Electron-nuclear double resonance spectroscopy (and electron spin-echo envelope modulation spectroscopy) in bioinorganic chemistry
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March 2003 |
Linear Correlation between 1 H and 13 C Chemical Shifts of Ferriheme Proteins and Model Ferrihemes
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February 2011 |
Electronic Structure and Dynamics of Nitrosyl Porphyrins
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July 2010 |
Copperdioxygen complexes: Functional models for proteins
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January 1998 |
Photochemical hydrogen production with molecular devices comprising a zinc porphyrin and a cobaloxime catalyst
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March 2012 |
Zero-field splitting in metal complexes
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May 2004 |
Transverse and longitudinal Zeeman effect on [tetraphenylphosphonium tetrachloroferrate(1-)]: assignment of the ligand field transitions and the origin of the 6A1 ground-state zero-field splitting
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March 1989 |
Magnetic circular dichroism determination of zero-field splitting in chloro(meso-tetraphenylporphinato)iron(III)
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April 1983 |
Quantum Tunneling of Magnetization and Related Phenomena in Molecular Materials
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January 2003 |
Physical Techniques for the Investigation of Molecular Magnetic Clusters
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October 2000 |
Multi-frequency, high-field EPR as a powerful tool to accurately determine zero-field splitting in high-spin transition metal coordination complexes
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September 2006 |
Magnetic Excitations in Metalloporphyrins by Inelastic Neutron Scattering: Determination of Zero-Field Splittings in Iron, Manganese, and Chromium Complexes
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December 2013 |
Far‐Infrared Magnetic Resonance in Fe(III) and Mn(III) Porphyrins, Myoglobin, Hemoglobin, Ferrichrome A, and Fe(III) Dithiocarbamates
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May 1971 |
Correlations of axial ligand field strength and zero-field splittings in the carbon-13 NMR spectra of five- and six-coordinate high-spin iron(III) porphyrin complexes
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January 1983 |
Comparative study of Mössbauer spectra of iron( III ) complexes of para-substituted tetraphenylporphyrins. Electronic effects of substituents and axial ligands
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January 1996 |
Magnetic susceptibility, anisotropy, low temperature magnetisation and zero field splitting in tetraphenylporphynato iron(III) bromide
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December 1979 |
Thermomagnetic analysis of hemin and related compounds
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September 1969 |
Effect of axial interaction in high-spin iron(III) porphyrins. Paramagnetic anisotropy and zero-field splitting in (tetraphenylporphyrin)iron(III) thiocyanate and iodide
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September 1981 |
Far-infrared studies on hemin and hemin-like complexes
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March 1971 |
Magnetic Cluster Excitations
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July 2010 |
Inelastic Neutron Scattering and Magnetic Susceptibilities of the Single-Molecule Magnets [Mn 4 O 3 X(OAc) 3 (dbm) 3 ] (X = Br, Cl, OAc, and F): Variation of the Anisotropy along the Series
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December 2000 |
Inelastic Neutron Scattering Study of Electron Reduction in Mn 12 Derivatives
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February 2005 |
Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated Compounds
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July 2009 |
Magnetic properties of the quasisquare lattice antiferromagnet CuF (H O) (pyz) (pyz pyrazine) investigated by neutron scattering
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August 2012 |
Spectroscopic and Structural Characterization of the [Fe(imidazole) 6 ] 2+ Cation
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September 2003 |
Quantized antiferromagnetic spin waves in the molecular Heisenberg ring
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January 2010 |
The new cold neutron chopper spectrometer at the Spallation Neutron Source: Design and performance
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August 2011 |
On the preparation of metalloporphyrins
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July 1970 |
Intermolecular Interactions in Solid-State Metalloporphyrins and Their Impacts on Crystal and Molecular Structures
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October 2014 |
Preparation and molecular stereochemistry of fluoro(meso-tetraphenylporphinato)iron(III)
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July 1981 |
Monte Carlo indexing with McMaille
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September 2004 |
Crystal structure of Bromo(tetraphenylporphyrin)iron(III)
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January 1977 |
An unusual methylene aziridine refined in P 2 1 / c and the nonstandard setting P 2 1 / n
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November 2009 |
Molecular stereochemistry of iodo(meso-tetraphenylporphinato)iron(III)
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March 1979 |
Molecular Spin Clusters: New Synthetic Approaches and Neutron Scattering Studies
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September 2003 |
DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
- Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming
-
Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6
https://doi.org/10.6028/jres.114.025
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November 2009 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
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May 2008 |
The CASSCF state interaction method
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February 1989 |
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
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December 2001 |
Introduction of n -electron valence states for multireference perturbation theory
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June 2001 |
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
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November 2002 |
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
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September 2004 |
Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach
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February 2006 |
The ORCA program system: The ORCA program system
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June 2011 |
Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
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August 2011 |
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
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January 2005 |
First-principles calculations of zero-field splitting parameters
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July 2006 |
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
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August 1992 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Do the ``Ligand Field'' Parameters in Lanthanides Represent Weak Covalent Bonding?
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September 1963 |
The angular overlap model, an attempt to revive the ligand field approaches
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January 1965 |
A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions
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book
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January 2011 |
A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron( ii ) complexes with single-molecule magnet behavior
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January 2013 |
Hints for the Control of Magnetic Anisotropy in Molecular Materials
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July 2001 |
Electronic Structure of Four-Coordinate C 3 v Nickel(II) Scorpionate Complexes: Investigation by High-Frequency and -Field Electron Paramagnetic Resonance and Electronic Absorption Spectroscopies
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October 2006 |
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis
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June 2012 |
Calculation of spin-orbit coupling within the LFDFT: Applications to [NiX4]2? (X?F?, Cl?, Br?, I?)
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January 2005 |
Synthesis, Characterization and Spectral Properties of Substituted Tetraphenylporphyrin Iron Chloride Complexes
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April 2011 |