TY - JOUR
T1 - Car-Parrinello molecular dynamics simulation of the calcium ion in liquid water
AU - Naor, Mor M
AU - van Nostrand, Keith
AU - Dellago, Christoph
N1 - DOI: 10.1016/S0009-2614(02)01998-X
Coden: CHPLB
Affiliations: Department of Chemistry, University of Rochester, Rochester, NY 14627-0216, United States
Adressen: Dellago, C.; Department of Chemistry; University of Rochester Rochester, NY 14627-0216, United States; email: [email protected]
Source-File: ExpPhysScopus.csv
Import aus Scopus: 2-s2.0-0037423033
Importdatum: 14.02.2007 17:34:09
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2003
Y1 - 2003
N2 - Structural and dynamical properties of the Ca2+ ion in liquid water were studied using Car-Parrinello molecular dynamics. We found that the coordination number of the calcium ion fluctuates between 7 and 8. During a 14-ps simulation, water molecule exchange between the first solvation shell and the bulk was observed. © 2003 Elsevier Science B.V. All rights reserved.
AB - Structural and dynamical properties of the Ca2+ ion in liquid water were studied using Car-Parrinello molecular dynamics. We found that the coordination number of the calcium ion fluctuates between 7 and 8. During a 14-ps simulation, water molecule exchange between the first solvation shell and the bulk was observed. © 2003 Elsevier Science B.V. All rights reserved.
U2 - 10.1016/S0009-2614(02)01998-X
DO - 10.1016/S0009-2614(02)01998-X
M3 - Review
SN - 0009-2614
VL - 369
SP - 159
EP - 164
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -