Theoretical bioinorganic chemistry: the electronic structure makes a difference.
about
Evolution of strategies to prepare synthetic mimics of carboxylate-bridged diiron protein active sitesCombined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamidesActivation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation.Carboxylate shifts steer interquinone electron transfer in photosynthesis.Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives.Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate DerivativesOxidative addition of carbon-carbon bonds with a redox-active bis(imino)pyridine iron complex.Catalytic hydrogenation activity and electronic structure determination of bis(arylimidazol-2-ylidene)pyridine cobalt alkyl and hydride complexesBiological applications of hybrid quantum mechanics/molecular mechanics calculation.High-frequency and high-field electron paramagnetic resonance (HFEPR): a new spectroscopic tool for bioinorganic chemistry.Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases.Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations.Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species.Electronic density response to molecular geometric changes from explicit electronic susceptibility calculations.Predicting hydration energies for multivalent ions.Redox communication within multinuclear iron-sulfur complexes related to electronic interplay in the active site of [FeFe]hydrogenase.Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory.Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster.Electronic and molecular structure relations in diiron compounds mimicking the [FeFe]-hydrogenase active site studied by X-ray spectroscopy and quantum chemistry.Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond.Reduction of Chemically Stable Multibonds: Nitrogenase-Like Biosynthesis of Tetrapyrroles.Electronic Structures of the Electron Transfer Series [M(bpy)3]n, [M(tpy)2]n, and [Fe(tbpy)3]n(M = Fe, Ru;n= 3+, 2+, 1+, 0, 1-): A Mössbauer Spectroscopic and DFT StudyNew Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics CalculationsElectronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores
P2860
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P2860
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@ast
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@en
type
label
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@ast
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@en
prefLabel
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@ast
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@en
P1476
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
@en
P2093
Frank Wennmohs
Shengfa Ye
P304
P356
10.1016/J.CBPA.2007.02.026
P577
2007-03-08T00:00:00Z