Louis Noodleman

Overview

Best Publications

• Valence bond description of antiferromagnetic coupling in transition metal dimers

  Louis Noodleman

  3014
  Citations

• Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates.

  Fahmi Himo;Timothy Lovell;Robert Hilgraf;Vsevolod V Rostovtsev

  2489
  Citations

• Ligand spin polarization and antiferromagnetic coupling in transition metal dimers

  Louis Noodleman;Louis Noodleman;Ernest R. Davidson;Ernest R. Davidson

  1163
  Citations

• Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters

  L. Noodleman;C.Y. Peng;D.A. Case;J.-M. Mouesca

  958
  Citations

• Density-Functional Theory of Spin Polarization and Spin Coupling in Iron—Sulfur Clusters

  Louis Noodleman;David A. Case

  772
  Citations

• Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory

  Louis Noodleman;Evert Jan Baerends

  642
  Citations

• The Xα valence bond theory of weak electronic coupling. Application to the low‐lying states of Mo2Cl84−

  Louis Noodleman;Joe G. Norman

  530
  Citations

• Why is tetrazole formation by addition of azide to organic nitriles catalyzed by zinc(II) salts

  Fahmi Himo;Z. P. Demko;L. Noodleman;K. B. Sharpless

  489
  Citations

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

  Louis Noodleman;Timothy Lovell;Wen-Ge Han;Jian Li

  418
  Citations

• Mechanisms of tetrazole formation by addition of azide to nitriles.

  Fahmi Himo;Zachary P Demko;Louis Noodleman;K Barry Sharpless

  418
  Citations

• DENSITY FUNCTIONAL/POISSON-BOLTZMANN CALCULATIONS OF REDOX POTENTIALS FOR IRON-SULFUR CLUSTERS

  Jean-Marie Mouesca;Jun L. Chen;Louis Noodleman;Donald Bashford

  366
  Citations

• MODELS FOR FERREDOXINS: ELECTRONIC STRUCTURES OF IRON-SULFUR CLUSTERS WITH ONE, TWO, AND FOUR IRON ATOMS

  L. Noodleman;J. G. Jun. Norman;J. H. Osborne;A. Aizman

  365
  Citations

• Calculation of Redox Potentials and pKa Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory

  Jian Li;Cindy L. Fisher;Jun L. Chen;and Donald Bashford

  312
  Citations

• Broken symmetry analysis of spin coupling in iron-sulfur clusters

  Louis. Noodleman;David A. Case;Arie. Aizman

  275
  Citations

• Density Functional and Reduction Potential Calculations of Fe4S4 Clusters

  Rhonda A Torres;Timothy Lovell;Louis Noodleman;David A Case

  273
  Citations

• FeMo Cofactor of Nitrogenase: A Density Functional Study of States MN, MOX, MR, and MI

  Timothy Lovell;Jian Li;Tiqing Liu;David A. Case

  209
  Citations

• Structural, spectroscopic, and redox consequences of a central ligand in the FeMoco of nitrogenase: a density functional theoretical study.

  Timothy Lovell;Tiqing Liu;David A. Case;L. Noodleman

  204
  Citations

• Incorporating solvation effects into density functional electronic structure calculations

  Jun L. Chen;Louis Noodleman;David A. Case;Donald Bashford

  202
  Citations

• Density Functional Study of the Valence-Tautomeric Interconversion Low-Spin [CoIII(SQ)(Cat)(phen)] ⇌ High-Spin [CoII(SQ)2(phen)]

  David M. Adams;Louis Noodleman;David N. Hendrickson

  200
  Citations

• 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

  Sebastian Sinnecker;T. Frank Neese;Louis Noodleman;Wolfgang Lubitz

  189
  Citations