Spin states of (bio)inorganic systems: Successes and pitfalls

International Journal of Quantum Chemistry

Volumn 113, Issue 1, 2013, Pages 2-7

  Swart, Marcel ^a,b  

^a INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

catalysis; density functional theory; enzymes; reactivity; spin states; transition metal complexes; wavefunction methods

Indexed keywords

BASIS SETS; DENSITY FUNCTIONALS; FUNCTIONALS; HARTREE-FOCK; HIGH SPIN STATE; HYBRID FUNCTIONALS; INORGANIC SYSTEMS; SPIN STATE; SPIN-CROSSOVER COMPOUNDS; SPLITTINGS; TRANSITION-METAL COMPLEX; WAVE FUNCTION METHOD;

CATALYSIS; DENSITY FUNCTIONAL THEORY; ENZYMES; METAL COMPLEXES; REACTIVITY (NUCLEAR); TRANSITION METAL COMPOUNDS; TRANSITION METALS;

SPIN DYNAMICS;

EID: 84870296382     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24255     Document Type: Review

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