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Density maximum and polarizable models of water.
Kiss PT, Baranyai A. Kiss PT, et al. J Chem Phys. 2012 Aug 28;137(8):084506. doi: 10.1063/1.4746419. J Chem Phys. 2012. PMID: 22938249
We provide a short overview of rho-T diagrams for existing models, then we give an explanation of this difficulty. We present a version of the BK model [A. Baranyai and P. T. Kiss, J. Chem. Phys. 133, 144109 (2010); and ibid. 135, 234110 (2011)] which is capable to …
We provide a short overview of rho-T diagrams for existing models, then we give an explanation of this difficulty. We present a version of t …
Transferable model of water with variable molecular size.
Kiss PT, Baranyai A. Kiss PT, et al. J Chem Phys. 2011 Jun 7;134(21):214111. doi: 10.1063/1.3596727. J Chem Phys. 2011. PMID: 21663348
Exploiting this trivial possibility, we published a polarizable model of water which provided good estimations not only of gas clusters, ambient liquid, hexagonal ice, but ice VII at very high pressures as well [A. Baranyai and P. Kiss, J. Chem. Phys. 133, 144109 (2 …
Exploiting this trivial possibility, we published a polarizable model of water which provided good estimations not only of gas clusters, amb …
Surface properties of the polarizable Baranyai-Kiss water model.
Kiss P, Darvas M, Baranyai A, Jedlovszky P. Kiss P, et al. J Chem Phys. 2012 Mar 21;136(11):114706. doi: 10.1063/1.3692602. J Chem Phys. 2012. PMID: 22443789
The water surface properties using the Baranyai-Kiss (BK) model [A. Baranyai and P. T. Kiss, J. Chem. Phys. 133, 144109 (2010)] are studied by molecular dynamics simulation, and compared to popular rigid water potentials, namely to the extended simple point c …
The water surface properties using the Baranyai-Kiss (BK) model [A. Baranyai and P. T. Kiss, J. Chem. Phys. 133, 144109 …
Clusters of classical water models.
Kiss PT, Baranyai A. Kiss PT, et al. J Chem Phys. 2009 Nov 28;131(20):204310. doi: 10.1063/1.3266838. J Chem Phys. 2009. PMID: 19947683
Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties.
Kiss PT, Bertsyk P, Baranyai A. Kiss PT, et al. J Chem Phys. 2012 Nov 21;137(19):194102. doi: 10.1063/1.4767063. J Chem Phys. 2012. PMID: 23181289
Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. ...The BKd2 applies field-dependent polarizability [A. Baranyai and …
Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. …
Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium.
Kiss PT, Baranyai A. Kiss PT, et al. J Chem Phys. 2012 Nov 21;137(19):194103. doi: 10.1063/1.4767064. J Chem Phys. 2012. PMID: 23181290
Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. ...The BKd2 applies field-dependent polarizability [A. Baranyai and …
Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. …
302 results