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Global minima of water clusters (H2O) , n≤21, described by an empirical potential
Open accessAbstract
Abstract Candidates are presented for the global minima of water clusters (H 2 O) n , n ≤21, bound by the empirical rigid-body TIP4P potential. The TIP4P global minima were subsequently relaxed subject to a more sophisticated model potential of the ASP family. Candidates for the lowest energy `box-kite' and dodecahedral minima of (H 2 O) 20 have also been obtained. For both the TIP4P and ASP potentials the lowest-lying dodecahedral isomers have much higher energies than the lowest-lying box-kite and face-sharing pentagonal prismatic minima, in contrast to the results of recent semi-empirical molecular orbital calculations.
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Cites
Funnels, pathways, and the energy landscape of protein folding: A synthesis
Bryngelson, J. D., Onuchic, J. N., Socci, N. D., & Wolynes, P. G. (1995) · Proteins: Structure, Function, and Bioinformatics · doi:10.1002/prot.340210302 · Cited by 2,648
Cited by
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
Baletto, F., & Ferrando, R. (2005) · Reviews of Modern Physics · doi:10.1103/revmodphys.77.371 · Cited by 1,811
Global Optimization of Clusters, Crystals, and Biomolecules
Wales, D. J., & Scheraga, H. A. (1999) · Science · doi:10.1126/science.285.5432.1368 · Cited by 1,114
Self-citationCalculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
Bryantsev, V. S., Diallo, M. S., & Goddard III, W. A. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp802665d · Cited by 697
Global optimization of clusters of rigid molecules using the artificial bee colony algorithm
Zhang, J., & Dolg, M. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp06313b · Cited by 537
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Ufimtsev, I. S., & Martinez, T. J. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800526s · Cited by 451
Metadata
- Authors
- Wales, D. J., & Hodges, M. P.
- Venue
- Chemical Physics Letters
- Publisher
- Elsevier BV
- Published
- 1998-04
- Volume
- 286
- Issue
- 1-2
- Pages
- 65-72
- ISSN
- 0009-2614 (ISSN-L)
- OpenAlex
- W2088001870
- Cited by
- 430
- References
- 1
- FWCI
- 12.15
- Type
- journal article
- Language
- en
- Open access
- green
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- Wales, D. J., & Hodges, M. P. (1998). Global minima of water clusters (H2O) , n≤21, described by an empirical potential. Chemical Physics Letters. https://doi.org/10.1016/s0009-2614(98)00065-7
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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