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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 ...
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 ...
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 ...
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 ...
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 ...
The quantum state-resolved reactivity S0 of SiH4 on Si(100)-2x1 has been measured for the first time for two vibrationally excited Si-H stretch local mode states (|2000> and |1100>) as well the ground state S0 as a function of translational energy En and s ...
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 ...
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 ...
The aim of this thesis has been to assess the potential of branched polymers as novel exfoliants for layered silicates and their application in polyurethanes. Three different types of –OH functional branched polymers have been studied: dendrimers, hyperbra ...
We derive an analytical expression for the size distribution of monoatomic wires in the framework of a one-dimensional lattice gas model at thermodynamic equilibrium. The theoretical results are compared with the size distribution of one-dimensional Ag wir ...