Article : texte imprimé

Optimization of transferable site – site potentials using a combination of stochastic and gradient search algorithms

Sinan Ucyigitler, Auteur ; Mehmet C. Camurdan, Auteur ; J. Richard Elliott, Auteur |

Dans Industrial & engineering chemistry research (Vol. 51 N° 17, Mai 2012)

Discontinuous molecular dynamics (DMD) simulation and thermodynamic perturbation theory (TPT) have been used to study thermodynamic properties for organic compounds. The aim is to infer transferable intermolecular potential models based on corre[...]

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