On the choice of a reference state for one-step perturbation calculations between polar and nonpolar molecules in a polar environment
Gunsteren, Wilfred F. van
- Journal Article
Journal / seriesJournal of computational chemistry
SubjectMolecular dynamics; One-step perturbation; Polar; Nonpolar; Simple-point-charge; Soft-core interactions
Organisational unit03304 - Van Gunsteren, Wilfred F. (emeritus)
NotesArticle first published online 18 October 2012, Manuscript accepted 13 September 2012, Manuscript revised 10 September 2012, Manuscript received 4 July 2012.
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