Search results for "Fuller"

Resonant Photoelectron Diffraction

2013

A layout of a resonant photoelectron diffraction, RESPED, experiment is described from the theoretical basis to the data acquisition and analysis procedures. The theory of the resonance between the directly emitted photoelectron of a selected valence band and the electron emitted by autoionization (Auger) of the same valence band is presented within a formal frame. The critical issue of the angular symmetry and distribution of the resonating electron is discussed in connection with the current computational protocols for photoelectron diffraction, PED, analysis. A few representative applications are presented, where RESPED is shown to overcome some limitations of conventional PED thanks to …

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]− and [Gd2@C80]−

2017

The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd2@C78]- (1) and [Gd2@C80]- (2), have been studied by theoretical methods. The systems can be considered as [Gd2]5+ dimers encapsulated in a fullerene cage with the fifteen unpaired electrons ferromagnetically coupled into an S = 15/2 high-spin configuration in the ground state. The microscopic mechanisms governing the Gd-Gd interactions leading to the ferromagnetic ground state are examined by a combination of density functional and ab initio calculations and the full energy spectrum of the ground and lowest excited states is constructed by means …

Testing the stationarity of interest rates using a SUR approach

1998

Abstract Using data on average yields to maturity of German bonds with different time to maturity it is shown that the time series contain a unit root if the standard augmented Dickey–Fuller test is applied separately to each series. To improve the power of the test we carried out a recently developed approach, estimating the regressions for each time to maturity jointly using a seemingly unrelated regressions approach.

Titelbild: Electron Transfer in a Supramolecular Associate of a Fullerene Fragment (Angew. Chem. 8/2014)

2014

Cover Picture: Electron Transfer in a Supramolecular Associate of a Fullerene Fragment (Angew. Chem. Int. Ed. 8/2014)

2014

Chironomus riparius exposure to fullerene-contaminated sediment results in oxidative stress and may impact life cycle parameters

2015

A key component of understanding the potential environmental risks of fullerenes (C60) is their potential effects on benthic invertebrates. Using the sediment dwelling invertebrate Chironomus riparius we explored the effects of acute (12 h and 24 h) and chronic (10 d, 15 d, and 28 d) exposures of sediment associated fullerenes. The aims of this study were to assess the impact of exposure to C60 in the sediment top layer ((0.025, 0.18 and 0.48) C60 mg/cm2) on larval growth, oxidative stress and emergence rates and to quantify larval body burdens in similarly exposed organisms. Oxidative stress localization was observed in the tissues next to the microvilli and exoskeleton through a method fo…

Weighting non-covalent forces in the molecular recognition of C60. Relevance of concave–convex complementarity

2008

The relative contributions of several weak intermolecular forces to the overall stability of the complexes formed between structurally related receptors and [60]fullerene are compared, revealing a discernible contribution from concave–convex complementarity. Viruela Martin, Pedro Manuel, Pedro.M.Viruela@uv.es ; Viruela Martin, Rafael, Rafael.Viruela@uv.es ; Orti Guillen, Enrique, Enrique.Orti@uv.es

Supported Fullerene C60-Ionic Liquid Hybryds as New Catalytic Materials

2015

Noble Gases as Magnetic Probes in Fullerene Chemistry

2016

Electron transfer in a supramolecular associate of a fullerene fragment

2014

Herein, we investigate the association of a fullerene fragment, hemifullerene C30H12, with an electron-donating bowl-shaped tetrathiafulvalene derivative (truxTTF). UV/Vis titrations and DFT calculations support formation of the supramolecular complex, for which an association constant of log Ka = 3.6±0.3 in CHCl3 at room temperature is calculated. Remarkably, electron transfer from truxTTF to C30H12 to form the fully charge-separated species takes place upon irradiation of the associate with light, constituting the first example in which a fullerene fragment mimics the electron-accepting behavior of fullerenes within a supramolecular complex.