Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters

2000 International Conference on Modeling and Simulation of Microsystems - MSM 2000

Volumn , Issue , 2000, Pages 91-94

  Lubin, M I ^a   Bylaska, E J ^b   Weare, J H ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Ab initio molecular dynamics; Atomic level simulations based on quantum mechanics; Density functional theory

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ATOMIC LEVEL SIMULATIONS; SOLVATION SHELL; WATER SOLUTIONS;

ALUMINUM; APPROXIMATION THEORY; BOUNDARY CONDITIONS; COMPUTER SIMULATION; HYDROLYSIS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; WATER;

QUANTUM THEORY;

EID: 6344223520     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

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