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showing that bonding capabilities of silylene, germylene, and stannylene are considerably lower than those of methylene. The electronic states 7BI, corresponding to species with a formal u bond, lie above the 5BI states, and the SB,-7B, splitting diminishes regularly down the group. With the exception of MoCHz, the septets 7B1 are first-order stationary(More)
Substitution of leucine residues by 5,5,5-trifluoroleucine at the d-positions of the leucine zipper peptide GCN4-p1d increases the thermal stability of the coiled-coil structure. The midpoint thermal unfolding temperature of the fluorinated peptide is elevated by 13 degrees C at 30 microM peptide concentration. The modified peptide is more resistant to(More)
Decay of surface plasmons to hot carriers finds a wide variety of applications in energy conversion, photocatalysis and photodetection. However, a detailed theoretical description of plasmonic hot-carrier generation in real materials has remained incomplete. Here we report predictions for the prompt distributions of excited 'hot' electrons and holes(More)
With the massive consumption of fossil fuels and its detrimental impact on the environment, methods of generating clean power are urgent. Hydrogen is an ideal carrier for renewable energy; however, hydrogen generation is inefficient because of the lack of robust catalysts that are substantially cheaper than platinum. Therefore, robust and durable(More)
5679 means that the reaction is simple and does not involve a rearrangement. The energy of the benzyl ion, listed in Table 11, is reasonably well known from both recent PEPICO studies24 as well as from the measured ionization energy of the benzyl radical.2s Over the energy range in which the C7H7+ ion is observed, the reaction is already rapid. Thus, we(More)
We report a new United Atom Force Field denoted MSUA for molecular dynamics simulation of the uoro polymers: Polytetraauoroethylene PTFE, Polyvinylidene uoride PVDF, and Ethylene-tetraauoroethylene ETFE. The MSUA was obtained from combining quantum chemistry and experimental results. Using the MSUA and periodic boundary conditions, we carried out molecular(More)
We report an approach to large-scale atomistic simulations of chemical initiation processes in shocked energetic materials based on a parallel implementation of the ReaxFF reactive force field. Here we present results of Compressive Shear Reactive Dynamics (CSRD) simulations on compressed PETN and RDX single crystal, conventional high explosives. We show(More)
In order to predict phase transitions in ceramics and minerals from molecular dynamics (MD) simulations, we have developed a new strategy for force elds in which the charges are allowed to readjust instantaneously to the atomic conngurations. These charges are calculated using the charge equilibration (QEq) method. In addition to electrostatics, a two-body(More)
In order to interpret recent experimental studies of the dependence of conductance of ds-DNA as the DNA is pulled from the 3'end1-3'end2 ends, which find a sharp conductance jump for a very short (4.5%) stretching length, we carried out multiscale modeling to predict the conductance of dsDNA as it is mechanically stretched to promote various structural(More)