L. Noodleman
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L. Noodlemanchemistry Degrees
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Quantum Chemistry
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Chemistry
Why Is L. Noodleman Influential?
(Suggest an Edit or Addition)L. Noodleman's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Valence bond description of antiferromagnetic coupling in transition metal dimers (1981) (1809)
- Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates. (2004) (1345)
- Ligand spin polarization and antiferromagnetic coupling in transition metal dimers (1986) (717)
- Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters (1995) (531)
- Density-Functional Theory of Spin Polarization and Spin Coupling in Iron—Sulfur Clusters (1992) (420)
- Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory (1984) (374)
- The Xα valence bond theory of weak electronic coupling. Application to the low‐lying states of Mo2Cl84− (1979) (286)
- Why is tetrazole formation by addition of azide to organic nitriles catalyzed by zinc(II) salts? (2003) (286)
- Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. (2004) (262)
- Mechanisms of tetrazole formation by addition of azide to nitriles. (2002) (260)
- Models for ferredoxins: electronic structures of iron-sulfur clusters with one, two, and four iron atoms (1985) (197)
- DENSITY FUNCTIONAL/POISSON-BOLTZMANN CALCULATIONS OF REDOX POTENTIALS FOR IRON-SULFUR CLUSTERS (1994) (192)
- Broken symmetry analysis of spin coupling in iron-sulfur clusters (1988) (187)
- Calculation of Redox Potentials and pKa Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory (1996) (175)
- Density functional and reduction potential calculations of Fe4S4 clusters. (2003) (168)
- 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. (2004) (152)
- Incorporating solvation effects into density functional electronic structure calculations (1994) (130)
- FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I). (2001) (126)
- Structural, spectroscopic, and redox consequences of a central ligand in the FeMoco of nitrogenase: a density functional theoretical study. (2003) (105)
- Density Functional Study of the Valence-Tautomeric Interconversion Low-Spin [CoIII(SQ)(Cat)(phen)] ⇌ High-Spin [CoII(SQ)2(phen)] (1997) (100)
- Spin Densities and Spin Coupling in Iron-Sulfur Clusters: A New Analysis of Hyperfine Coupling Constants (1995) (96)
- A model for the spin states of high-potential iron-sulfur [Fe4S4]3+ proteins (1988) (93)
- Insights into properties and energetics of iron-sulfur proteins from simple clusters to nitrogenase. (2002) (92)
- Density functional calculation of pKa values and redox potentials in the bovine Rieske iron-sulfur protein (2002) (91)
- Incorporating Protein Environments in Density Functional Theory: A Self-Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase (1998) (90)
- Density functional methods applied to metalloenzymes (2003) (86)
- A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes. (2003) (80)
- Electronic structure of 2-Fe ferredoxin models by X.alpha. valence bond theory (1980) (79)
- Testing if the interstitial atom, X, of the nitrogenase molybdenum-iron cofactor is N or C: ENDOR, ESEEM, and DFT studies of the S = 3/2 resting state in multiple environments. (2007) (74)
- Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways (2006) (72)
- Incorporating solvation effects into density functional theory: Calculation of absolute acidities (1997) (69)
- Exchange coupling and resonance delocalization in reduced iron-sulfur [Fe4S4]+ and iron-selenium [Fe4Se4]+ clusters. 1. Basic theory of spin-state energies and EPR and hyperfine properties (1991) (67)
- Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential. (2011) (63)
- CuZn Superoxide Dismutase Geometry Optimization, Energetics, and Redox Potential Calculations by Density Functional and Electrostatic Methods. (1999) (62)
- A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional and electrostatics calculations. (2002) (61)
- A fluorogenic aryl fluorosulfate for intraorganellar transthyretin imaging in living cells and in Caenorhabditis elegans. (2015) (60)
- Symmetry breaking and ionization from symmetry equivalent inner shells and lone pairs in Xα theory (1982) (60)
- Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese-Oxo Dimer Complexes. (1997) (60)
- Toward a chemical mechanism of proton pumping by the B-type cytochrome c oxidases: application of density functional theory to cytochrome ba3 of Thermus thermophilus. (2008) (59)
