Published in J Inorg Biochem on February 28, 2006
Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena. J Biol Inorg Chem (2006) 1.05
Spectroscopic description of an unusual protonated ferryl species in the catalase from Proteus mirabilis and density functional theory calculations on related models. Consequences for the ferryl protonation state in catalase, peroxidase and chloroperoxidase. J Biol Inorg Chem (2007) 0.81
Catalytic generation of N2O3 by the concerted nitrite reductase and anhydrase activity of hemoglobin. Nat Chem Biol (2007) 2.30
"True" iron(V) and iron(VI) porphyrins: a first theoretical exploration. J Am Chem Soc (2002) 1.31
Electronic absorption, resonance Raman, and electrochemical studies of planar and saddled copper(III) meso-triarylcorroles. Highly substituent-sensitive Soret bands as a distinctive feature of high-valent transition metal corroles. J Am Chem Soc (2002) 1.16
DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional. J Phys Chem B (2007) 0.92
Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls. Inorg Chem (2009) 0.91
Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals. J Phys Chem B (2009) 0.90
Copper corroles are inherently saddled. Inorg Chem (2009) 0.87
Not innocent: verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole. J Phys Chem B (2008) 0.86
Electronic structure and FeNO conformation of nonheme iron-thiolate-NO complexes: an experimental and DFT study. J Am Chem Soc (2007) 0.86
Do nonplanar distortions of porphyrins bring about strongly red-shifted electronic spectra? Controversy, consensus, new developments, and relevance to chelatases. J Am Chem Soc (2002) 0.86
Toward modeling H-NOX domains: a DFT study of heme-NO complexes as hydrogen bond acceptors. Inorg Chem (2005) 0.86
Forensic anthropology casework-essential methodological considerations in stature estimation. J Forensic Nurs (2012) 0.86
Theoretical evidence favoring true iron(V)-oxo corrole and corrolazine intermediates. Inorg Chem (2006) 0.86
Symmetry-breaking phenomena in metalloporphyrin pi-cation radicals. J Am Chem Soc (2002) 0.86
Hemoglobin as a nitrite anhydrase: modeling methemoglobin-mediated N2O3 formation. Chemistry (2011) 0.85
Copper beta-Octakis(trifluoromethyl)corroles: new paradigms for ligand substituent effects in transition metal complexes. Inorg Chem (2008) 0.85
Spin-state energetics and spin-crossover behavior of pseudotetrahedral cobalt(III)-imido complexes. The role of the tripodal supporting ligand. Inorg Chem (2007) 0.85
A quantile-based method for association mapping of quantitative phenotypes: an application to rheumatoid arthritis phenotypes. BMC Proc (2009) 0.84
Modeling side-on NO coordination to type 2 copper in nitrite reductase: structures, energetics, and bonding. J Am Chem Soc (2005) 0.83
The structural chemistry of metallocorroles: combined X-ray crystallography and quantum chemistry studies afford unique insights. Acc Chem Res (2012) 0.81
Understanding the unusually straight: a search for MO insights into linear {FeNO}(7) units. J Phys Chem B (2010) 0.81
Synthesis and molecular structure of gold triarylcorroles. Inorg Chem (2011) 0.80
Electronic structure of high-valent transition metal corrolazine complexes. The young and innocent? J Am Chem Soc (2002) 0.80
Biliverdine-based metalloradicals: sterically enhanced noninnocence. Inorg Chem (2006) 0.80
Spin coupling in Roussin's red and black salts. Chemistry (2010) 0.80
Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential. J Chem Theory Comput (2011) 0.79
Beta-octafluorocorroles. J Am Chem Soc (2003) 0.79
Nonplanar, noninnocent, and chiral: a strongly saddled metallocorrole. Inorg Chem (2010) 0.78
Undecaphenylcorroles. Inorg Chem (2012) 0.78
The challenge of being straight: explaining the linearity of a low-spin [FeNO]7 unit in a tropocoronand complex. Inorg Chem (2005) 0.78
