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Journal of the American Chemical Society

Volumn 124, Issue 1, 2002, Pages 113-120

Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions

(4) Improta, R a Kudin, K N b Scuseria, G E b Barone, V a

a UNIVERSITY OF NAPLES FEDERICO II (Italy)

b RICE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INTERMOLECULAR HYDROGEN BRIDGES;

BOUNDARY CONDITIONS; COMPUTATIONAL METHODS; DIMERS; MAGNETIC COUPLINGS; MATHEMATICAL MODELS; MOLECULAR CRYSTALS; MOLECULAR STRUCTURE; OPTIMIZATION; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

NITROGEN OXIDES;

HYDROGEN; NITROXIDE;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY; DIMERIZATION; ELECTRON SPIN RESONANCE; MAGNETISM; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; MOLECULAR MODEL; NEUTRON RADIATION; RELIABILITY; STRUCTURE ANALYSIS;

EID: 0037045243 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja011704r Document Type: Article

Times cited : (37)

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