Optimization and application of lithium parameters for the reactive force field, ReaxFF

Journal of Physical Chemistry A

Volumn 109, Issue 20, 2005, Pages 4575-4582

  Han, Sang Soo ^a   Van Duin, Adri C T ^b   Goddard III, William A ^b   Lee, Hyuck Mo ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY BARRIERS; LITHIUM PARAMETERS; MOLECULAR DYNAMICS (MD) SIMULATION; REACTIVE FORCE FIELDS;

COMPUTER SIMULATION; COULOMB BLOCKADE; ELECTRODES; ELECTROSTATICS; LATTICE CONSTANTS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OPTIMIZATION; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

LITHIUM COMPOUNDS;

EID: 20344381581     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051450m     Document Type: Article

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