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We consider an elastic chain at thermodynamic equilibrium with a heat bath, and derive an approximation to the probability density function, or pdf, governing the relative location and orientation of the two ends of the chain. Our motivation is to exploit ...
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...
The main objective of this thesis is the accuracy improvement of parallel robots. Accuracy can be improved either by precise manufacturing and assembly or by calibration of each individual robot using a kinematic model which takes geometric deviations into ...
In this work, I present the results of my studies on the state-resolved reactivity of silane (SiH4) on the Si(100)-(2x1) surface. The results demonstrate a co-existence of both a direct and a precursor mediated mechanisms for the dissociative chemisorption ...
Resting-state functional connectivity studies with fMRI showed that the brain is intrinsically organized into large-scale functional networks for which the hemodynamic signature is stable for about 10 s. Spatial analyses of the topography of the spontaneou ...
A method is described to extract a complete set of sequence-dependent material parameters for rigid base and basepair models of DNA in solution from atomistic molecular dynamics simulations. The method is properly consistent with equilibrium statistical me ...
In this paper, quadratic term structure models (QTSMs) are analyzed and characterized in a general Markovian setting. The primary motivation for this work is to find a useful extension of the traditional QTSM, which is based on an Ornstein{Uhlenbeck (OU) s ...
Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...
Model-based mono-planar and bi-planar 3D fluoroscopy methods can quantify intact joints kinematics with performance/cost trade-off. The aim of this study was to compare the performances of mono- and bi-planar setups to a marker-based gold-standard, during ...
Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that these methods ca ...
