Related papers: Optimizing the Structure of Acene Clusters
A mean field rate theory description of the homo- and co-polymerization of $f$-functional molecules is developed, which contains the formation of short cyclic structures inside the network. The predictions of this model are compared with…
Recently, the emergence of a higher energy structure (HES) due to a spatial inhomogeneity in the laser electric field, as is typically found close to a nano tip, was reported in Phys.~Rev. Letter {\bf 119}, 053204 (2017). For practical…
We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3…
The structural and dynamical properties of OCS molecules solvated in Helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer simulations allow us to establish a relation between the…
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…
We apply energy landscape methods to digital alchemy, defining a system in which the parameters of the potential are treated as degrees of freedom. Using geometrical optimisation, we locate minima and transition states on the landscape for…
We introduce a scheme to design patchy particles so that a given target crystal is the global free-energy minimum at sufficiently low temperature. A key feature is a torsional component to the potential that only allows binding when…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions and interaction energies and present a publicly accessible database…
We employ the constrained density functional theory to investigate cluster phenomena for the $^{12}$C nucleus. The proton and neutron densities are generated from the placement of three $^{4}$He nuclei (alpha particles) geometrically. These…
In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting…
We describe a regression-based method, generally referred to as the Least Squares Monte Carlo (LSMC) method, to speed up exposure calculations of a portfolio. We assume that the portfolio contains several exotic derivatives that are priced…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…
We study a trapped system of fermions with a zero-range two-body interaction using the shell-model Monte Carlo method, providing {\em ab initio} results for the low particle number limit where mean-field theory is not applicable. We present…
Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…