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Kowall, Th., Foglia, F., Helm, L., Merbach, A. E. (1995) Molecular Dynamics Simulation Study of Lanthanide Ions Ln3+ in Aqueous Solution Including Water Polarization. Change in Coordination Number from 9 to 8 along the Series. Journal Of The American Chemical Society, 117 (13) 3790-3799 doi:10.1021/ja00118a015

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Reference TypeJournal (article/letter/editorial)
TitleMolecular Dynamics Simulation Study of Lanthanide Ions Ln3+ in Aqueous Solution Including Water Polarization. Change in Coordination Number from 9 to 8 along the Series
JournalJournal Of The American Chemical Society
AuthorsKowall, Th.Author
Foglia, F.Author
Helm, L.Author
Merbach, A. E.Author
Year1995 (April)Volume117
Issue13
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja00118a015Search in ResearchGate
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Mindat Ref. ID1489071Long-form Identifiermindat:1:5:1489071:4
GUID0
Full ReferenceKowall, Th., Foglia, F., Helm, L., Merbach, A. E. (1995) Molecular Dynamics Simulation Study of Lanthanide Ions Ln3+ in Aqueous Solution Including Water Polarization. Change in Coordination Number from 9 to 8 along the Series. Journal Of The American Chemical Society, 117 (13) 3790-3799 doi:10.1021/ja00118a015
Plain TextKowall, Th., Foglia, F., Helm, L., Merbach, A. E. (1995) Molecular Dynamics Simulation Study of Lanthanide Ions Ln3+ in Aqueous Solution Including Water Polarization. Change in Coordination Number from 9 to 8 along the Series. Journal Of The American Chemical Society, 117 (13) 3790-3799 doi:10.1021/ja00118a015
In(1995, April) Journal Of The American Chemical Society Vol. 117 (13) American Chemical Society (ACS)

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Kowall, Th., Foglia, F., Helm, L., Merbach, A. E. (1995) Molecular Dynamics Simulation Study of Lanthanide Ions Ln3+ in Aqueous Solution. Analysis of the Structure of the First Hydration Shell and of the Origin of Symmetry Fluctuations. The Journal of Physical Chemistry, 99 (35). 13078-13087 doi:10.1021/j100035a007
Helm, L, Foglia, F, Kowall, T, Merbach, A E (1994) Structure and dynamics of lanthanide ions and lanthanide complexes in solution. Journal of Physics: Condensed Matter, 6 (23). doi:10.1088/0953-8984/6/23a/017
Kowall, Thomas, Foglia, François, Helm, Lothar, Merbach, André E. (1996) Mechanisms of Water Exchange between Lanthanide(III) Aqua Ions [Ln(H2O)n]3+ and bulk water: A Molecular Dynamics Simulation Approach Including High-Pressure Effects. Chemistry - A European Journal, 2 (3). 285-294 doi:10.1002/chem.19960020309
Bleuzen, A., Foglia, F., Furet, E., Helm, L., Merbach, A. E., Weber, J. (1996) Second Coordination Shell Water Exchange Rate and Mechanism:  Experiments and Modeling on Hexaaquachromium(III) Journal Of The American Chemical Society, 118 (50) 12777-12787 doi:10.1021/ja9613116
Kowall, Th., Caravan, P., Bourgeois, H., Helm, L., Rotzinger, F. P., Merbach, A. E. (1998) Interpretation of Activation Volumes for Water Exchange Reactions Revisited: AbInitioCalculations for Al3+, Ga3+, and In3+, and New Experimental Data. Journal Of The American Chemical Society, 120 (26) 6569-6577 doi:10.1021/ja980571f
Kowall, Thomas, Geiger, Alfons (1995) Molecular Dynamics Simulation Study of 18-Crown-6 in Aqueous Solution. 2. Free Energy Profile for the Association 18C6.cntdot. .cntdot. .cntdot.K+ in Water. The Journal of Physical Chemistry, 99 (15). 5240-5246 doi:10.1021/j100015a003
Yerly, Fabrice, Hardcastle, Kenneth I., Helm, Lothar, Aime, Silvio, Botta, Mauro, Merbach, André E. (2002) Molecular Dynamics Simulation of [Gd(egta)(H2O)]− in Aqueous Solution: Internal Motions of the Poly(amino carboxylate) and Water Ligands, and Rotational Correlation Times. Chemistry - A European Journal, 8 (5). 1031pp. doi:10.1002/1521-3765(20020301)8:5<1031::aid-chem1031>3.0.co;2-9
Simonson, Thomas, Perahia, David (1995) Microscopic Dielectric Properties of Cytochrome c from Molecular Dynamics Simulations in Aqueous Solution. Journal Of The American Chemical Society, 117 (30) 7987-8000 doi:10.1021/ja00135a018
Kowall, Thomas, Geiger, Alfons (1994) Molecular Dynamics Simulation Study of 18-Crown-6 in Aqueous Solution. 1. Structure and Dynamics of the Hydration Shell. The Journal of Physical Chemistry, 98 (24). 6216-6224 doi:10.1021/j100075a026
Pisaniello, Dino L., Helm, Lothar, Meier, Pierre, Merbach, Andre E. (1983) High pressure NMR kinetics. 19. Variable pressure and temperature nuclear magnetic resonance and visible spectrophotometric studies of lanthanide ions in dimethylformamide: solvation and solvent exchange dynamics. Journal Of The American Chemical Society, 105 (14) 4528-4536 doi:10.1021/ja00352a005
Thompson, Mark A. (1995) A QM/MM Molecular Dynamics Study of the Potential of Mean Force for the Association of K+ with Dimethyl Ether in Aqueous Solution. Journal Of The American Chemical Society, 117 (45) 11341-11344 doi:10.1021/ja00150a036
 
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