A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry (Q58010143)

Crossref

https://api.crossref.org/works/10.1007%2FS00775-006-0138-1

Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations

21 January 2018

1 reference

12 December 2020

Theoretical Study of the Fe(phen)2(NCS)2Spin-Crossover Complex with Reparametrized Density Functionals

1 reference

12 December 2020

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

1 reference

12 December 2020

Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculations

1 reference

12 December 2020

Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions

1 reference

12 December 2020

Spectroscopic and computational studies of the ATP:corrinoid adenosyltransferase (CobA) from Salmonella enterica: insights into the mechanism of adenosylcobalamin biosynthesis

1 reference

12 December 2020

(57)Fe Mössbauer isomer shifts of heme protein model systems: electronic structure calculations

1 reference

12 December 2020

The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2.

1 reference

12 December 2020

The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(L Bu)2]- (L2- and (L Bu)2-=benzene-1,2-dithiolates): an experimental and density functional theoretical study

1 reference

12 December 2020

Molecular and electronic structure of four- and five-coordinate cobalt complexes containing two o-phenylenediamine- or two o-aminophenol-type ligands at various oxidation levels: an experimental, density functional, and correlated ab initio study

1 reference

12 December 2020

Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals

1 reference

12 December 2020

Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes

1 reference

12 December 2020

Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems

1 reference

12 December 2020

Density functional study of the electric hyperfine interactions and the redox-structural correlations in the cofactor of nitrogenase. Analysis of general trends in (57)Fe isomer shifts

1 reference

12 December 2020

Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase.

1 reference

12 December 2020

Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanions

1 reference

12 December 2020

DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase

1 reference

12 December 2020

Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes: Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-

1 reference

12 December 2020

Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

1 reference

12 December 2020

Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studies

1 reference

12 December 2020

Mimicking the two-dimensional spectrochemical series using density functional computations

1 reference

12 December 2020

Mixed-valent [FeIV(mu-O)(mu-carboxylato)2FeIII]3+ core

1 reference

12 December 2020

Calculating absorption shifts for retinal proteins: computational challenges.

1 reference

12 December 2020

Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex

1 reference

12 December 2020

Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system

1 reference

12 December 2020

Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems

1 reference

12 December 2020

Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra

1 reference

12 December 2020

Spectroscopic and computational studies on [Ni(tmc)CH3]OTf: implications for Ni-methyl bonding in the A cluster of acetyl-CoA synthase.

1 reference

12 December 2020

Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods

1 reference

12 December 2020

An average-of-configuration method for using Kohn-Sham density functional theory in modeling ligand-field theory

1 reference

12 December 2020

Density functional and electrostatics study of oxidized and reduced ribonucleotide reductase; comparisons with methane monooxygenase.

1 reference

12 December 2020

Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations

1 reference

12 December 2020

Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes: Correlated Ab Initio and Density Functional Investigation of [Ni(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))

1 reference

12 December 2020

Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties

1 reference

12 December 2020

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

1 reference

12 December 2020

Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.

1 reference

12 December 2020

FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I).

1 reference

12 December 2020

Electronic Structure of Binuclear Mixed Valence Copper Azacryptates Derived from Integrated Advanced EPR and DFT Calculations

1 reference

12 December 2020

Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function

1 reference

12 December 2020

Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n= 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordinati

1 reference

12 December 2020