Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst?

(2011) Ian W. Ashworth et al.   CHEMICAL COMMUNICATIONS

On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules

(2011) Stefan Grimme et al.   CHEMPHYSCHEM

Cation−Cation “Attraction”: When London Dispersion Attraction Wins over Coulomb Repulsion

(2011) Stefan Grimme et al.   INORGANIC CHEMISTRY

A simple but fully nonlocal correction to the random phase approximation

(2011) Adrienn Ruzsinszky et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

On the Mechanism of Ruthenium-Catalyzed Formation of Hydrogen from Alcohols: A DFT Study

(2010) Adam Johannes Johansson et al.   CHEMISTRY-A EUROPEAN JOURNAL

Modulation of Stacking Interactions by Transition-Metal Coordination: Ab Initio Benchmark Studies

(2010) Shaun T. Mutter et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

The Crucial Role of Dispersion in the Cohesion of Nonbridged Binuclear Os → Cr and Os → W Adducts

(2010) Stefan Grimme et al.   INORGANIC CHEMISTRY

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Using Nonempirical Semilocal Density Functionals and Empirical Dispersion Corrections to Model Dative Bonding in Substituted Boranes

(2010) Benjamin G. Janesko   Journal of Chemical Theory and Computation

Significant van der Waals Effects in Transition Metal Complexes

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

A computational study of phosphine ligand effects in Suzuki–Miyaura coupling☆

(2010) Jesús Jover et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Computational study of PtBu3 as ligand in the palladium-catalysed amination of phenylbromide with morpholine☆

(2010) Claire L. McMullin et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

A DFT and ab Initio Benchmarking Study of Metal−Alkane Interactions and the Activation of Carbon−Hydrogen Bonds

(2010) Charity Flener-Lovitt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Hydrogen Generation from Alcohols Catalyzed by Ruthenium−Triphenylphosphine Complexes: Multiple Reaction Pathways

(2010) Nicolas Sieffert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fluxionality of [(Ph3P)3M(X)] (M = Rh, Ir). The Red and Orange Forms of [(Ph3P)3Ir(Cl)]. Which Phosphine Dissociates Faster from Wilkinson’s Catalyst?

(2010) Jenni Goodman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)†

(2010) Jesús Jover et al.   ORGANOMETALLICS

Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface

(2010) M. Mura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The reactivity of endohedral fullerenes. What can be learnt from computational studies?

(2010) Sílvia Osuna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

(2010) Maria Besora et al.   THEORETICAL CHEMISTRY ACCOUNTS

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Recent Applications of Palladium-Catalyzed Coupling Reactions in the Pharmaceutical, Agrochemical, and Fine Chemical Industries

(2009) Christian Torborg et al.   ADVANCED SYNTHESIS & CATALYSIS

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

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

Sterically demanding trialkylphosphines for palladium-catalyzed cross coupling reactions—alternatives to PtBu3

(2009) Christoph A. Fleckenstein et al.   CHEMICAL SOCIETY REVIEWS

Theoretical aspects of palladium-catalysed carbon–carbon cross-coupling reactions

(2009) Liqin Xue et al.   CHEMICAL SOCIETY REVIEWS

Multiple Reaction Pathways in Rhodium-Catalyzed Hydrosilylations of Ketones

(2009) Nathanaëlle Schneider et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ab initio transition state theory for polar reactions in solution

(2009) Jeremy N. Harvey   FARADAY DISCUSSIONS

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

(2009) Nicolas Sieffert et al.   INORGANIC CHEMISTRY

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

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

(2009) Tamar Ansbacher et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals

(2009) Aldi Asmadi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dispersion interactions in density-functional theory

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

Effect of Ligand Steric Properties and Halide Identity on the Mechanism for Oxidative Addition of Haloarenes to Trialkylphosphine Pd(0) Complexes

(2009) Fabiola Barrios-Landeros et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformational Analysis of Olefin−Carbene Ruthenium Metathesis Catalysts

(2009) Diego Benitez et al.   ORGANOMETALLICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cross Coupling

(2008) Stephen L. Buchwald   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

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

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen and dihydrogen bonding of transition metal hydrides

(2008) Heiko Jacobsen   CHEMICAL PHYSICS

Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal–phosphorus bond

(2008) Natalie Fey et al.   COORDINATION CHEMISTRY REVIEWS

Back matter

(2008)   CRYSTENGCOMM

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

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

Carbon–heteroatom bond formation catalysed by organometallic complexes

(2008) John F. Hartwig   NATURE

Computational Descriptors for Chelating P,P- and P,N-Donor Ligands1

(2008) Natalie Fey et al.   ORGANOMETALLICS

Theoretical Study on Monoligated Pd-Catalyzed Cross-Coupling Reactions of Aryl Chlorides and Bromides

(2008) Zhe Li et al.   ORGANOMETALLICS