Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes

Chemical Physics Letters

Volumn 466, Issue 4-6, 2008, Pages 170-175

  Lawson, John W ^a   Bauschlicher Jr , Charles W ^a   Toulouse, Julien ^b   Filippi, Claudia ^c,d   Umrigar, C J ^e  

^a NASA AMES RESEARCH CENTER   (United States)

^b SORBONNE UNIVERSITÉ   (France)

^c UNIVERSITEIT LEIDEN   (Netherlands)

^d UNIVERSITY OF TWENTE   (Netherlands)

^e Laboratory of Atomic and Solid State Physics and Sibley School of Mechanical and Aerospace Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; BINDING SITES; BIOCHEMISTRY; DENSITY FUNCTIONAL THEORY; FERMI SURFACE; MONTE CARLO METHODS; NANOCOMPOSITES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NANOTUBES; NUCLEAR ENERGY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY;

BASIS SET EFFECTS; COOPERATIVE BINDINGS; ELECTRONIC CORRELATIONS; MODEL SYSTEMS; PLESSET PERTURBATION THEORIES; QUANTUM MONTE CARLO CALCULATIONS; QUANTUM MONTE CARLO STUDIES; SECOND ORDERS;

CARBON NANOTUBES;

EID: 56949105036     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.066     Document Type: Article

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