Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework

Journal of Physical Chemistry A

Volumn 111, Issue 1, 2007, Pages 176-181

  Keinan, Shahar ^a   Hu, Xiangqian ^a   Beratan, David N ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYPERPOLARIZABILITIES; MOLECULAR SPACE; SEMIEMPIRICAL FRAMEWORK;

AROMATIC COMPOUNDS; ATOMIC PHYSICS; OPTIMIZATION; SEMICONDUCTING ORGANIC COMPOUNDS; SUBSTITUTION REACTIONS;

MOLECULAR STRUCTURE;

EID: 33847093903     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0646168     Document Type: Article

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