Mechanism of H−H Activation by Nickel−Iron Hydrogenase

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1988 • 93,162 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Accurate and simple analytic representation of the electron-gas correlation energy

1992 • 23,635 citations

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

1994 • 20,515 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

1985 • 14,719 citations

Principles of bioinorganic chemistry

1995 • 1,638 citations

Crystal structure of the nickel–iron hydrogenase from Desulfovibrio gigas

1995 • 1,508 citations

Structure of the [NiFe] Hydrogenase Active Site: Evidence for Biologically Uncommon Fe Ligands

1996 • 657 citations

Electrocatalytic reduction of carbon dioxide by nickel cyclam2+ in water: study of the factors affecting the efficiency and the selectivity of the process

1986 • 519 citations

An Fe ₂ ^IV O ₂ Diamond Core Structure for the Key Intermediate Q of Methane Monooxygenase

1997 • 513 citations

The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP

1995 • 282 citations

Mechanism of C−H Activation by Diiron Methane Monooxygenases: Quantum Chemical Studies

1997 • 277 citations

Reactions with Molecular Hydrogen in Microorganisms: Evidence for a Purely Organic Hydrogenation Catalyst

1996 • 261 citations

Switching On and Off a New Intramolecular Hydrogen-Hydrogen Interaction and the Heterolytic Splitting of Dihydrogen. Crystal and Molecular Structure of [Ir{H(.eta.1-SC5H4NH)}2(PCy3)2]BF4.cntdot.2.7CH2Cl2

1994 • 253 citations

Infrared-Detectable Group Senses Changes in Charge Density on the Nickel Center in Hydrogenase from Chromatium vinosum

1995 • 209 citations

Hydrogenase from methanobacterium thermoautotrophicum, a nickel‐containing enzyme

1981 • 199 citations

Protein electron transfer

1996 • 168 citations

Metal-metal multiple bonds. 5. Molecular structure and fluxional behavior of tetraethylammonium .mu.-cyano-bis(cyclopentadienyldicarbonylmolybdate)(Mo-Mo) and the question of semibridging carbonyls

1980 • 129 citations

Two Conserved Tyrosine Residues in Protein R1 Participate in an Intermolecular Electron Transfer in Ribonucleotide Reductase

1996 • 128 citations

An x-ray absorption spectroscopic study of nickel redox chemistry in hydrogenase

1993 • 97 citations

Factors influencing redox potentials of electron transfer proteins.

1986 • 97 citations

Comparisons of results from parametrized configuration interaction (PCI-80) and from hybrid density functional theory with experiments for first row transition metal compounds

1996 • 93 citations

Coupling H₂ to Electron Transfer with a 17-Electron Heterobimetallic Hydride: A “Redox Switch” Model for the H₂-Activating Center of Hydrogenase

1996 • 88 citations

Towards a functional model of hydrogenase: electrocatalytic reduction of protons to dihydrogen by a nickel macrocyclic complex

1992 • 77 citations

Dihydrogen binding in hydrogenase and nitrogenase

1986 • 63 citations

The [NiFe] hydrogenases of Methanococcus voltae: genes, enzymes and regulation

1997 • 62 citations

Different Electronic Structure Requirements on Precursors and Transition States for the Oxidative Addition Reaction with Methane

1994 • 56 citations

Coupling H2 to electron transfer

1996 • 40 citations

An Integrated, Interdisciplinary Approach to Understanding the Chemistry of Nitrogenases

1993 • 2 citations