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The isolation and characterisation of natural products remains a challenge in chemistry owing to nature's magnificent diversity. Natural products or natural product derivatives have always been used in traditional medicine to treat a variety of diseases. T ...
We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal e ...
The applications of Computational Fluid Dynamics, CFD, to hydraulic machines life require the ability to handle turbulent flows and to take into account the effects of turbulence on the mean flow. Nowadays, Direct Numerical Simulation, DNS, is still not a ...
International Association For Hydraulic Research2010
This thesis presents three steps toward a more precise modeling of climate policies using hybrid models. Specific hybrid models have been devised and used to analyze different post-Kyoto Swiss climate policies. Chapter 1 presents a rather simple hybrid mod ...
We present a hybrid experimental and theoretical study on the oscillatory behavior exhibited by multiple thin sheets under aerodynamic loading. Our clapping book consists of a stack of paper, clamped at the downstream end and placed in a wind tunnel with s ...
The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicyl ...
Motivated by the recent report of broken time-reversal symmetry and zero momentum magnetic scattering in underdoped cuprates, we investigate under which circumstances orbital currents circulating inside a unit cell might be stabilized in extended Hubbard m ...
This tutorial paper is concerned with the identification of hybrid models, i.e. dynamical models whose behavior is determined by interacting continuous and discrete dynamics. Methods specifically aimed at the identification of models with a hybrid structur ...
Yeast one-hybrid (Y1H) assays provide a gene-centered method for the identification of interactions between gene promoters and regulatory transcription factors (TFs). To date, Y1H assays have involved library screens that are relatively expensive and labor ...
We address the issue of the low electrical conductivity observed in carbon nanotube networks using first-principles calculations of the structure, stability, and ballistic transport of different nanotube junctions. We first study covalent linkers, using th ...