Computational exploration of the reaction mechanism of the Cu+-catalysed synthesis of indoles fromN-aryl enaminones

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis

(2013) Carlos E. P. Bernardo et al.   JOURNAL OF MOLECULAR MODELING

The Cation−π Interaction

(2012) Dennis A. Dougherty   ACCOUNTS OF CHEMICAL RESEARCH

Indole synthesis – something old, something new

(2012) Martyn Inman et al.   Chemical Science

A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

(2011) Angeles Peña-Gallego et al.   JOURNAL OF MOLECULAR MODELING

Preparation of indoles via iron catalyzed direct oxidative coupling

(2010) Zheng-Hui Guan et al.   CHEMICAL COMMUNICATIONS

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

Spin-State-Corrected Gaussian-Type Orbital Basis Sets

(2010) Marcel Swart et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Copper-Catalyzed CC Bond Formation through CH Functionalization: Synthesis of Multisubstituted Indoles fromN-Aryl Enaminones

(2009) Roberta Bernini et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

Structures and Energetics of the Cation−π Interactions of Li+, Na+, and K+with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity

(2008) T. C. Dinadayalane et al.   JOURNAL OF PHYSICAL CHEMISTRY A