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• W2037919484 abstract "Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, M=Ni,Cu,Zn) are reported. We calculate the binding energies of the transition metal atoms to the porphin molecule. Our DMC results are in reasonable agreement with those obtained from density functional theory calculations using the B3LYP hybrid exchange-correlation functional. Our study shows that such calculations are feasible with the DMC method." @default.
• W2037919484 created "2016-06-24" @default.
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• W2037919484 date "2008-08-28" @default.
• W2037919484 modified "2023-10-16" @default.
• W2037919484 title "Quantum Monte Carlo study of porphyrin transition metal complexes" @default.
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• W2037919484 doi "https://doi.org/10.1063/1.2966003" @default.
• W2037919484 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19044853" @default.
• W2037919484 hasPublicationYear "2008" @default.
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