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Volcano plots are frequently used as aids in the search for new heterogeneous and electrochemical catalysts. These tools successfully predict catalytic processes based solely on thermodynamic descriptions, which also capably describe many aspects of the ca ...
First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...
Metal-organic frameworks (MOFs) are versatile nanoporous materials that have gained significant interest as low heat capacity, high selectivity sorbents for CO2 capture applications. Large-scale atomistic simulations for identifying high-performance MOFs a ...
Meta stable embedded nano-sized -particles within a single grain extracted from an alloy having the nominal composition have been examined with X-ray diffraction. By applying the orientational and metric relationships that exist between the hexagonal unit ...
Non local addressing-the "remote control"- of molecular switches promises more efficient processing for information technology, where fast speed of switching is essential. The surface state of the (111) facets of noble metals, a confined two-dimensional el ...
We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibration ...
En 1951, la bibliothèque centrale de Lucerne a été construite par Otto Dreyer. L'architecte arrange, dans un espace vert d'un quartier d'îlots, des volumes différents. Cette composition par addition est faite avec un jeu précis des volumes, positionnés ave ...
The variability of cross-shore thermally driven exchange was examined using ensemble averages of observations from the Kilo Nalu Observatory on the south shore of Oahu Hawaii. The cross-shore vertical shear, top-bottom temperature difference, and cross-sho ...
Trans-lesion synthesis polymerases, like DNA Polymerase-eta (Pol-eta), are essential for cell survival. Pol-eta bypasses ultraviolet-induced DNA damages via a two-metal-ion mechanism that assures DNA strand elongation, with formation of the leaving group p ...
An amphiphilic fluorescent dye with a disulfonated BODIPY head group and a heptadecyl side chain is described. In buffered aqueous solution, the amphiphile can form aggregates with a critical micelle concentration of similar to 20 mu M. The aggregation of ...