4 papers
Simple and Accurate Computations of Solvatochromic Shifts in pi -> pi* Transitions of Aromatic Chromophors
Hendrik Heinz, Ulrich W. Suter, Epameinondas Leontidis
A new approach is introduced for calculating the spectral shifts of the most bathochromic pi -> pi* transition of an aromatic chromophore in apolar environments. As an example, per…
Structure and Phase Transitions of Alkyl Chains on Mica
Hendrik Heinz, Hein J. Castelijns, Ulrich W. Suter
We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The c…
Surface Structure of Organoclays
Hendrik Heinz, Ulrich W. Suter
The properties of organically modified clay minerals determine essentially the quality of polymer-clay nanocomposites. We investigate alkylammonium-micas with different alkyl chain…
Calculation of local pressure tensors in systems with many-body interactions
Hendrik Heinz, Wolfgang Paul, Kurt Binder
Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has bee…