The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models

Ru(II) Catalysts Supported by Hydridotris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies, and Guides for the Development of Improved Catalysts

(2009) Nicholas A. Foley et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Backbone Diversity Analysis in Catalyst Design

(2009) Ana G. Maldonado et al.   ADVANCED SYNTHESIS & CATALYSIS

Is Enantioselectivity Predictable in Asymmetric Catalysis?

(2009) John M. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bite angle effects of diphosphines in C–C and C–X bond forming cross coupling reactions

(2009) Mandy-Nicole Birkholz (née Gensow) et al.   CHEMICAL SOCIETY REVIEWS

Well-Defined Silica-Supported Mo-Alkylidene Catalyst Precursors Containing One OR Substituent: Methods of Preparation and Structure-Reactivity Relationship in Alkene Metathesis

(2009) Nuria Rendón et al.   CHEMISTRY-A EUROPEAN JOURNAL

The tuning of P-donor ligands: the aryl and other pendent group effects (PGEs) revisited

(2009) Anthony J. Poë   DALTON TRANSACTIONS

A ligand knowledge base for carbenes (LKB-C): maps of ligand space

(2009) Natalie Fey et al.   DALTON TRANSACTIONS

[Pd(NHC)(allyl)Cl] Complexes: Synthesis and Determination of the NHC Percent Buried Volume (%Vbur) Steric Parameter

(2009) Hervé Clavier et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

(2009) Albert Poater et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

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

(2009) Nicolas Sieffert et al.   INORGANIC CHEMISTRY

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

(2009) Ivan Tubert-Brohman 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

Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations

(2009) Patrick J. Donoghue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tolman’s Electronic Parameters for Divalent Carbon(0) Compounds

(2009) Ralf Tonner et al.   ORGANOMETALLICS

Donor Properties of a Series of Two-Electron Ligands

(2009) Dmitry G. Gusev   ORGANOMETALLICS

Evolution of a Fourth Generation Catalyst for the Amination and Thioetherification of Aryl Halides

(2008) John F. Hartwig   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

Biaryl Phosphane Ligands in Palladium-Catalyzed Amination

(2008) David S. Surry et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Data mining in catalysis: Separating knowledge from garbage

(2008) G ROTHENBERG   CATALYSIS TODAY

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

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

Molecular modelling for transition metal complexes: Dealing with d-electron effects

(2008) Robert J. Deeth et al.   COORDINATION CHEMISTRY REVIEWS

Understanding the M(NHC) (NHC=N-heterocyclic carbene) bond

(2008) Heiko Jacobsen et al.   COORDINATION CHEMISTRY REVIEWS

Computation of structures and properties of transition metal compounds

(2008) Peter Comba et al.   COORDINATION CHEMISTRY REVIEWS

Back matter

(2008)   CRYSTENGCOMM

QM/MM methods in inorganic chemistry

(2008) Carles Bo et al.   DALTON TRANSACTIONS

Polymer producing palladium complexes of unidentate phosphines in the methoxycarbonylation of ethene

(2008) Graeme Smith et al.   DALTON TRANSACTIONS

Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

(2008) Patrick J. Donoghue et al.   Journal of Chemical Theory and Computation

Synthesis of (NHC)Rh(cod)Cl and (NHC)RhCl(CO)2 complexes – Translation of the Rh- into the Ir-scale for the electronic properties of NHC ligands

(2008) Stefanie Wolf et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

On the Nature of the Intermediates and the Role of Chloride Ions in Pd-Catalyzed Allylic Alkylations: Added Insight from Density Functional Theory†

(2008) Peter Fristrup et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Counterintuitive Kinetics in Tsuji-Trost Allylation: Ion-Pair Partitioning and Implications for Asymmetric Catalysis

(2008) Louise A. Evans et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Asymmetric Hydrogenation Catalyzed by a Rhodium Complex of (R)-(tert-Butylmethylphosphino)(di-tert-butylphosphino)methane:  Scope of Enantioselectivity and Mechanistic Study

(2008) Ilya D. Gridnev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analysis of the Concerted Metalation-Deprotonation Mechanism in Palladium-Catalyzed Direct Arylation Across a Broad Range of Aromatic Substrates

(2008) Serge I. Gorelsky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

Carbon–heteroatom bond formation catalysed by organometallic complexes

(2008) John F. Hartwig   NATURE

Structure−Function−Performance Relationship of Bis(cyclopentadienyl)-Based Group 4 Metallocenes: A DFT Study

(2008) Heidrun Gruber-Woelfler et al.   ORGANOMETALLICS

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

(2008) Natalie Fey et al.   ORGANOMETALLICS

Thermodynamics of N-Heterocyclic Carbene Dimerization: The Balance of Sterics and Electronics

(2008) Albert Poater et al.   ORGANOMETALLICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Bidentate phosphines as ligands in the palladium-catalyzed intramolecular arylation: the intermolecular base-assisted proton abstraction mechanism

(2008) Sergio Pascual et al.   TETRAHEDRON

Metal-Catalyzed Enantioselective Allylation in Asymmetric Synthesis

(2007) Zhan Lu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Rate-Determining Step in the Rhodium–Xantphos-Catalysed Hydroformylation of 1-Octene

(2007) Erik Zuidema et al.   CHEMISTRY-A EUROPEAN JOURNAL

Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System

(2007) Roy A. Kelly III et al.   ORGANOMETALLICS