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International Journal of Quantum Chemistry

Volumn 114, Issue 13, 2014, Pages 838-850

Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts

(2) Weymuth, Thomas a Reiher, Markus a

a ETH ZURICH (Switzerland)

Author keywords

density functional theory; inverse quantum chemistry; rational design

Indexed keywords

CATALYSTS; DENSITY FUNCTIONAL THEORY; MOLECULES; QUANTUM CHEMISTRY;

DESIGN STRATEGIES; GRADIENT-DRIVEN; INVERSE APPROACH; POTENTIAL NEEDS; QUANTUM MODELING; RATIONAL DESIGN; SMALL MOLECULES; TRANSITION METAL CATALYSTS;

STRUCTURAL DESIGN;

EID: 84901024131 PISSN: 00207608 EISSN: 1097461X Source Type: Journal
DOI: 10.1002/qua.24686 Document Type: Article

Times cited : (31)

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