Search results for " density"

Physical interaction between tip and molecules in scanning force microscopy imaging of adsorbed C60 and fullerene tubules

1994

After the discovery of C60, a large family of fullerene molecules was also identified. Among them, elongated fullerenes are formed by the tubular assembly of carbon atoms. The van der Waals bonds between fullerene molecules are due to the correlations between fluctuating charge densities inside the molecules. The interaction is then dominated by collective excitations which are sensitive to the shape of the molecules. Therefore, van der Waals attraction is expected to be modified when considering successively spherical C60, C70 and more elongated fullerenes (tubules). This paper presents self‐consistent computations of the van der Waals interaction between a (111) diamond probe tip and vari…

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

2017

We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.

Functional Data Analysis in NTCP Modeling: A New Method to Explore the Radiation Dose-Volume Effects

2014

Purpose/Objective(s) To describe a novel method to explore radiation dose-volume effects. Functional data analysis is used to investigate the information contained in differential dose-volume histograms. The method is applied to the normal tissue complication probability modeling of rectal bleeding (RB) for patients irradiated in the prostatic bed by 3-dimensional conformal radiation therapy. Methods and Materials Kernel density estimation was used to estimate the individual probability density functions from each of the 141 rectum differential dose-volume histograms. Functional principal component analysis was performed on the estimated probability density functions to explore the variatio…

Gastrointestinal symptoms and association with medication use patterns, adherence, treatment satisfaction, quality of life, and resource use in osteo…

2016

The Medication Use Patterns, Treatment Satisfaction, and Inadequate Control of Osteoporosis Study (MUSIC-OS) is a prospective, observational study of women with osteoporosis in Europe and Canada. At baseline, patients with gastrointestinal symptoms reported lower adherence to osteoporosis treatment, treatment satisfaction, and health-related quality of life, than those without gastrointestinal symptoms. INTRODUCTION: The aim of the study was to examine gastrointestinal (GI) symptoms and the association between GI symptoms and treatment adherence, treatment satisfaction, and health-related quality of life (HRQoL) among osteoporotic women in Europe and Canada. METHODS: Baseline results are re…

Rayleigh and Rice Channels

2011

This chapter contains sections titled: System Theoretical Description of Multipath Channels Formal Description of Rayleigh and Rice Channels Elementary Properties of Rayleigh and Rice Channels Statistical Properties of Rayleigh and Rice Channels Further Reading Appendix 3.A Derivation of the Jakes Power Spectral Density and the Corresponding Autocorrelation Function Appendix 3.B Derivation of the Autocorrelation Function of the Envelope Appendix 3.C Derivation of the Autocovariance Spectrum of the Envelope Under Isotropic Scattering Conditions Appendix 3.D Derivation of the Level‐Crossing Rate of Rice Processes with Different Spectral Shapes of the Underlying Gaussian Random Processes

A rapid and simple method for the preparation of yeast mitochondrial DNA

1990

Genetic structure and demographic inference of the regular sea urchin Sterechinus neumayeri (Meissner, 1900) in the Southern Ocean: the role of the l…

2018

22 pages; International audience; One of the most relevant characteristics of the extant Southern Ocean fauna is its resiliency to survive glacial processes of the Quaternary. These climatic events produced catastrophic habitat reductions and forced some marine benthic species to move, adapt or go extinct. The marine benthic species inhabiting the Antarctic upper continental shelf faced the Quaternary glaciations with different strategies that drastically modified population sizes and thus affected the amount and distribution of intraspecific genetic variation. Here we present new genetic information for the most conspicuous regular sea urchin of the Antarctic continental shelf, Sterechinus…

Oxidation of organics in water in microfluidic electrochemical reactors: Theoretical model and experiments

2011

The electrochemical oxidation of organics in water performed in micro reactors on boron doped diamond (BDD) anode was investigated both theoretically and experimentally in order to find the influence of various operative parameters on the conversion and the current efficiency CE of the process. The electrochemical oxidation of formic acid (FA) was selected as a model case. High conversions for a single passage of the electrolytic solution inside the cell were obtained by operating with proper residence times and low distances between cathode and anode. The effect of initial concentration, flow rate and current density was investigated in detail. Theoretical predictions were in very good agr…

First principles studies of the self trapped hole and the fluorine adsorption on the SrF2(111) surface

2013

Abstract By using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW, the ground states of self trapped hole and adsorbed fluorine atom on the strontium fluoride (1 1 1) surface are investigated. The self trapped hole at an interstitial anion site is denoted by H-center. In both the H-center and fluorine adsorption cases, the strong relaxations due to the surface effects are observed. In the H-center case, the unpaired electron distributes almost equally over two H-center atoms. This equivalent distribution of the unpaired electron is totally different from that of the bulk H-center [J. Phys. Chem. A 114 (2010) 8444]. The other case with an adsorbed fluorine at…

A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations

1998

Abstract The linear muffin-tin-orbital method combined with density functional theory (in a local density approximation) and the semi-empirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the supercell study of the F centers (O vacancy with two electrons) in cubic and orthorhombic ferroelectric KNbO3 crystals. The two electrons are found to be considerably delocalized even in the ground state of the defect. Their wave functions extend over the two Nb atoms closest to the O vacancy and over other nearby atoms. Thus, the F center in KNbO3 resembles much more electron defects in the partly covalent SiO2 crystal (the so-…