DFT-derived reactive potentials for the simulation of activated processes: The case of CdTe and CdTe:S

Journal of Physical Chemistry B

Volumn 118, Issue 24, 2014, Pages 6531-6538

  Hu, Xiao Liang ^a   Ciaglia, Riccardo ^a,b   Pietrucci, Fabio ^a   Gallet, Grégoire A ^a   Andreoni, Wanda ^a  

^a EPFL   (Switzerland)

^b Luxottica Group Sedico Belluno   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL INDUSTRY; MOLECULAR DYNAMICS; SULFUR;

ACTIVATED PROCESS; CLASSICAL MOLECULAR DYNAMICS; DEFECTIVE STRUCTURES; FINITE TEMPERATURES; METADYNAMICS; PERFORMANCE TESTS; REACTIVE POTENTIALS; STATIC AND DYNAMICAL PROPERTIES;

CADMIUM TELLURIDE;

EID: 84902981484     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp412808m     Document Type: Article

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