Published in J Phys Chem B on November 27, 2008
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
Electronic structure and FeNO conformation of nonheme iron-thiolate-NO complexes: an experimental and DFT study. J Am Chem Soc (2007) 0.86
Symmetry-breaking phenomena in metalloporphyrin pi-cation radicals. J Am Chem Soc (2002) 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
Forensic anthropology casework-essential methodological considerations in stature estimation. J Forensic Nurs (2012) 0.86
Toward modeling H-NOX domains: a DFT study of heme-NO complexes as hydrogen bond acceptors. Inorg Chem (2005) 0.86
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
Theoretical evidence favoring true iron(V)-oxo corrole and corrolazine intermediates. Inorg Chem (2006) 0.86
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
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
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
Discovery of chiral cyclopropyl dihydro-alkylthio-benzyl-oxopyrimidine (S-DABO) derivatives as potent HIV-1 reverse transcriptase inhibitors with high activity against clinically relevant mutants. J Med Chem (2009) 0.82
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
Different selection patterns of resistance and cross-resistance to HIV-1 agents targeting CCR5. J Antimicrob Chemother (2010) 0.80
Signal modulation as a mechanism for handicap disposal. Anim Behav (2012) 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
Beta-octafluorocorroles. J Am Chem Soc (2003) 0.79
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
Undecaphenylcorroles. Inorg Chem (2012) 0.78
Nonplanar, noninnocent, and chiral: a strongly saddled metallocorrole. Inorg Chem (2010) 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
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
Correlation between the FeNO angle and d-p mixing in {FeNO}7 complexes. Inorg Chem (2011) 0.77
Trigonal bipyramidal iron(III) and manganese(III) oxo, sulfido, and selenido complexes. An electronic-structural overview. J Inorg Biochem (2006) 0.77
Electronic structure of an iron-porphyrin-nitrene complex. Inorg Chem (2010) 0.77
Electronic structure of a paramagnetic {MNO}6 complex: MnNO 5,5-tropocoronand. 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
Towards novel S-DABOC inhibitors: synthesis, biological investigation, and molecular modeling studies. Bioorg Med Chem Lett (2008) 0.76
Iron(III)-nitro porphyrins: theoretical exploration of a unique class of reactive molecules. Inorg Chem (2006) 0.76
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
Electronic ménages a trois: a molecular orbital perspective of protonated ferryl intermediates and synthetic models. J Inorg Biochem (2006) 0.75
Theoretical perspectives on bioinorganic chemistry. Part II. Non-heme metalloenzymes. Curr Opin Chem Biol (2002) 0.75
Reductive coupling and protonation leading to diboron corroles with a B-H-B bridge. Dalton Trans (2010) 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
Platinum corroles. Chem Commun (Camb) (2014) 0.75
Corroles cannot ruffle. Inorg Chem (2011) 0.75
New nitrogen containing substituents at the indole-2-carboxamide yield high potent and broad spectrum indolylarylsulfone HIV-1 non-nucleoside reverse transcriptase inhibitors. J Med Chem (2012) 0.75
Stature estimation from inter-anterior superior iliac spinous distance: some technical considerations. J Forensic Leg Med (2011) 0.75
Models of high-valent intermediates of non-heme diiron alkane monooxygenases: electronic structure of a bis(micro-oxo)diron(IV) complex with locally low-spin metal centers. Angew Chem Int Ed Engl (2004) 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
Mapping the d-d excited-state manifolds of transition metal beta-diiminato-imido complexes. Comparison of density functional theory and CASPT2 energetics. J Phys Chem A (2008) 0.75
Stereochemical diversity of {MNO}(10) complexes: molecular orbital analyses of nickel and copper nitrosyls. Inorg Chem (2014) 0.75
Oxidative metalation as a route to size-mismatched macrocyclic complexes: osmium corroles. Angew Chem Int Ed Engl (2014) 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
A DFT overview of high-valent iron, cobalt and nickel tetraamidomacrocyclic ligand (TAML) complexes: the end of innocence? J Inorg Biochem (2006) 0.75
Models of the ox1 state of methylcoenzyme M reductase: where are the electrons? Chemistry (2008) 0.75
Stable eight-coordinate iron(III/II) complexes. Inorg Chem (2010) 0.75
Benzoannelation stabilizes the d(xy)1 state of low-spin iron(III) porphyrinates. Inorg Chem (2011) 0.75
Cryptic noninnocence: FeNO corroles in a new light. Dalton Trans (2015) 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
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
Mono- and diboron corroles: factors controlling stoichiometry and hydrolytic reactivity. Inorg Chem (2014) 0.75
2-(Alkyl/aryl)amino-6-benzylpyrimidin-4(3H)-ones as inhibitors of wild-type and mutant HIV-1: enantioselectivity studies. J Med Chem (2012) 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
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