A multi-scale approach to characterize pure CH4, CF4, and CH4/CF4 mixtures.

In this study, we develop three intermolecular potentials for methane (CH4), tetrafluoromethane (CF4), and CH4/CF4 dimers using a novel ab initio method. The ultimate goal is to understand microscopically the phase-separation in CH4/CF4 systems, which takes place in the liquid states near their freezing points. Monte-Carlo (MC) simulations of the pure CH4 system are performed using the ab initio energies to verify the potential.

Optimizing the prediction process: from statistical concepts to the case study of soccer.

We present a systematic approach for prediction purposes based on panel data, involving information about different interacting subjects and different times (here: two). The corresponding bivariate regression problem can be solved analytically for the final statistical estimation error. Furthermore, this expression is simplified for the special case that the subjects do not change their properties between the last measurement and the prediction period.

Finale furioso: referee-biased injury times and their effects on home advantage in football.

The role of referees has become a central issue in the investigation of home advantage. The main aim of this study was a thorough examination of the referee bias concerning injury time in football, which is currently seen as an important example for the assertion that referees contribute to home advantage. First, we use archival data from the German Bundesliga (seasons 2000/2001-2010/2011) to confirm the existence of an asymmetry in the allocation of injury time.

Temperature-dependent self-assembly of adenine derivative on HOPG.

Temperature-dependent self-assembly formed by the adsorption of the nucleobase adenine derivative on a graphite surface were investigated by in situ scanning tunneling microscopy (STM). The high-resolution STM images reveal two types of structures, α phase and β phase, which are mainly driven by either hydrogen bonding or aromatic π-π interactions between adenine bases, respectively, as well as the interactions of alkyl chains. α-Phase structures can be transformed into β-phase structures by increasing temperature.

How does the past of a soccer match influence its future? Concepts and statistical analysis.

Scoring goals in a soccer match can be interpreted as a stochastic process. In the most simple description of a soccer match one assumes that scoring goals follows from independent rate processes of both teams. This would imply simple Poissonian and Markovian behavior.

Properties of compatible solutes in aqueous solution.

We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and hydroxyectoine are able to accumulate more water molecules than urea by a pronounced ordering due to hydrogen bonds.

Usefulness of dismissing and changing the coach in professional soccer.

Whether a coach dismissal during the mid-season has an impact on the subsequent team performance has long been a subject of controversial scientific discussion. Here we find a clear-cut answer to this question by using a recently developed statistical framework for the team fitness and by analyzing the first two moments of the effect of a coach dismissal. We can show with an unprecedented small statistical error for the German soccer league that dismissing the coach within the season has basically no effect on the subsequent performance of a team.

TmoleX--a graphical user interface for TURBOMOLE.

We herein present the graphical user interface (GUI) TmoleX for the quantum chemical program package TURBOMOLE. TmoleX allows users to execute the complete workflow of a quantum chemical investigation from the initial building of a structure to the visualization of the results in a user friendly graphical front end. The purpose of TmoleX is to make TURBOMOLE easy to use and to provide a high degree of flexibility.

From coupled elementary units to the complexity of the glass transition.

Supercooled liquids display fascinating properties upon cooling such as the emergence of dynamic length scales. Different models strongly vary with respect to the choice of the elementary subsystems as well as their mutual coupling. Here we show via computer simulations of a glass former that both ingredients can be identified via analysis of finite-size effects within the continuous-time random walk framework.

From elementary steps to structural relaxation: a continuous-time random-walk analysis of a supercooled liquid.

We show that the dynamics of supercooled liquids, analyzed from computer simulations of the binary mixture Lennard-Jones system, can be described in terms of a continuous-time random walk (CTRW). The required discretization comes from mapping the dynamics on transitions between metabasins. This yields a quantitative link between the elementary step and the full structural relaxation.

The structure of magnesium alanate.

Mg(AlH(4))(2) was produced as a nanocrystalline powder by metathesis of NaAlH(4) and MgCl(2). Starting with a structure estimation which was developed from an evaluation of FTIR data and comparison of structural properties of two solvent adducts, quantum chemical calculations were performed on the density functional theory (DFT) level. The calculated atomic positions were used to simulate an X-ray powder diffraction pattern, based on a trigonal unit cell.