Related papers: Structure diagram of binary Lennard-Jones clusters
Complex systems are usually represented as an intricate set of relations between their components forming a complex graph or network. The understanding of their functioning and emergent properties are strongly related to their structural…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
The paper describes clustering problems from the combinatorial viewpoint. A brief systemic survey is presented including the following: (i) basic clustering problems (e.g., classification, clustering, sorting, clustering with an order over…
The most energetically favourable arrangement of low-density electrons in an infinite two-dimensional plane is the ordered triangular Wigner lattice. However, in most instances of contemporary interest one deals instead with finite clusters…
Properties of nuclear systems at subsaturation densities can be obtained from different approaches. We demonstrate the use of the density autocorrelation function which is related to the isothermal compressibility and, after integration, to…
In order to efficiently explore the chemical space of all possible small molecules, a common approach is to compress the dimension of the system to facilitate downstream machine learning tasks. Towards this end, we present a data driven…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
Using the APM cluster data we investigate whether the dynamical status of clusters is related to the large-scale structure of the Universe. We find that cluster substructure is strongly correlated with the tendency of clusters to be aligned…
Recent Monte Carlo simulations on the Kern and Frenkel model of a Janus fluid have revealed that in the vapour phase there is the formation of preferred clusters made up of a well-defined number of particles: the micelles and the vesicles.…
The heterogeneous condensation of a Lennard-Jones vapor onto a nanoscale seed particle is studied using molecular dynamics simulations. Measuring the nucleation rate and the height of the free energy barrier using the mean first passage…
The hierarchical model of structure formation is a key prediction of the Lambda cold dark matter model, which can be tested by studying the large-scale environment and the substructure content of massive galaxy clusters. We present here a…
The analysis of the presence of substructures in 16 well-sampled clusters of galaxies suggests a stimulating hypothesis: Clusters could be classified as unimodal or bimodal, on the basis of to the sub-clump distribution in the {\em 3-D}…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
We report structure formation in submonolayers of magnetic microparticles subjected to periodic electrostatic and magnetic excitations. Depending on the excitation parameters, we observe the formation of a rich variety of structures:…
Monoclonal antibody solutions are set to become a major therapeutic tool in the years to come, capable of targeting various diseases by clever designing their antigen binding site. However, the formulation of stable solutions suitable for…
It has recently been proposed that proteins embedded in lipidic bio-membranes can spontaneously self-organize into stable small clusters, or membrane nano-domains, due to the competition between short-range attractive and longer-range…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
$0s$-orbit $\Lambda$ states in $p$-shell double-$\Lambda$ hypernuclei ($^{\ \,A}_{\Lambda\Lambda}Z$), $^{\ \,8}_{\Lambda\Lambda}\textrm{Li}$, $^{\ \,9}_{\Lambda\Lambda}\textrm{Li}$, $^{10,11,12}_{\ \ \ \ \ \Lambda\Lambda}\textrm{Be}$,…