Trigonal bipyramidal iron(III) and manganese(III) oxo, sulfido, and selenido complexes. An electronic-structural overview. J Inorg Biochem (2006) 0.77
Correlation between the FeNO angle and d-p mixing in {FeNO}7 complexes. Inorg Chem (2011) 0.77
Electronic structure of a paramagnetic {MNO}6 complex: MnNO 5,5-tropocoronand. Inorg Chem (2010) 0.77
When being straight bends rules: a rationale for the linear FeNO unit in the low-spin square-pyramidal {FeNO}7 tetracyanonitrosylferrate(2-) anion. J Inorg Biochem (2006) 0.77
Electronic structure of an iron-porphyrin-nitrene complex. Inorg Chem (2010) 0.77
Low-energy states of manganese-oxo corrole and corrolazine: multiconfiguration reference ab initio calculations. Inorg Chem (2012) 0.76
Molecular structure and conformation of dinitrosylheme. J Am Chem Soc (2003) 0.76
Iron(III)-nitro porphyrins: theoretical exploration of a unique class of reactive molecules. Inorg Chem (2006) 0.76
Theoretical perspectives on bioinorganic chemistry. Part II. Non-heme metalloenzymes. Curr Opin Chem Biol (2002) 0.75
Electronic structure of cis-Mo(P)(NO)2, where P is a porphyrin: an organometallic perspective of metalloporphyrin-NO complexes. J Inorg Biochem (2005) 0.75
Corrole as a binucleating ligand: preparation, molecular structure and density functional theory study of diboron corroles. J Am Chem Soc (2008) 0.75
DFT survey of monoboron and diboron corroles: regio- and stereochemical preferences for a constrained, low-symmetry macrocycle. Dalton Trans (2008) 0.75
Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape. Inorg Chem (2015) 0.75
Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh. J Inorg Biochem (2011) 0.75
Synthesis and reactivity studies of a tin(II) corrole complex. Inorg Chem (2014) 0.75
Understanding the unexpected linearity of the trans-{Mn(NO)2}8 unit in a phthalocyanine complex: some thoughts on dinitrosylheme intermediates in biology. J Inorg Biochem (2005) 0.75
Reductive coupling and protonation leading to diboron corroles with a B-H-B bridge. Dalton Trans (2010) 0.75
DFT at its best: metal- versus ligand-centered reduction in nickel hydroporphyrins. J Phys Chem B (2008) 0.75
Platinum corroles. Chem Commun (Camb) (2014) 0.75
Stereochemical diversity of {MNO}(10) complexes: molecular orbital analyses of nickel and copper nitrosyls. Inorg Chem (2014) 0.75
Corroles cannot ruffle. Inorg Chem (2011) 0.75
Stature estimation from inter-anterior superior iliac spinous distance: some technical considerations. J Forensic Leg Med (2011) 0.75
Iron porphyrin dications with neutral axial ligands: DFT calculations delineate similarities with heme protein compound II intermediates. J Phys Chem B (2011) 0.75
A DFT overview of high-valent iron, cobalt and nickel tetraamidomacrocyclic ligand (TAML) complexes: the end of innocence? J Inorg Biochem (2006) 0.75
Oxidative metalation as a route to size-mismatched macrocyclic complexes: osmium corroles. Angew Chem Int Ed Engl (2014) 0.75
Models of the ox1 state of methylcoenzyme M reductase: where are the electrons? Chemistry (2008) 0.75
Density functional theory calculations on ruthenium(IV) bis(amido) porphyrins: search for a broader perspective of heme protein compound II intermediates. J Phys Chem B (2010) 0.75
Stable eight-coordinate iron(III/II) complexes. Inorg Chem (2010) 0.75
Cryptic noninnocence: FeNO corroles in a new light. Dalton Trans (2015) 0.75
Benzoannelation stabilizes the d(xy)1 state of low-spin iron(III) porphyrinates. Inorg Chem (2011) 0.75
Spin states at a tipping point: what determines the dz2(1) ground state of nickel(III) tetra(tbutyl)porphyrin dicyanide? J Phys Chem B (2008) 0.75
Sex differences in fingerprint ridge density--causes and further observations. J Forensic Leg Med (2010) 0.75
Mono- and diboron corroles: factors controlling stoichiometry and hydrolytic reactivity. Inorg Chem (2014) 0.75