Methodical problems of coarse-grained-type molecular dynamics, namely, rigid-body molecular dynamics (RB MD), are studied by investigating the dynamics of nanosized molecular vehicles called nanocars ...

In the era of petascale supercomputing, the importance of load balancing is crucial. Although dynamic load balancing is widespread, it is increasingly difficult to implement effectively with thousands ...

Polybrominated diphenyl ethers (PBDEs), a group of 209 individual congeners distinguishable by the number and position of bromines, are produced for use as flame retardants in consumer goods. PBDEs ...

The photoelectron spectra of clusters are compared to the results of quantmn-chemical ab-initio calculations (n=2-9) and to the predictions of the shell model. The shell model yields qualitative ...