A first-principles simulation of the semiconductor/water interface

Journal of Chemical Physics

Volumn 106, Issue 7, 1997, Pages 2811-2818

  Ursenbach, C P ^a,b   Calhoun, August ^a,c   Voth, Gregory A ^a,c  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b Marquette University   (United States)

^c UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BOUNDARY CONDITIONS; CHARGE TRANSFER; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ELECTRONS; MOLECULAR DYNAMICS; SEMICONDUCTOR MATERIALS; SOLVENTS; WATER;

FIRST PRINCIPLES TECHNIQUE; GRADIENT CORRECTED DENSITY FUNCTIONALS; LOCAL DENSITY APPROXIMATION; SIMPLE POINT CHARGE FLEXIBLE MODEL; VANDERBILT PSEUDOPOTENTIALS;

INTERFACES (MATERIALS);

EID: 0031075648     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473794     Document Type: Article

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