Ab initio calculations of the electronic structure and magnetism of iron porphyrin-type molecules: A benchmarking study

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 4699 LNCS, Issue , 2007, Pages 502-509

  Panchmatia, Pooja M ^a   Sanyal, Biplab ^a   Oppeneer, Peter M ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BIOMOLECULES; COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; MAGNETISM;

GENERALISED GRADIENT APPROXIMATION (GGA); IRON PORPHYRIN;

ELECTRONIC STRUCTURE;

EID: 38049001640     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-540-75755-9_61     Document Type: Conference Paper

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