First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

International Journal of Quantum Chemistry

Volumn 113, Issue 12, 2013, Pages 1676-1689

  Von Lilienfeld, O Anatole ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

alchemy; chemical space; density functional theory; design; machine learning

Indexed keywords

ALCHEMY; ANALYTICAL STRUCTURE; ATOMIC CONFIGURATION; CHEMICAL SPACE; ELECTRONIC HAMILTONIAN; ELEMENTAL COMPOSITIONS; MOLECULAR PROPERTIES; VARIATIONAL PRINCIPLES;

DENSITY FUNCTIONAL THEORY; DESIGN; LEARNING SYSTEMS; VARIATIONAL TECHNIQUES;

CHEMICAL COMPOUNDS;

EID: 84877579003     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24375     Document Type: Review

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