Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes.
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Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450.Gaining insight into the chemistry of lipoxygenases: a computational investigation into the catalytic mechanism of (8R)-lipoxygenase.Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: the case of the nonheme iron enzyme 8R-LOX.O2 binding to heme is strongly facilitated by near-degeneracy of electronic states.Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis.A density functional theory protocol for the calculation of redox potentials of copper complexes.A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation.Towards quantifying the role of exact exchange in predictions of transition metal complex properties.5-Aminotetrazole induces spin crossover in iron(III) pentadentate Schiff base complexes: experimental and theoretical investigations.Application of Density Functional and Density Functional Based Ligand Field Theory to Spin StatesA density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metalsTheoretical Prediction of Spin-Crossover at the Molecular Level
P2860
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P2860
Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Correcting Systematic Errors i ...... or Transition Metal Complexes.
@en
type
label
Correcting Systematic Errors i ...... or Transition Metal Complexes.
@en
prefLabel
Correcting Systematic Errors i ...... or Transition Metal Complexes.
@en
P356
P1476
Correcting Systematic Errors i ...... or Transition Metal Complexes.
@en
P2093
Richard A Friesner
Thomas F Hughes
P356
10.1021/CT100359X
P577
2010-12-07T00:00:00Z