Search results for "ddc:54"
showing 10 items of 218 documents
Phase Stability of Lanthanum Orthovanadate at High Pressure
2016
The journal of physical chemistry / C 120(25), 13749 - 13762(2016). doi:10.1021/acs.jpcc.6b04782
Cooperative phenomena and light-induced bistability in iron(II) spin-crossover compounds
1999
In iron(II) spin-crossover compounds, the transition from the 1A1 low-spin state at low temperatures to the 5T2 high-spin state at elevated temperatures is accompanied by a large increase in metal-ligand bond lengths. The resulting elastic interactions may be pictured as an internal pressure which is proportional to the concentration of the low-spin species. Because pressure stabilises the low-spin state relative to the high-spin state this results in a positive feedback. Thermal transition curves in neat iron(II) spin-crossover compounds are thus invariable much steeper than in diluted mixed crystals, and the high-spin→low-spin relaxation following the light-induced population of the high-…
NMR enantiodifferentiation of triphenylphosphonium salts by chiral hexacoordinated phosphate anions
2003
BINPHAT anion—rather than TRISPHAT—is an efficient NMR chiral shift reagent for triphenylphosphonium salts containing stereogenic centers on the aliphatic side-chain. BINPHAT—rather than TRISPHAT—anion is an efficient NMR (1H and 31P) chiral shift reagent for chiral triphenylphosphonium salts.
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization
2003
In the present paper we report the results of a multiconigurational computational study on potential- energy curves of azobenzene along the NN twisting to clarify the role of this coordinate in the decay of the S2(pp*) and S1(np*) states. We have found that there is a singlet state, S3 at the trans geometry, on the basis of the doubly excited coniguration n 2 p* 2 , that has a deep minimum at about 90 of twisting, where it is the lowest excited singlet state. The existence of this state provides an explanation for the short lifetime of S2(pp*) and for the wavelength-dependence of azobenzene photochem- istry. We have characterized the S1(np*) state by calcu- lating its vibrational frequencie…
Measurement of the atmospheric muon flux with a 4 GeV threshold in the ANTARES neutrino telescope
2010
A new method for the measurement of the muon flux in the deep-sea ANTARES neutrino telescope and its dependence on the depth is presented. The method is based on the observation of coincidence signals in adjacent storeys of the detector. This yields an energy threshold of about 4 GeV. The main sources of optical background are the decay of 40K and the bioluminescence in the sea water. The 40K background is used to calibrate the efficiency of the photo-multiplier tubes.
Upper limit on the cosmic-ray photon flux above 1019 eV using the surface detector of the Pierre Auger Observatory
2008
A method is developed to search for air showers initiated by photons using data recorded by the surface detector of the Auger Observatory. The approach is based on observables sensitive to the longitudinal shower development, the signal risetime and the curvature of the shower front. Applying this method to the data, upper limits on the flux of photons of 3.8 x 10-3, 2.5 x 10-3; and 2.2 x 10-3 km-2 sr-1 yr-1 above 1019 eV, 2 x 1019 eV; and 4 x 1019 eV are derived, with corresponding limits on the fraction of photons being 2.0%, 5.1%, and 31% (all limits at 95% c.l.). These photon limits disfavor certain exotic models of sources of cosmic rays. The results also show that the approach adopted…
The design and performance of IceCube DeepCore
2011
The IceCube neutrino observatory in operation at the South Pole, Antarctica, comprises three distinct components: a large buried array for ultrahigh energy neutrino detection, a surface air shower array, and a new buried component called DeepCore. DeepCore was designed to lower the IceCube neutrino energy threshold by over an order of magnitude, to energies as low as about 10 GeV. DeepCore is situated primarily 2100 m below the surface of the icecap at the South Pole, at the bottom center of the existing IceCube array, and began taking physics data in May 2010. Its location takes advantage of the exceptionally clear ice at those depths and allows it to use the surrounding IceCube detector a…
The Monte Carlo simulation of the Borexino detector
2017
We describe the Monte Carlo (MC) simulation package of the Borexino detector and discuss the agreement of its output with data. The Borexino MC 'ab initio' simulates the energy loss of particles in all detector components and generates the resulting scintillation photons and their propagation within the liquid scintillator volume. The simulation accounts for absorption, reemission, and scattering of the optical photons and tracks them until they either are absorbed or reach the photocathode of one of the photomultiplier tubes. Photon detection is followed by a comprehensive simulation of the readout electronics response. The algorithm proceeds with a detailed simulation of the electronics c…
Taming conformational heterogeneity in and with vibrational circular dichroism spectroscopy
2019
Chemical science 10, 7680 -7689 (2019). doi:10.1039/C9SC02866H
Local properties of quantum chemical systems: the LoProp approach.
2004
A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of t…