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Ab initio molecular dynamics simulation of liquid water and water–vapor interface

✍ Scribed by Vassilev, Peter; Hartnig, Christoph; Koper, Marc T. M.; Frechard, Frédéric; van Santen, Rutger A.


Book ID
121721512
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
224 KB
Volume
115
Category
Article
ISSN
0021-9606

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Ab initio molecular-dynamics simulation
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Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid As x Se 1Àx at four compositions x ¼ 0:2, 0.4, 0.5, and 0.6. We present results for the static structure factors, frequency spectra, and the electronic density of states. The re