The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

(2009) Andreas Klamt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Reply to Comment on “A Universal Approach to Solvation Modeling”

(2009) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study†

(2009) Nicolas Sieffert et al.   INORGANIC CHEMISTRY

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals

(2009) Yan Zhao 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

Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts†

(2009) Carlos A. Jiménez-Hoyos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Quantifying the Donor−Acceptor Properties of Phosphine and N-Heterocyclic Carbene Ligands in Grubbs’ Catalysts Using a Modified EDA Procedure Based on Orbital Deletion

(2009) Nadya S. Antonova et al.   ORGANOMETALLICS

Hydrogen and dihydrogen bonding of transition metal hydrides

(2008) Heiko Jacobsen   CHEMICAL PHYSICS

Ruthenium Carbene Complexes Bearing an Anionic Carboxylate Chelated to a Hemilabile Ligand

(2008) Joseph S. M. Samec et al.   CHEMISTRY-A EUROPEAN JOURNAL

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

Comparative DFT study on the role of conformers in the ruthenium alkylidene-catalyzed ROMP of norborn-2-ene

(2008) Sergej Naumov et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Gas-Phase Thermochemistry of Ruthenium Carbene Metathesis Catalysts

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