A combined first-principles calculation and neural networks correction approach for evaluating Gibbs energy of formation

Molecular Simulation

Volumn 30, Issue 1, 2004, Pages 9-15

  Wang, Xiujung ^a   Hu, Lihong ^a   Wong, Laiho ^a   Chen, Guanhua ^a  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

DFT; First principles quantum mechanical methods; Gibbs energy of formation; Neural network

Indexed keywords

ERROR ANALYSIS; MATERIALS SCIENCE; MOLECULAR DYNAMICS; NEURAL NETWORKS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

FIRST-PRINCIPLES QUANTUM MECHANICAL METHODS; GIBBS ENERGY OF FORMATION; ORGANIC MOLECULES;

GIBBS FREE ENERGY;

EID: 2342496723     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020310001631098     Document Type: Article

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