Quantum Monte Carlo study of porphyrin transition metal complexes

Journal of Chemical Physics

Volumn 129, Issue 8, 2008, Pages

  Koseki, Jun ^a   Maezono, Ryo ^b,c   Tachikawa, Masanori ^a,c   Towler, M D ^d   Needs, R J ^d  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; CHLORINE COMPOUNDS; COMPLEXATION; COPPER; FERMI SURFACE; METAL COMPLEXES; METALLIC COMPOUNDS; MONTE CARLO METHODS; PORPHYRINS; TRANSITION METAL COMPOUNDS; TRANSITION METALS; ZINC;

DIFFUSION QUANTUM MONTE CARLO ( DMC) CALCULATIONS; PORPHIN; PORPHYRIN COMPLEXES; TRANSITION METAL ATOMS; TRANSITION-METAL COMPLEXES;

PROBABILITY DENSITY FUNCTION;

ION; METAL; PORPHINE; PORPHYRIN; TRANSITION ELEMENT; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; ELECTRON; METHODOLOGY; MONTE CARLO METHOD; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THERMODYNAMICS;

CATALYSIS; CHEMISTRY, PHYSICAL; ELECTRONS; IONS; METALS; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR CONFORMATION; MONTE CARLO METHOD; PORPHYRINS; QUANTUM THEORY; THERMODYNAMICS; TRANSITION ELEMENTS;

EID: 50849144681     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2966003     Document Type: Article

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