Theoretical spectroscopy is a powerful tool to describe and predict optical properties of materials. While nowadays routinely performed, first-principles calculations only provide bulk dielectric tensors in Cartesian coordinates. These outputs are hardly comparable with experimental data, which are typically given by macroscopic quantities, crucially depending on the laboratory setup. Even more...

Submitted for the MAR14 Meeting of The American Physical Society Microscopic magnetic modeling for the spin-12 kagome compound [NH4]2[C7H14N][V7O6F18] 1 OLEG JANSON, ALEXANDER A. TSIRLIN, National Institute of Chemical Physics and Biophysics, Tallinn, Estonia, IOANNIS ROUSOCHATZAKIS, Institute for Theoretical Solid State Physics, IFW Dresden, Germany, HELGE ROSNER, Max Planck Institute for Chem...

surfactant molecules are used as interesting tools to study the structure, function and stability of proteins. protonation states of amino acids may be changed in the presence of surfactants. in this work, using experimental observations and molecular dynamic simulation, the effects of sodium dodecyl sulfate on the acid dissociation constants of tryptophan was examined. the acid–base equilibriu...

This paper reviews and compares car-following and lanechanging logics embedded in some microscopic traffic simulation models, and comments are made on the existing techniques of traffic simulation. Future directions of traffic simulation are identified in three aspects: vehicle modeling, driver modeling, and vehicle movement modeling. To illustrate these ideas, a conceptual model, 2DSIM, is pro...