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Cover Picture: ChemPhysChem 8/2002
Author(s) -
Sebastiani Daniel,
Parrinello Michele
Publication year - 2002
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20020816)3:8<643::aid-cphc643>3.0.co;2-7
Subject(s) - supercritical fluid , cover (algebra) , ring (chemistry) , hydrogen bond , chemical physics , critical point (mathematics) , ab initio , chemistry , molecular dynamics , ab initio quantum chemistry methods , hydrogen , condensed matter physics , computational chemistry , physics , molecule , geometry , organic chemistry , mathematics , mechanical engineering , engineering
The cover picture shows the hydrogen bond network of water under three very different thermodynamic conditions, represented by three snapshots taken from ab initio molecular dynamics simulations (from right to left: at ambient temperatures, at high density in the supercritical phase, and at the critical point). In the square box, a visualization of the ring currents in the presence of an external magnetic field B is shown for the high density supercritical system. The ring currents determine the NMR chemical shifts of the atoms, which in turn reflect the different characteristics of the hydrogen bond network. Find out more in the article by Sebastiani and Parrinello on pages 675–679.