N–O bond cleavage mechanism(s) in nitrous oxide reductase

The tetranuclear copper active site of nitrous oxide reductase: the CuZ center

(2011) Simone Dell’Acqua et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

(2011) Sílvia Osuna et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate modelling of Pd(0) + PhX oxidative addition kinetics

(2010) Claire L. McMullin et al.   DALTON TRANSACTIONS

Significant van der Waals Effects in Transition Metal Complexes

(2010) Per E. M. Siegbahn et al.   Journal of Chemical Theory and Computation

Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

(2010) Richard Lonsdale et al.   Journal of Physical Chemistry Letters

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

(2009) Hans Martin Senn et al.   CANADIAN JOURNAL OF CHEMISTRY

Ab initio transition state theory for polar reactions in solution

(2009) Jeremy N. Harvey   FARADAY DISCUSSIONS

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Metal−Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT†

(2009) Yury Minenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reduction of Nitrous Oxide to Dinitrogen by a Mixed Valent Tricopper-Disulfido Cluster

(2009) Itsik Bar-Nahum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

(2008) Christopher J. Cramer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gas-Phase Thermochemistry of Ruthenium Carbene Metathesis Catalysts

(2008) Sebastian Torker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY