High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections
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Modeling work in neuroscience can be classified using two different criteria. The first one is the complexity of the model, ranging from simplified conceptual models that are amenable to mathematical analysis to detailed models that require simulations in ...
Molecular dynamics simulations based on an empirical force field have been carried out to investigate the properties of a zwitter-ionic phospholipid (POPC) bilayer in contact with a water solution of [bmim][Cl], [bmim][PF6] and [bmim][Tf2N] at concentratio ...
In the frame of the SPS upgrade an accurate impedance model is needed in order to predict the instability threshold and if necessary to start a campaign of impedance reduction. Analytical models, 3-D simulations and bench measurements are used to estimate ...
Shape Optimization problems governed by partial differential equations result from many applications in computational fluid dynamics; they involve the repetitive evaluation of outputs expressed as functionals of the field variables and usually imply big co ...
We present ultrafast x-ray diffraction (UXRD) experiments on different photoexcited oxide superlattices. All data are successfully simulated by dynamical x-ray diffraction calculations based on a microscopic model, that accounts for the linear response of ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2012
Recently, a 3.65 angstrom resolution structure of the transporter, NorM from the multidrug and toxic compound extrusion family has been determined in the outward-facing conformation. This antiporter uses electrochemical gradients to drive substrate export ...
Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO2 uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO2 ...
Interest in plasmonic nanostructures has recently multiplied due to their extraordinary optical properties. When resonantly excited, these tiny metallic systems exhibit a strong and localized optical field enhancement. Applications exploiting this effect e ...
The recently developed traffic signal control strategy known as traffic-responsive urban control (TUC) requires availability of a fixed signal plan that is sufficiently efficient under undersaturated traffic conditions. To drop this requirement, the well-k ...
Minimal state representations are parsimonious models having no redundant states. For homogeneous reaction systems with S species, R independent reactions, p independent inlet streams and one outlet stream, a nonlinear transformation of the numbers of mole ...
