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Aqueous halide potentials from force matching of Car-Parrinello data

Autor
Spangberg, D.; Guardia, E.; Masia, M.
Tipus d'activitat
Article en revista
Revista
Computational and theoretical chemistry
Data de publicació
2012-02-15
Volum
982
Pàgina inicial
58
Pàgina final
65
DOI
https://doi.org/10.1016/j.comptc.2011.12.011 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/16421 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S2210271X11006591 Obrir en finestra nova
Resum
Recently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ab initio potential energy surface for clusters at gas phase, and (ii) fit of experimental properties. For both classes of force fields, a high level of accuracy has been achieved, which has led to important improvements in the modeling of ion–water systems. In this paper a new, co...
Citació
SPANGBERG, D.; Guardia, E.; Masia, M. Aqueous halide potentials from force matching of Car-Parrinello data. "Computational and theoretical chemistry", 15 Febrer 2012, vol. 982, p. 58-65.
Paraules clau
Aqueous solution, Car parrinello molecular dynamics, Force field, Forcematching, Halide, Water
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants