2 papers
physics.chem-ph2009
A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data
Bernhard Eckl, Jadran Vrabec, Hans Hasse
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quan…
physics.comp-ph2009
Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures
Bernhard Eckl, Martin Horsch, Jadran Vrabec +1
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pr…