A DFT comparison of the neutral and cationic Heck pathways

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

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

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

Trans effects in the Heck reaction—A model study

(2010) Carina Bäcktorp et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions

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

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

(2009) Liqin Xue et al.   CHEMICAL SOCIETY REVIEWS

DFT-Based Explanation of the Effect of Simple Anionic Ligands on the Regioselectivity of the Heck Arylation of Acrolein Acetals

(2009) Signe Teuber Henriksen et al.   ORGANOMETALLICS

Combined Experimental and Theoretical Study of the Mechanism and Enantioselectivity of Palladium- Catalyzed Intermolecular Heck Coupling

(2008) Signe T. Henriksen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Study of Alternative Pathways for the Heck Reaction through Dipalladium and “Ligand-Free” Palladium Intermediates

(2008) Panida Surawatanawong et al.   ORGANOMETALLICS

Unusual Selectivity-Determining Factors in the Phosphine-Free Heck Arylation of Allyl Ethers

(2008) Ilaria Ambrogio et al.   ORGANOMETALLICS

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

(2008) Zhe Li et al.   ORGANOMETALLICS