Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases
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Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.Can anisotropic exchange be reliably calculated using density functional methods? A case study on trinuclear Mn(III)-M(III)-Mn(III) (M=Fe, Ru, and Os) cyanometalate single-molecule magnets.Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases.Nearly compensated exchange in the dimer compound callaghaniteCu2Mg2(CO3)(oH)6·2H2OA theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behaviorCorrelated wavefunction methods in bioinorganic chemistry
P2860
Q37995512-9992828C-253D-425F-BCD3-660E580DD50FQ38164447-E102AB37-75EE-47F2-BC66-09210F24BB92Q45759980-DA042E60-F8FB-4EA4-915F-5B15DF417332Q50793632-96810691-5533-4767-A3E3-F6F11404A163Q57557540-F180B2C1-5580-4DA8-AA14-883A81BE2916Q58009627-56375961-5AD8-49D9-BC45-0C529B0A65E3Q58009809-1C3EFBCD-C169-46BF-BE77-26D58CE827C9
P2860
Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases
description
2010 nî lūn-bûn
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2010年学术文章
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name
Multireference ab initio calcu ...... usters in multicopper oxidases
@en
type
label
Multireference ab initio calcu ...... usters in multicopper oxidases
@en
prefLabel
Multireference ab initio calcu ...... usters in multicopper oxidases
@en
P2093
P2860
P50
P356
P1476
Multireference ab initio calcu ...... usters in multicopper oxidases
@en
P2093
Jakub Chalupský
Lubomír Rulísek
Steven Vancoillie
P2860
P304
P356
10.1021/JP103098R
P407
P577
2010-06-01T00:00:00Z