- Exchange coupling and resonance delocalization in reduced iron-sulfur [Fe4S4]+ and iron-selenium [Fe4Se4]+ clusters. 2. A generalized nonlinear model for spin-state energies and EPR and hyperfine properties (1991) (56)
- Density functional studies of the ground- and excited-state potential-energy curves of stilbene cis-trans isomerization. (2002) (55)
- Symmetry and bonding in metalloporphyrins. A modern implementation for the bonding analyses of five- and six-coordinate high-spin iron(III)-porphyrin complexes through density functional calculation and NMR spectroscopy. (2003) (51)
- The determination of optical absorption intensities using the Xα scattered wave method (1976) (51)
- Selective naked-cluster cryophotochemistry and SCF-X.alpha.-SW calculations for copper (Cu2) and silver (Ag2) (1979) (50)
- Nornicotine aqueous aldol reactions: synthetic and theoretical investigations into the origins of catalysis. (2004) (50)
- Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations. (2002) (49)
- Density Functional Study on the Electronic Structures of Model Peroxidase Compounds I and II (1997) (49)
- Structural model studies for the peroxo intermediate P and the reaction pathway from P-->Q of methane monooxygenase using broken-symmetry density functional calculations. (2008) (49)
- DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase (2006) (48)
- Ligand-bound S = 1/2 FeMo-cofactor of nitrogenase: hyperfine interaction analysis and implication for the central ligand X identity. (2008) (48)
- Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls. (2009) (47)
- Structural Model Studies for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional Calculations. (2008) (47)
- Valence electron delocalization in polynuclear iron-sulfur clusters (1996) (46)
- Density Functional and Electrostatic Calculations of Manganese Superoxide Dismutase Active Site Complexes in Protein Environments. (1999) (46)
- Active site structure of class I ribonucleotide reductase intermediate X: a density functional theory analysis of structure, energetics, and spectroscopy. (2005) (46)
- Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes (2004) (44)
- Photoisomerization and proton transfer in photoactive yellow protein. (2003) (43)
- Modeling of palmitate transport in the heart (2004) (43)
- Analysis of the 57Fe Hyperfine Coupling Constants and Spin States in Nitrogenase P-Clusters (1994) (42)
- Magnetic studies of the high-potential protein model [Fe4S4(S-2,4,6-(iso-Pr)3C6H2)4]- in the [Fe4S4]3+ oxidized state (1990) (41)
- Metal substitution in the active site of nitrogenase MFe7S9 (M = Mo4+, V3+, Fe3+) (2002) (38)
- FeMo cofactor of nitrogenase: energetics and local interactions in the protein environment (2002) (37)
- LCAO X.alpha. calculation of the magnetic exchange interactions in a manganese MnIVMn3III cubane complex: relevance to the water oxidation center of photosystem II (1992) (36)
- DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase. (2003) (36)
- Theoretical examination of Mg(2+)-mediated hydrolysis of a phosphodiester linkage as proposed for the hammerhead ribozyme. (2003) (35)
- Sulfur [18F]Fluoride Exchange Click Chemistry Enabled Ultrafast Late-Stage Radiosynthesis. (2021) (34)
- Density functional study of the mechanism of a tyrosine phosphatase: I. Intermediate formation. (2002) (34)
- Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron–Copper Dinuclear Complex (2014) (32)
- Density‐functional calculations of spin coupling in [Fe4S4]3+ clusters (1995) (32)
- Binding modes for the first coupled electron and proton addition to FeMoco of nitrogenase. (2002) (31)
- Broken symmetry effects in the He(I) valence photoelectron spectrum of Se(CN)2 (1982) (31)
- A density functional evaluation of an Fe(III)-Fe(IV) model diiron cluster: comparisons with ribonucleotide reductase intermediate X. (2003) (30)
- Density functional theory study of the intramolecular [2 + 3] cycloaddition of azide to nitriles. (2003) (29)
- DENSITY-FUNCTIONAL AND ELECTROSTATIC CALCULATIONS FOR A MODEL OF A MANGANESE SUPEROXIDE DISMUTASE ACTIVE SITE IN AQUEOUS SOLUTION (1996) (29)
- Spin coupling in Roussin's red and black salts. (2010) (29)
- Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states. (2010) (29)
- Geometric and electrostatic study of the [4Fe-4S] cluster of adenosine-5'-phosphosulfate reductase from broken symmetry density functional calculations and extended X-ray absorption fine structure spectroscopy. (2011) (25)
- Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins (2002) (25)
- Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X. (2006) (23)
- DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductase. (2011) (23)
- A study of the core electron binding energies of ozone by x-ray photoelectron spectroscopy and the Xα scattered wave method (1977) (23)
- Using antibodies to perturb the coordination sphere of a transition metal complex (1996) (22)
- Characterization of [4Fe-4Se]2+/3+ high-potential iron−sulfur protein from Chromatium vinosum (1988) (22)
- Experimental and DFT studies: novel structural modifications greatly enhance the solvent sensitivity of live cell imaging dyes. (2007) (21)
- Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study (2010) (21)
- Density functional studies of oxidized and reduced methane monooxygenase. Optimized geometries and exchange coupling of active site clusters. (2001) (20)
- DFT calculations of comparative energetics and ENDOR/Mössbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X. (2009) (20)
- Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods. (2006) (19)
- Density functional study for the bridged dinuclear center based on a high-resolution X-ray crystal structure of ba3 cytochrome c oxidase from Thermus thermophilus. (2013) (18)
- On the role of the conserved aspartate in the hydrolysis of the phosphocysteine intermediate of the low molecular weight tyrosine phosphatase. (2004) (18)
- Energetics of oxidized and reduced methane monooxygenase active site clusters in the protein environment. (2001) (18)
- Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems (2004) (18)
- The circumsphere as a tool to assess distortion in [4Fe-4S] atom clusters (2003) (17)
- Trimethylamine, trisilylamine, and trigermylamine: a comparative study of ionization energies, charge distribution, and bonding (1979) (16)
- The electronic structure of tetraphosphorus trisulphide (1977) (16)
- Modeling the MoFe nitrogenase system with broken symmetry density functional theory. (2011) (15)
- Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Properties in ba3Thermus thermophilus (2015) (15)
- Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition (2014) (15)
- Density functional study of a micro-1,1-carboxylate bridged Fe(III)-O-Fe(IV) model complex. 2. Comparison with ribonucleotide reductase intermediate X. (2004) (14)
- Water exit pathways and proton pumping mechanism in B-type cytochrome c oxidase from molecular dynamics simulations. (2016) (14)
- A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus. (2016) (13)
- Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron–Sulfur Enzyme in Pathogenic Bacteria (2015) (13)
- X.alpha. scattered-wave calculations of the electronic structures of sulfur dioxide and sulfuryl fluoride. Relationship to .pi. bonding in the cyclic phosphazenes (1978) (11)
- Local density of states calculated with the Xα scattered wave method for some clusters of silver atoms (1977) (11)
- Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field (2016) (11)
- Mössbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics study. (2011) (10)
- The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study (2015) (10)
- Phthalate Dioxygenase Reductase (2006) (9)
- Xα scattered wave calculations for the adsorption of iodine atoms on the (111) surface of silver (1976) (9)
- Electronic structure in broken space- and spin- symmetry : applications to Fe-s proteins and clusters (1989) (9)
- Xα scattered wave calculations of the ionisation energies of N3P3F6 and N4P4F8 (1977) (8)
- Density functional and electrostatics study of oxidized and reduced ribonucleotide reductase; comparisons with methane monooxygenase (2002) (8)
- Electronic Structure Calculations: Density Functional Methods for Spin Polarization, Charge Transfer, and Solvent Effects in Transition Metal Complexes (1998) (8)
- Stereoelectronic Effects in Stabilizing Protein–N-Glycan Interactions Revealed by Experiment and Machine Learning (2021) (8)
- A Water Dimer Shift Activates a Proton Pumping Pathway in the PR → F Transition of ba3 Cytochrome c Oxidase. (2018) (8)
- Iron–Sulfur Clusters: Properties and Functions (2008) (6)
- 2.39 – Density Functional Theory (2003) (6)
- Isotropic Proton Hyperfine Coupling in High Potential [Fe4S4]3+ Models (1995) (6)
- A Water Molecule Residing in the Fea33+···CuB2+ Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study (2020) (6)
- Temperature-dependent behavior of protein-chromophore interactions: a theoretical study of a blue fluorescent antibody. (2003) (5)
- Multiple reactive immunization towards the hydrolysis of organophosphorus nerve agents: hapten design and synthesis. (2001) (5)
- Ionization energies and electronic structure of N3P3Cl6 as determined by UV photoelectron spectroscopy and the Xα scattered wave method (1978) (4)
- DFT Fea3-O/O-O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase. (2019) (4)
- Metal substitution in the active site of nitrogenase MFe(7)S(9) (M = Mo(4+), V(3+), Fe(3+)). (2002) (4)
- Metalloproteins: Mapping elusive electron density. (2016) (4)
- Coupled transport of electrons and protons in a bacterial cytochrome c oxidase-DFT calculated properties compared to structures and spectroscopies. (2020) (4)
- EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis. (2014) (3)
- Integrated phenomenology of transport, permeation, and metabolic reactions in the heart (1987) (3)
- Broken Symmetry States of Iron—Sulfur Clusters (2009) (3)
- Fe(CO)4XXX radical anion: theoretical study of the electronic structure and magnetic properties (1991) (3)
- Modern Computational Approaches to Modeling Polynuclear Transition Metal Complexes (2000) (3)
- Exchange Coupling and Resonance Delocalization in Reduced (Fe4S4)+ and (Fe4Se4)+ Clusters. Part 2. A Generalized Nonlinear Model for Spin‐ State Energies and EPR and Hyperfine Properties (1991) (2)
- Density functional calculations of redox potentials for FeS clusters including solvation effects (1993) (2)
- [18F]SuFEx Click Chemistry Enabled Ultrafast Late-stage Radiosynthesis (2020) (2)
- The cytochrome b lysine 329 residue is critical for ubihydroquinone oxidation and proton release at the Qo site of bacterial cytochrome bc1. (2019) (2)
- Orbital Interactions, Electron Delocalization and Spin Coupling in Iron‐Sulfur Clusters (1996) (1)
- ChemInform Abstract: Exchange Coupling and Resonance Delocalization in Reduced (Fe4S4)+ and (Fe4Se4)+ Clusters. Part 1. Basic Theory of Spin-State Energies and EPR and Hyperfine Properties (1991) (1)
- Correction to Density Functional Theory Calculations on Mössbauer Parameters of Nonheme Iron Nitrosyls (2011) (1)
- Fe4S4 clusters as small molecule catalysts (2018) (1)
- Broken Symmetry States of Iron—Sulfur Clusters (2009) (1)
- 3. From the quantum chemistry of iron-sulfur clusters to redox energetics and reaction pathways in metalloenzymes (2017) (1)
- Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment (1997) (1)
- Click Chemistry Expedited Radiosynthesis: Sulfur [18F]fluoride Exchange of Aryl Fluorosulfates (2019) (1)
- Local density functional approaches to spin coupling in transition metal clusters (1991) (0)
- DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase (2022) (0)
- Mössbauer Property Calculations on Fea33+∙∙∙H2O∙∙∙CuB2+ Dinuclear Center Models of the Resting Oxidized as-Isolated Cytochrome c Oxidase. (2022) (0)
- C2/3 A redox coupled proton pumping mechanism for the B-type cytochrome c oxidases: Density functional studies of the ba3-oxidase from Thermus thermophilus (2008) (0)
- Spin coupling and electron delocalization in mixed-valence iron−sulfur clusters (1989) (0)
- Strucutre of the oxidized Hipip from thermochromatium tepidum at 1.4 angstrom resolution (2006) (0)
- Correlation between calculated fermi contact spin densities and experimental contact shifts of paramagnetic iron-porphyrins. A novel approach to the electronic structure of intermediate-spin iron(II) porphyrin (2003) (0)
- Electronic structure and magnetic properties of [Fe4S4]3+,2+ and [ZNFE3S4]3+,2+,1+ clusters (1989) (0)
- A theoretical study of a blue fluorescent antibody and trans-stilbene (2004) (0)
- Broken Symmetry Analysis of Spin Coupling in Iron-Sulfur Clusters. (1988) (0)
- Use of Density Functional Theory calculations in the development of a novel mechanism for proton pumping by the B‐type cytochrome c oxidases: The cytochrome ba3 from Thermus thermophilus (2007) (0)
- Pathways and protonation states in the mechanism of protein tyrosine phosphatase: a study using combined macroscopic and quantum-mechanical models (2003) (0)
- Comparison of Calculations with Experimental ENDOR and Paramagnetic (1995) (0)
- Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective (2015) (0)
- Analysis of isotropic hyperfine parameters for mononuclear, dinuclear and polynuclear FES clusters. (1993) (0)
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