Search results for "Cluster"

Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster

2011

Abstract Ab initio Coupled-Cluster calculations with single and double excitations and perturbative correction to the triple, CCSD(T), have been carried out for the high-spin electronic state, ( 5 A 2 ) , of the copper cluster Cu 4 in its tetrahedral arrangement. Like alkali metals clusters, tetrahedral Cu 4 presents a bound quintet state, i.e., a situation where all the valence electrons are unpaired. This rather exotic wavefunction, also known as no-pair bonding state, is examined in detail. The influence of the basis set is also analyzed, as well as the importance of the core correlation and the effect of the basis-set superposition errors.

How challenging RADseq data turned out to favor coalescent-based species tree inference. A case study in Aichryson (Crassulaceae)

2022

Analysing multiple genomic regions while incorporating detection and qualification of discordance among regions has become standard for understanding phylogenetic relationships. In plants, which usually have comparatively large genomes, this is feasible by the combination of reduced-representation library (RRL) methods and high-throughput sequencing enabling the cost effective acquisition of genomic data for thousands of loci from hundreds of samples. One popular RRL method is RADseq. A major disadvantage of established RADseq approaches is the rather short fragment and sequencing range, leading to loci of little individual phylogenetic information. This issue hampers the application of coa…

An Extension of the DgLARS Method to High-Dimensional Relative Risk Regression Models

2020

In recent years, clinical studies, where patients are routinely screened for many genomic features, are becoming more common. The general aim of such studies is to find genomic signatures useful for treatment decisions and the development of new treatments. However, genomic data are typically noisy and high dimensional, not rarely outstripping the number of patients included in the study. For this reason, sparse estimators are usually used in the study of high-dimensional survival data. In this paper, we propose an extension of the differential geometric least angle regression method to high-dimensional relative risk regression models.

A 3-D marker-free system for the analysis of movement disabilities--an application to the legs.

2001

The aim of this paper is to describe an approach allowing the analysis of human motion in three-dimensional (3-D) space. The system that we developed is composed of three charge-coupled-device cameras that capture synchronized image sequences of a human body in motion without the use of markers. Characteristic points belonging to the boundaries of the body in motion are first extracted from the initial images. Two-dimensional superquadrics are then adjusted on these points by a fuzzy clustering process. After that, the position of a 3-D model based on a set of articulated superquadrics, each of them describing a part of the human body, is reconstructed. An optical flow process allows the pr…

Optical Properties of Monolayer-Protected Aluminum Clusters: Time-Dependent Density Functional Theory Study

2015

We examine the electronic and optical properties of experimentally known monolayer-protected aluminum clusters Al4(C5H5)4, Al50(C5Me5)12, and Al69(N(SiMe3)2)183– using time-dependent density functional theory. By comparing Al4(C5H5)4 and the theoretical Al4(N(SiMe3)2)4 cluster, we observe significant changes in the optical absorption spectra caused by different hybridization between metal core and ligands. Using these initial observations, we explain the calculated spectra of Al50(C5Me5)12 and Al69(N(SiMe3)2)183–. Al50(C5Me5)12 shows a structured spectrum with clear regions of low-intensity core-to-core transitions followed by high-intensity ligand-to-core transitions due to its high symmet…

Nonlocal field correlations and dynamical Casimir-Polder forces between one excited- and two ground-state atoms

2006

The problem of nonlocality in the dynamical three-body Casimir-Polder interaction between an initially excited and two ground-state atoms is considered. It is shown that the nonlocal spatial correlations of the field emitted by the excited atom during the initial part of its spontaneous decay may become manifest in the three-body interaction. The observability of this new phenomenon is discussed.

Some Evidence of the Cluster Struture Inside of9Be

2017

The wet synthesis and quantification of ligand-free sub-nanometric Au clusters in solid matrices.

2017

© The Royal Society of Chemistry. The synthesis of ligand-free sub-nanometric metal clusters on a large scale suffers typically from very low yields (15% yields, as unambiguously determined using a very simple and extremely sensitive analytical reaction test.

Electronic Structures and Molecular Properties of Chalcogen Nitrides Se2N2 and SeSN2

2006

The electronic structures and molecular properties of S2N2 as well as the currently unknown chalcogen nitrides Se2N2 and SeSN2 have been studied using various ab initio and density functional methods. All molecules share a qualitatively similar electronic structure and can be primarily described as 2π-electron aromatics having minor singlet diradical character of 6−8% that can be attributed solely to the nitrogen atoms. This diradical character is manifested in the prediction of their molecular properties, in which coupled cluster and multiconfigurational approaches, as well as density functional methods, show the best performance. The conventional ab initio methods RHF and MP2 completely f…

A novel clustering-based algorithm for solving spatially-constrained robotic task sequencing problems

2021

The robotic task sequencing problem (RTSP) appears in various forms across many industrial applications and consists of developing an optimal sequence of motions to visit a set of target points defined in a task space. Developing solutions to problems involving complex spatial constraints remains challenging due to the existence of multiple inverse kinematic solutions and the requirements for collision avoidance. So far existing studies have been limited to relaxed RTSPs involving a small number of target points and relatively uncluttered environments. When extending existing methods to problems involving greater spatial constraints and large sets of target points, they either require subst…