Hydration of alkali ions from first principles molecular dynamics revisited

Journal of Chemical Physics

Volumn 126, Issue 3, 2007, Pages

  Ikeda, Takashi ^a   Boero, Mauro ^b,c   Terakura, Kiyoyuki ^d  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

^b UNIVERSITY OF TSUKUBA   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d HOKKAIDO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; HYDRATION; MOLECULAR DYNAMICS; WATER;

ION CONCENTRATION; METAL IONS; SELF DIFFUSION COEFFICIENT; STRUCTURE BREAKERS;

ALKALI METALS;

HYDROXIDE; ION; LITHIUM; POTASSIUM; SODIUM; WATER;

ARTICLE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DIFFUSION; ELECTRONICS; METHODOLOGY; PHYSICAL CHEMISTRY; THEORETICAL MODEL; THERMODYNAMICS; TIME;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DIFFUSION; ELECTRONICS; HYDROXIDES; IONS; LITHIUM; MODELS, THEORETICAL; MOLECULAR CONFORMATION; POTASSIUM; SODIUM; SOFTWARE; THERMODYNAMICS; TIME FACTORS; WATER;

EID: 33846479398     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2424710     Document Type: Article

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