nanomaterials simulations. (+info)
Ab initio quantum chemistry: methodology and applications.
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This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller-Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly. (+info)
Physical limits and design principles for plant and fungal movements.
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The typical scales for plant and fungal movements vary over many orders of magnitude in time and length, but they are ultimately based on hydraulics and mechanics. We show that quantification of the length and time scales involved in plant and fungal motions leads to a natural classification, whose physical basis can be understood through an analysis of the mechanics of water transport through an elastic tissue. Our study also suggests a design principle for nonmuscular hydraulically actuated structures: Rapid actuation requires either small size or the enhancement of motion on large scales via elastic instabilities. (+info)
Shock wave interaction with laser-generated single bubbles.
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The interaction of a lithotripter shock wave (LSW) with laser-generated single vapor bubbles in water is investigated using high-speed photography and pressure measurement via a fiber-optic probe hydrophone. The interaction leads to nonspherical collapse of the bubble with secondary shock wave emission and microjet formation along the LSW propagation direction. The maximum pressure amplification is produced during the collapse phase of the bubble oscillation when the compressive pulse duration of the LSW matches with the forced collapse time of the bubble. (+info)
Trinity.
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Our bright young biologists should start thinking now about the ethical issues of what we can do and will be able to do in the future. (+info)
Quantum criticality in ferromagnetic single-electron transistors.
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Considerable evidence exists for the failure of the traditional theory of quantum critical points, pointing to the need to incorporate novel excitations. The destruction of Kondo entanglement and the concomitant critical Kondo effect may underlie these emergent excitations in heavy fermion metals (a prototype system for quantum criticality), but the effect remains poorly understood. Here, we show how ferromagnetic single-electron transistors can be used to study this effect. We theoretically demonstrate a gate-voltage-induced quantum phase transition. The critical Kondo effect is manifested in a fractional-power-law dependence of the conductance on temperature (T). The AC conductance and thermal noise spectrum have related power-law dependences on frequency (omega) and, in addition, show an omega/T scaling. Our results imply that the ferromagnetic nanostructure constitutes a realistic model system to elucidate magnetic quantum criticality that is central to the heavy fermions and other bulk materials with non-Fermi liquid behavior. (+info)
Car size or car mass: which has greater influence on fatality risk?
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OBJECTIVES: Proposed increases in corporate average fuel economy standards would probably lead to lighter cars. Well-established relationships between occupant risk and car mass predict consequent additional casualties. However, if size, not mass, is the causative factor in these relationships, then decreasing car mass need not increase risk. This study examines whether mass or size is the causative factor. METHODS: Data from the Fatal Accident Reporting System are used to explore relationships between car mass, car size (as represented by wheelbase), and driver fatality risk in two-car crashes. RESULTS: When cars of identical (or similar) wheelbase but different mass crash into each other, driver fatality risk depends strongly on mass; the relationship is quantitatively similar to that found in studies that ignore wheelbase. On the other hand, when cars of similar mass but different wheelbase crash into each other, the data reveal no dependence of driver fatality risk on wheelbase. CONCLUSIONS: Mass is the dominant causative factor in relationships between driver risk and car size in two-car crashes, with size, as such, playing at most a secondary role. Reducing car mass increases occupant risk. (+info)