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

Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions

(2010) Franziska Schoenebeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Organotrifluoroborates and Monocoordinated Palladium Complexes as Catalysts—A Perfect Combination for Suzuki–Miyaura Coupling

(2009) Gary A. Molander et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2009) Liqin Xue et al.   CHEMICAL SOCIETY REVIEWS

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

(2009) Natalie Fey   DALTON TRANSACTIONS

Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling

(2009) Jasmina Sabolović 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

Why Is the Suzuki−Miyaura Cross-Coupling of sp3Carbons in α-Bromo Sulfoxide Systems Fast and Stereoselective? A DFT Study on the Mechanism

(2009) Christophe Gourlaouen et al.   JOURNAL OF ORGANIC CHEMISTRY

In-depth insight into the electronic and steric effects of phosphine ligands on the mechanism of the R–R reductive elimination from (PR3)2PdR2

(2009) Alireza Ariafard et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Subtle Balance of Ligand Steric Effects in Stille Transmetalation

(2009) Alireza Ariafard et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

C−C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment

(2009) Martín Pérez-Rodríguez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

General Molecular Mechanics Method for Transition Metal Carboxylates and its Application to the Multiple Coordination Modes in Mono- and Dinuclear Mn(II) Complexes

(2008) Robert J. Deeth   INORGANIC CHEMISTRY

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

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

Mechanistic insights into the transmetalation step of a Suzuki–Miyaura reaction of 2(4)-bromopyridines: characterization of an intermediate

(2008) Cristina Sicre et al.   TETRAHEDRON