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(American Institute of Physics, 2012-01-24)Classical equilibrium molecular dynamics(MD) simulations have been performed to investigate dynamical properties of cage radial breathing modes and intra- and inter-cage hydrogen migration in both pure hydrogen and mixed ...
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(RSC publications, 2011-10-03)Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the dynamical and energetic properties in hydrogen and mixed hydrogen-tetrahydrofuran sII hydrates at 30 and 200K and 0.05 kbar, ...
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(American Institute of Physics, 2012-01-23)Extensive equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, ...
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(Elsevier, 2011-10)The Stromelysin-1 catalytic domain83-247 (SCD) is stable for at least 16 hours at pHs 6.0-8.4. At pHs 5.0 and 9.0 there is exponential irreversible denaturation with half lives of 38 and 68 min respectively. At pHs 4.5 ...
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(2012-05-29)The widespread application of innovative cementitious combinations in concrete raises the need for more comprehensive investigation of the resulting concrete properties. Early age behaviour is a major factor to be ...
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(American Chemical Society, 2007-12-04)4-Dimethylaminopyridine (DMAP)-stabilized palladium nanoparticles with a mean diameter of 3.4 +/- 0.5 mn are prepared from the aqueous phase reduction of Na2PdCl4 using NaBH4 in the presence of DMAP. TEM and UV-vis ...
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(Elsevier, 2003-04)A method is described for determining both the rate of heat generation and the time-dependent thermal properties of concrete so that the temperature development in a concrete section can be modelled. The method uses measured ...
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(Elsevier, 2009-08)The peptide-derived glyoxal inhibitor Z-Ala-Ala-Phe-glyoxal has been shown to be ~10 fold more effective as an inhibitor of subtilisin than Z-Ala-Pro-Phe-glyoxal. Signals at 107.2 p.p.m. and 200.5 p.p.m. are observed for ...
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(Wiley-Blackwell, 2012-08-07)Two bimetallic cryptates (containing Cu and Co), which have previously been shown to react with and activate atmospheric CO2, have been tethered to modified mesoporous SiO2 and their activities in promoting the CO2 + H2 ...
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(RSC Publishing, 2010)The expansion of the concept of N-heterocyclic carbenes as ligands for transition metals to mesoionic ligand systems has led to the discovery of a wide range of non-classical carbene-type ligands. These non-classical ...