eprintid: 18064
rev_number: 20
userid: 1419
dir: disk0/00/01/80/64
datestamp: 2013-04-08 17:26:00
lastmod: 2019-02-02 15:56:10
status_changed: 2013-04-08 17:26:00
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Tharrington, AN
creators_name: Jordan, KD
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: JORDAN
title: Parallel-Tempering Monte Carlo Study of (H<inf>2</inf>O)<inf>n</inf> = 6-9
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: A theoretical study was performed on water clusters. Parallel-tempering Monte Carlo simulations were used to characterize the finite temperature behavior of the water clusters. The heat capacities, quenched energy distributions, and Landau free energies were calculated to find the nature of the structural transformations that occurred with increasing temperature. Cluster systems were found to be important for computer simulations because their potential energy surfaces possessed large numbers of minima, separated by large potential energy barriers.
date: 2003-09-25
date_type: published
publication: Journal of Physical Chemistry A
volume: 107
number: 38
pagerange: 7380 - 7389
refereed: TRUE
issn: 1089-5639
id_number: 10.1021/jp030355f
citation:   Tharrington, AN and Jordan, KD  (2003) Parallel-Tempering Monte Carlo Study of (H<inf>2</inf>O)<inf>n</inf> = 6-9.  Journal of Physical Chemistry A, 107 (38).  7380 - 7389.  ISSN 1089-5639     
document_url: http://d-scholarship-dev.library.pitt.edu/18064/1/licence.txt