This structure-free method uses the surface polarities as defined in the quantum chemically based conductor-like screening model for realistic solvation (COSMO-RS). The histograms of these surface polarities, the so-called sigma profiles, have been proven sufficient for the accurate calculation of partition and adsorption coefficients and, therefore, of relevant ADMET parameters such as solubil...

The limited-area ensemble prediction system COSMO-LEPS has been running every day at ECMWF since November 2002. A number of runs of the non-hydrostatic limited-area model Lokal Modell (LM) are available every day, nested on members of the ECMWF global ensemble. The limited-area ensemble forecasts range up to 120 h and LM-based probabilistic products are disseminated to several national and regi...

The present paper describes the extension of a recently developed smooth conductor-like screening model for solvation to a d-orbital semiempirical framework (MNDO/d-SCOSMO) with analytic gradients that can be used for geometry optimizations, transition state searches, and molecular dynamics simulations. The methodology is tested on the potential energy surfaces for separating ions and the disso...

Abstract. The limited-area ensemble prediction system COSMO-LEPS has been running operationally at ECMWF since November 2002. Five runs of the non-hydrostatic limited-area model Lokal Modell (LM) are available every day, nested on five selected members of three consecutive 12-h lagged ECMWF global ensembles. The limited-area ensemble forecasts range up to 120 h and LM-based probabilistic produc...

In this work, experimental hydrogen-bond (HB) enthalpies measured in previous works for a wide range of acceptor molecules in dilute mixtures of 4-fluorophenol in non-polar solvents are quantified from COSMO polarisation charge densities s of HB acceptors (HBA). As well as previously demonstrated for quantum chemically calculated HB enthalpies, a good correlation of the experimental data with t...

INTRODUCTION In this paper, X-band COSMO-SkyMed© Synthetic Aperture Radar (SAR) data are first experimented as wind field forcing of coastal wind-wave oceanographic modeling for sea-wave numerical simulation. Experiments consist of numerical wave simulations of the SWAN model accomplished with respect to some relevant wave storms recorded in the test area during the winter season of 2010. The w...

Competition kinetic studies augmented with laser-flash photolysis and high-level computational techniques [G3(MP2)-RAD], with [COSMO-RS, SMD] and without solvent correction, provide kinetic parameters for the ring closures of a series of 4-(alkylseleno)butyl radicals 1. At 22 °C rate constants (kc) that lie between 10(4)-10(7) s(-1) were determined experimentally and correlate with expectations...

High-level ab initio molecular orbital theory is used to obtain benchmark values for the ferricenium/ferrocene (Fc(+)/Fc) couple, the IUPAC recommended reference electrode for nonaqueous solution. The gas-phase ionization energy of ferrocene is calculated using the high-level composite method, G3(MP2)-RAD, and two higher-level variants of this method. These latter methods incorporate correction...

We summarize the results of porting the numerical weather simulation code COSMO to different hybrid Cray HPC systems. COSMO was written in Fortran with MPI, and the aim of the refactoring was to support both many-core systems and GPU-accelerated systems with minimal disruption to the user community. With this in mind, different approaches were taken to refactor the different components of the c...