Uncertainty estimation for molecular dynamics and sampling
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This paper applies nonequilibrium thermodynamics in the linear regime to describe spin diffusion and magnetoresistance effects and to examine the effect of spin mixing on transport through collinear magnetic layers. To demonstrate the method, it treats ana ...
Institute of Electrical and Electronics Engineers2008
With the purpose of assessing the reactivity of chloride ions dissolved in ionic liquids (ILs), a relative scale for the solvation of chloride is given for a series of ILs based on the bis(trifluoromethane)sulfonimide ([Tf2N]) anion and differen ...
Mycobacterium tuberculosis (Mtb) cytochrome P450 gene CYP121 is shown to be essential for viability of the bacterium in vitro by gene knock-out with complementation. Production of CYP121 protein in Mtb cells is demonstrated. Minimum inhibitory concentratio ...
The fundamental aspects of classical thermodynamics are presented in a simple compact way. The equations derived are illustrated by numerous (111) examples, often direct application of the relations just obtained. The (four) laws of thermodynamics are pres ...
While in the paralectric phase of ferroelectrics, and in centrosymmetric materials in general, the dielectric tunability is symmetrical for positive and negative electric bias fields, in noncentrosymmetric materials this is not the case. By using the therm ...
When a mixed self-assembled monolayer forms on the curved surface of a gold nanoparticle two opposed point defects must form for topological reasons. Here we present a thermodynamic study proving that these defects are more reactive than other sites on the ...
Cities are complex dynamic entities. From a thermodynamic perspective, they represent open systems, constantly importing and exporting energy and matter across their boundaries; the output invariably being less ordered due to irreversible internal processe ...
The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in e ...
Reliability of SOFC stacks is a complex and key issue. This paper presents a simulation study including some degradation processes, namely, interconnect degradation and the anode reoxidation potential. Quantification for these phenomena has been included i ...
Abstract: The connection of lipophilic gallic acid derivatives at the 5,5¢- or 6,6¢-positions of the rigid 2,6-bis(1-ethyl-benzimidazol-2-yl)pyridine core provides two pro-mesogenic tridentate ligands L10 and L12, whose molecular shapes, anisometries, and ...
