Towards understanding performance differences between approximate density functionals for spin states of iron complexes.
about
Molecular acidity: A quantitative conceptual density functional theory description.Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations.Application of Density Functional and Density Functional Based Ligand Field Theory to Spin StatesSubtle effects control the polymerisation mechanism in α-diimine iron catalystsChemical bonding and aromaticity in metalloporphyrins,Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
P2860
Q33793811-EA253537-EB66-4010-9238-678A13AB8442Q33834659-28BFE1D3-10AB-49C8-81D4-7B7F1B25800AQ37329997-B0AEA9AC-C743-4855-B753-F721C8ACD4E6Q39406423-EE361272-C0E0-4B61-9FB4-4275F09DC949Q45825418-F35AF508-EBA2-4F1F-874B-4D9F2B758C61Q56880563-ACC27598-F9FE-430D-9156-4355BC34B004Q56880672-5C78902A-8E02-48C1-B902-E8938E52D189Q56880686-C3DF8C44-027F-4F7E-BEE3-0DCA8646F0F3Q57402107-6F7675F9-5A20-415A-AE7A-5DAB20F06F72
P2860
Towards understanding performance differences between approximate density functionals for spin states of iron complexes.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年學術文章
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name
Towards understanding performa ...... spin states of iron complexes.
@en
Towards understanding performa ...... spin states of iron complexes.
@nl
type
label
Towards understanding performa ...... spin states of iron complexes.
@en
Towards understanding performa ...... spin states of iron complexes.
@nl
prefLabel
Towards understanding performa ...... spin states of iron complexes.
@en
Towards understanding performa ...... spin states of iron complexes.
@nl
P2093
P2860
P356
P1476
Towards understanding performa ...... spin states of iron complexes.
@en
P2093
Aiguo Zhong
Chunying Rong
Lee Bartolotti
Shixun Lian
P2860
P304
P356
10.1063/1.2378830
P407
P50
P577
2006-11-01T00:00:00Z