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physics.chem-ph2009★ 56 cited
An optimized molecular model for ammonia
B. Eckl, J. Vrabec, H. Hasse
An optimized molecular model for ammonia, which is based on a previous work of Kristoef et al., Mol. Phys. 97 (1999) 1129--1137, is presented. Improvements are achieved by includin…
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…