Max Planck Institute for Polymer Research

GROMACS: Fast, flexible, and free

Abstract This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the...

Solid-state dye-sensitized mesoporous TiO2 solar cells with high photon-to-electron conversion efficiencies

Solar cells based on dye-sensitized mesoporous films of TiO2 arelow-cost alternatives to conventional solid-state devices1. Impressive solar-to-electrical energy conversion effi...

How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines

Standard Ewald sums, which calculate, e.g., the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use o...

Annularly Fused Hexapyrrolohexaazacoronenes: An Extended π System with Multiple Interior Nitrogen Atoms Displays Stable Oxidation States

The heteroatom-stabilized annularly fused hexapyrrolohexaazacoronene shown (N blue, F green) was synthesized and isolated as a representation of a new class of nitrogen-containi...

Self-assembled microstructures at interfaces

P 3 M algorithm for dipolar interactions

An extension to the P3M algorithm for electrostatic interactions is presented that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretica...