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Ab initio and DFT calculations of three-body interactions in chiral mixtures

✍ Scribed by M. Fujisawa; T. Kimura

Publisher
Springer Netherlands
Year
2009
Tongue
English
Weight
197 KB
Volume
99
Category
Article
ISSN
0022-5215

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Ab Initio Calculation of a Three-Body Po
Ab Initio Calculation of a Three-Body Potential To Be Applied in Simulations of Fluid Neon
✍ Elena Ermakova; Jan Solca; Gerold Steinebrunner; Hanspeter Huber πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 113 KB πŸ‘ 3 views

A three-body potential for neon was calculated by ab initio methods and fitted to an analytic form for further use in simulations of fluid neon. Counterpoised calculations were performed on the same level as in a previous calculation of a pair potential used in simulations. The non-pair-additive par