Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

Theory and Modeling of Asymmetric Catalytic Reactions

(2016) Yu-hong Lam et al.   ACCOUNTS OF CHEMICAL RESEARCH

Prediction of Stereochemistry using Q2MM

(2016) Eric Hansen et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines

(2016) Jolene P. Reid et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dynamic behavior of rearranging carbocations – implications for terpene biosynthesis

(2016) Stephanie R Hare et al.   Beilstein Journal of Organic Chemistry

Development of a True Transition State Force Field from Quantum Mechanical Calculations

(2016) Ádám Madarász et al.   Journal of Chemical Theory and Computation

The Study of Reactive Intermediates in Condensed Phases

(2016) Barry K. Carpenter et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational ligand design in enantio- and diastereoselective ynamide [5+2] cycloisomerization

(2016) R. N. Straker et al.   Nature Communications

Enantioselective Desymmetrization of Prochiral Cyclohexanones by Organocatalytic Intramolecular Michael Additions to α,β-Unsaturated Esters

(2015) Adam D. Gammack Yamagata et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Origins of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Cinchona Amines

(2015) Yu-hong Lam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Ligand Design for the Reductive Elimination of ArCF3from a Small Bite Angle PdIIComplex: Remarkable Effect of a Perfluoroalkyl Phosphine

(2014) Mads C. Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

(2014) Laura E. Rush et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Complete Field Guide to Asymmetric BINOL-Phosphate Derived Brønsted Acid and Metal Catalysis: History and Classification by Mode of Activation; Brønsted Acidity, Hydrogen Bonding, Ion Pairing, and Metal Phosphates

(2014) Dixit Parmar et al.   CHEMICAL REVIEWS

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

(2014) Gino A. DiLabio et al.   JOURNAL OF CHEMICAL PHYSICS

Dissecting non-covalent interactions in oxazaborolidinium catalyzed cycloadditions of maleimides

(2014) Robert S. Paton   ORGANIC & BIOMOLECULAR CHEMISTRY

Rhodium Asymmetric Hydrogenation Observed during its Exponential Growth Phase

(2014) John M. Brown   ORGANOMETALLICS

The Houk–List transition states for organocatalytic mechanisms revisited

(2014) Alan Armstrong et al.   Chemical Science

How much do van der Waals dispersion forces contribute to molecular recognition in solution?

(2013) Lixu Yang et al.   Nature Chemistry

C–H⋯O non-classical hydrogen bonding in the stereomechanics of organic transformations: theory and recognition

(2013) Ryne C. Johnston et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Aromatic Interactions as Control Elements in Stereoselective Organic Reactions

(2012) Elizabeth H. Krenske et al.   ACCOUNTS OF CHEMICAL RESEARCH

Silver-Catalysed Enantioselective Addition of OH and NH Bonds to Allenes: A New Model for Stereoselectivity Based on Noncovalent Interactions

(2012) Jannine L. Arbour et al.   CHEMISTRY-A EUROPEAN JOURNAL

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

(2011) Sebastian Schenker et al.   Journal of Chemical Theory and Computation

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Transition-State Charge Stabilization through Multiple Non-covalent Interactions in the Guanidinium-Catalyzed Enantioselective Claisen Rearrangement

(2011) Christopher Uyeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

(2010) Luis Simón et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts

(2010) R. R. Knowles et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

(2009) Robert S. Paton et al.   Journal of Chemical Information and Modeling

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

Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations

(2009) Severin T. Schneebeli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phosphoric Acid Catalyzed Enantioselective Transfer Hydrogenation of Imines: A Density Functional Theory Study of Reaction Mechanism and the Origins of Enantioselectivity

(2008) Tommaso Marcelli et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids

(2008) Luis Simón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

The advent and development of organocatalysis

(2008) David W. C. MacMillan   NATURE