The adsorption of CO on the rutile TiO(2)(110) surface was investigated using He atom scattering (HAS), high resolution electron energy loss spectroscopy (HREELS), thermal desorption spectroscopy (TDS), and different types of ab initio electronic structure calculations. The experimental and theoretical results allow to put forward a consistent picture for this rather complicated adsorbate syste...

Vibrational potentials for hydrogen isotopes in PdH and Pd4H are determined from first-principles total-energy calculations. The strong anharmonicity of the potential for H around octahedral sites must be taken into account beyond perturbation theory. For PdH good quantitative agreement of our calculated vibration energies with inelastic-neutron-scattering (INS) results is achieved, allowing a ...

We have performed a detailed study of dilepton production from pp collisions including the subthreshold ρ production via baryonic resonances (N(1520), N(1700)) in addition to the conventional dilepton sources as π0, η, ω and ∆ Dalitz decays and direct decays of vector mesons (ρ, ω). The role of baryonic resonances in ρ production from nucleon-nucleon collisions is studied in comparison to the D...

We present an X-ray-optical cross-correlator for the soft ([Formula: see text]) up to the hard X-ray regime based on a molybdenum-silicon superlattice. The cross-correlation is done by probing intensity and position changes of superlattice Bragg peaks caused by photoexcitation of coherent phonons. This approach is applicable for a wide range of X-ray photon energies as well as for a broad range...

India : Its Prevalence, Causation and Ijr?ve;ntion. By Arthur Lankester, m.d. (Lond.). .Messrs. Butterworth & Co. Dr. Lanki^stijr's book represents the results of a large amount of laborious and systematic research. It is so full of interesting and useful information that it is difficult to summarise it. The book is divided into the three parts mentioned in the title; it is tke outcome of two y...

Elastic and quasi-elastic light scattering studies were performed on aqueous solutions of poly(Val-Pro-Gly-Gly), a representative synthetic bioelastomer that differs from the previously studied poly(Val-Pro-Gly-Val-Gly) by the deletion of the hydrophobic Val in position four. When the spinodal line was approached from the region of thermodynamic stability, the intensity of light scattered by fl...

Reliable prediction of system status is a highly demanded functionality of smart energy systems, which can enable users or human operators to react quickly to potential future system changes. By adopting the multi-timescale nexting method, we develop an architecture of human-in-theloop energy control system, which is capable of casting shortterm predictive information about the specific smart e...

Early theoretical work emphasized the gross trend of the total correlation energy of neutral atoms with atomic number Z . This was later improved quantitatively, by focusing on the number of pairings between antiparallel-spin electrons in the same main shell (i.e., K, L, M . . . shells). Here, this viewpoint is pressed, and correlation energies associated with s–s, s–p and p–p pairings are extr...

The exciton scattering (ES) approach is an efficient tool to calculate the excited states electronic structure in large branched polymeric molecules. Using the previously extracted parameters, we apply the ES approach to a number of phenylacetylene-based test molecules. Comparison of ES predictions with direct quantum chemistry results for the excitation energies shows an agreement within sever...

The diffusion of longer n-alkanes (n-C8-n-C16) in silicalite was studied using molecular dynamics (MD) simulations at a temperature range of 300-400 K, with loadings appropriate for direct comparison with previously carried out quasielastic neutron scattering (QENS) studies. The calculated diffusion coefficients were in close agreement with experimental values, significantly closer than those c...