Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

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

Enamine versus Oxazolidinone: What Controls Stereoselectivity in Proline-Catalyzed Asymmetric Aldol Reactions?

(2010) Akhilesh K. Sharma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Kinetic Evidence for the Formation of Oxazolidinones in the Stereogenic Step of Proline-Catalyzed Reactions

(2010) Tanja Kanzian et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational investigations of the stereoselectivities of proline-related catalysts for aldol reactions☆

(2010) Christophe Allemann et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The state of the art in asymmetric induction: the aldol reaction as a case study

(2009) Laina M. Geary et al.   TETRAHEDRON-ASYMMETRY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enantioselective Thiourea-Catalyzed Additions to Oxocarbenium Ions

(2008) Sarah E. Reisman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The advent and development of organocatalysis

(2008) David W. C. MacMillan   NATURE

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS