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Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates

Journal of the American Chemical Society, 2005-01, Vol.127 (1), p.210-216

2005

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Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?

Journal of the American Chemical Society, 2003-08, Vol.125 (33), p.9983-9987

2003

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Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

Chemical reviews, 2004-02, Vol.104 (2), p.459-508

2004

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Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles

Journal of the American Chemical Society, 2002-10, Vol.124 (41), p.12210-12216

2002

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Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

Journal of the American Chemical Society, 2003-07, Vol.125 (27), p.8377-8383

2003

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FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I)

Journal of the American Chemical Society, 2001-12, Vol.123 (49), p.12392-12410

2001

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Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Current Opinion in Chemical Biology, 2002-04, Vol.6 (2), p.259-273

2002

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Density functional methods applied to metalloenzymes

Coordination chemistry reviews, 2003, Vol.238, p.211-232

2003

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

Coordination chemistry reviews, 1995-10, Vol.144, p.199-244

1995

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A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

Chemphyschem, 2003-10, Vol.4 (10), p.1084-1094

2003

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Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (16), p.3545-3555

2004

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Spin Densities and Spin Coupling in Iron-Sulfur Clusters: A New Analysis of Hyperfine Coupling Constants

Inorganic chemistry, 1995-08, Vol.34 (17), p.4347-4359

1995

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Density Functional Studies of Oxidized and Reduced Methane Monooxygenase. Optimized Geometries and Exchange Coupling of Active Site Clusters

Inorganic chemistry, 2001-09, Vol.40 (20), p.5251-5266

2001

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Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a Mn III /Mn IV Model Compound

Journal of the American Chemical Society, 2004-03, Vol.126 (8), p.2613-2622

2004

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Energetics of Oxidized and Reduced Methane Monooxygenase Active Site Clusters in the Protein Environment

Inorganic chemistry, 2001-09, Vol.40 (20), p.5267-5278

2001

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Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-09, Vol.106 (37), p.8757-8761

2002

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Theoretical Examination of Mg2+-Mediated Hydrolysis of a Phosphodiester Linkage as Proposed for the Hammerhead Ribozyme

Journal of the American Chemical Society, 2003-08, Vol.125 (32), p.9861-9867

2003

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Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese−Oxo Dimer Complexes

Inorganic chemistry, 1997-03, Vol.36 (6), p.1198-1217

1997

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Density Functional and Reduction Potential Calculations of Fe4S4 Clusters

Journal of the American Chemical Society, 2003-02, Vol.125 (7), p.1923-1936

2003

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Incorporating solvation effects into density functional theory: Calculation of absolute acidities

International journal of quantum chemistry, 1997, Vol.61 (2), p.207-217

1997

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FeMo Cofactor of Nitrogenase: A Density Functional Study of States M N , M OX , M R , and M I

Journal of the American Chemical Society, 2001-12, Vol.123 (49), p.12392-12410

2001

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Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy

Journal of the American Chemical Society, 2005-11, Vol.127 (45), p.15778-15790

2005

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Multiple reactive immunization towards the hydrolysis of organophosphorus nerve agents: hapten design and synthesis

Bioorganic & medicinal chemistry, 2001-12, Vol.9 (12), p.3185-3195

2001

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Density functional calculation of pK a values and redox potentials in the bovine Rieske iron-sulfur protein

Journal of biological inorganic chemistry, 2002-06, Vol.7 (6), p.632-639

2002

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Nornicotine Aqueous Aldol Reactions: Synthetic and Theoretical Investigations into the Origins of Catalysis

Journal of organic chemistry, 2004-10, Vol.69 (20), p.6603-6609

2004

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Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates

Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?

Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems

Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles

Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I)

Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Density functional methods applied to metalloenzymes

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

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

Spin Densities and Spin Coupling in Iron-Sulfur Clusters: A New Analysis of Hyperfine Coupling Constants

Density Functional Studies of Oxidized and Reduced Methane Monooxygenase. Optimized Geometries and Exchange Coupling of Active Site Clusters

Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a Mn III /Mn IV Model Compound

Energetics of Oxidized and Reduced Methane Monooxygenase Active Site Clusters in the Protein Environment

Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins

Theoretical Examination of Mg2+-Mediated Hydrolysis of a Phosphodiester Linkage as Proposed for the Hammerhead Ribozyme

Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese−Oxo Dimer Complexes

Density Functional and Reduction Potential Calculations of Fe4S4 Clusters

Incorporating solvation effects into density functional theory: Calculation of absolute acidities

FeMo Cofactor of Nitrogenase: A Density Functional Study of States M N , M OX , M R , and M I

Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy

Multiple reactive immunization towards the hydrolysis of organophosphorus nerve agents: hapten design and synthesis

Density functional calculation of pK a values and redox potentials in the bovine Rieske iron-sulfur protein

Nornicotine Aqueous Aldol Reactions: Synthetic and Theoretical Investigations into the Origins of Catalysis

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