Structure, dynamics, and thermodynamics of benzene-Ar[sub n] clusters

Dullweber, Andreas; Hodges, Matt P.
January 1997
Journal of Chemical Physics;1/22/1997, Vol. 106 Issue 4, p1530
Academic Journal
Studies benzene-argon clusters using a combination of molecular dynamics, Monte Carlo and geometry optimization techniques. Difficulties arising in the accurate simulation of heterogeneous clusters; Problems of ergodicity and nonadditive contributions to energy; Sensitivity of minima, transition states and reaction pathways; Molecular dynamics simulations.


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