A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials-Reference-Cited by-同舟云学术

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A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials

Published:2006-01-19 Issue:2-3 Volume:115 Page:177-189
ISSN:1432-881X
Container-title:Theoretical Chemistry Accounts
language:en
Short-container-title:Theor Chem Acc

Author:

San-Román María Luisa,Carrillo-Tripp Mauricio,Saint-Martin Humberto,Hernández-Cobos Jorge,Ortega-Blake Iván

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry

Link

http://link.springer.com/content/pdf/10.1007/s00214-005-0053-5.pdf

Reference86 articles.

1. Ayala R, Martínez JM, Pappalardo RR, Saint-Martin H, Ortega-Blake I, Sánchez-Marcos E (2002) Development of first-principles interaction model potentials. an application to the study of the bromide hydration. J Chem Phys 117 (23):10512–10524

2. Ayala R, Martínez JM, Pappalardo RR, Sánchez-Marcos E (2003) On the halide hydration study: development of first-principles halide ion–water interaction potentials based on a polarizable model. J Chem Phys 119(18):9538–9548

3. Bader RFW (1995) Atoms in molecules. Oxford University Press, New York

4. Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair potentials. J Phys Chem 91:6269–6271

5. Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) Interaction models for water in relation to protein hydration. In: Pullman B (eds). Intermolecular forces. D. Reidel Publishing Company, Dordrecht, pp 331–342

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4. Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations;Journal of Applied Mechanics and Technical Physics;2018-01

5. The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity;Physical Chemistry Chemical Physics;2017

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