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Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...
The adsorption of benzoic acid and its OH-substituted derivatives, namely, salicylic acid (SA) and parasalicylic acid on various NaCl surfaces has been investigated by density-functional theory with hybrid exchange-correlation functional. The ideal NaCl (1 ...
We carried out ac magnetic susceptibility measurements and muon spin relaxation spectroscopy on the cubic double perovskite Ba2YMoO6, down to 50 mK. Below similar to 1 K the muon relaxation is typical of a magnetic insulator with a spin-liquid type ground ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2013
We review the structural and hyperfine properties of Si dangling bond defects occurring in amorphous SiO2 and at various Si-SiO2 interfaces. These defects have in common a singly occupied orbital on a, trivalent Si Centre. We first briefly summarize the mo ...
We employ a far-field analysis of the angular emission pattern to experimentally assess the symmetry of localized modes in coupled photonic-crystal cavities. We demonstrate that the spatial distribution of localized modes in photonic-crystal nanocavities m ...
The invention provides a device for dispensing accurately-controlled small quantities of at least one liquid, comprising a liquid supply (L); a gas supply (G), arranged to selectively supply a gas pressure; and a capillary duct (20) adapted to be filled wi ...
In this work we analyze and combine evidences from different classifiers for phoneme recognition using information from the confusion matrices. Speech signals are processed to extract the Perceptual Linear Prediction (PLP) and Multi-RASTA (MRASTA) features ...
The objective of the present work is to make efficient parallelization of evolutionary algorithms (EA) easier in order to solve large instances of difficult combinatorial optimization problems within an acceptable amount of time, on parallel computer archi ...
We report a first-principle study of the E(1) defect in alpha-quartz and of the analogous E'(gamma) defect in amorphous SiO2. Our calculation supports the attribution of both these defects to a positively charged oxygen vacancy. The ground-state configurat ...
Very recently, highly efficient biomimetic models of the mononuclear copper enzyme galactose oxidase were synthesized which are able to reproduce the structural, spectroscopic, and functional properties of the native system exceptionally well. We have char ...