Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples

Mechanism of the Asymmetric Hydrogenation of Exocyclic α,β-Unsaturated Carbonyl Compounds with an Iridium/BiphPhox Catalyst: NMR and DFT Studies

(2014) Yuanyuan Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Asymmetric Hydrogenation with Iridium C,N and N,P Ligand Complexes: Characterization of Dihydride Intermediates with a Coordinated Alkene

(2014) Stefan Gruber et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Computational Road to Better Catalysts

(2014) Jesús Jover et al.   Chemistry-An Asian Journal

Enantioselective imine hydrogenation with iridium-catalysts: Reactions, mechanisms and stereocontrol

(2014) Kathrin Helen Hopmann et al.   COORDINATION CHEMISTRY REVIEWS

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

(2014) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation

(2014) Elaine Limé et al.   Journal of Chemical Theory and Computation

Nonclassical CH−π Supramolecular Interactions in Artemisinic Acid Favor a Single Conformation, Yielding High Diastereoselectivity in the Reduction with Diazene

(2014) Bertrand Castro et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Studies on the Mechanism of Iridium-Catalyzed Alkene Hydrogenation by the Cationic Complex [IrH2(NCMe)3(PiPr3)]+

(2014) Victor Polo et al.   ORGANOMETALLICS

Iridium-PHOX-Mediated Alkene Hydrogenation: Isomerization Influences the Stereochemical Outcome

(2014) Kathrin H. Hopmann et al.   ORGANOMETALLICS

The Houk–List transition states for organocatalytic mechanisms revisited

(2014) Alan Armstrong et al.   Chemical Science

Prospects for the Computational Design of Bipyridine N,N′-Dioxide Catalysts for Asymmetric Propargylation Reactions

(2014) Benjamin J. Rooks et al.   ACS Catalysis

Asymmetric Hydrogenation of Olefins Using Chiral Crabtree-type Catalysts: Scope and Limitations

(2013) J. Johan Verendel et al.   CHEMICAL REVIEWS

Quantum Chemical Calculations with the Inclusion of Nonspecific and Specific Solvation: Asymmetric Transfer Hydrogenation with Bifunctional Ruthenium Catalysts

(2013) Pavel A. Dub et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate metal–ligand bond energies in the η2-C2H4 and η2-C60 complexes of Pt(PH3)2, with application to their Bis(triphenylphosphine) analogues

(2013) Manuel Sparta et al.   MOLECULAR PHYSICS

Cobalt–Bis(imino)pyridine-Catalyzed Asymmetric Hydrogenation: Electronic Structure, Mechanism, and Stereoselectivity

(2013) Kathrin H. Hopmann   ORGANOMETALLICS

Assessing the Accuracy of M06-L Organometallic Thermochemistry

(2013) Dmitry G. Gusev   ORGANOMETALLICS

Aromatic Interactions as Control Elements in Stereoselective Organic Reactions

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

Asymmetric homogeneous hydrogenations at scale

(2012) David J. Ager et al.   CHEMICAL SOCIETY REVIEWS

Rhodium-catalysed asymmetric hydrogenation as a valuable synthetic tool for the preparation of chiral drugs

(2012) Pablo Etayo et al.   CHEMICAL SOCIETY REVIEWS

Understanding the Role of Water in Aqueous Ruthenium-Catalyzed Transfer Hydrogenation of Ketones.

(2012) Anna Pavlova et al.   CHEMPHYSCHEM

Enantiopure C1-Symmetric Bis(imino)pyridine Cobalt Complexes for Asymmetric Alkene Hydrogenation

(2012) Sebastien Monfette et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Outer sphere hydrogenation catalysis

(2012) Odile Eisenstein et al.   NEW JOURNAL OF CHEMISTRY

Carboxylation of Arene CH Bonds with CO2: A DFT-Based Approach to Catalyst Design

(2011) Andreas Uhe et al.   CHEMISTRY-A EUROPEAN JOURNAL

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pyranoside Phosphite–Oxazoline Ligands for the Highly Versatile and Enantioselective Ir-Catalyzed Hydrogenation of Minimally Functionalized Olefins. A Combined Theoretical and Experimental Study

(2011) Javier Mazuela et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Enantioselective Hydrogenation of Quinolines Using Phosphine-Free Chiral Cationic Ruthenium Catalysts: Scope, Mechanism, and Origin of Enantioselectivity

(2011) Tianli Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Early history of asymmetric synthesis: who are the scientists who set up the basic principles and the first experiments?

(2011) Henri B. Kagan et al.   NEW JOURNAL OF CHEMISTRY

On the Mechanism of Iridium-Catalyzed Asymmetric Hydrogenation of Imines and Alkenes: A Theoretical Study

(2011) Kathrin Helen Hopmann et al.   ORGANOMETALLICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Iridium-Catalyzed Asymmetric Hydrogenation of Imines

(2010) Alejandro Baeza et al.   CHEMISTRY-A EUROPEAN JOURNAL

Rational design of diphosphorus ligands – a route to superior catalysts

(2010) Jason A. Gillespie 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

Significant van der Waals Effects in Transition Metal Complexes

(2010) Per E. M. Siegbahn et al.   Journal of Chemical Theory and Computation

Enantioselectivity in the Iridium-Catalyzed Hydrogenation of Unfunctionalized Olefins

(2010) Tamara L. Church et al.   ORGANOMETALLICS

Louis Pasteur's discovery of molecular chirality and spontaneous resolution in 1848, together with a complete review of his crystallographic and chemical work

(2009) H. D. Flack   ACTA CRYSTALLOGRAPHICA SECTION A

Is Enantioselectivity Predictable in Asymmetric Catalysis?

(2009) John M. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine–phosphinite ligands

(2009) Steven M. A. Donald et al.   CANADIAN JOURNAL OF CHEMISTRY

Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study†

(2009) Nicolas Sieffert et al.   INORGANIC CHEMISTRY

Metal−Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT†

(2009) Yury Minenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CH/π Interaction in Benzene and Substituted Derivatives with Halomethane: A Combined Density Functional and Dispersion-Corrected Density Functional Study

(2009) Ram Chandra Dey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations

(2009) Patrick J. Donoghue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Major/Minor Concept: Dependence of the Selectivity of Homogeneously Catalyzed Reactions on Reactivity Ratio and Concentration Ratio of the Intermediates

(2008) Thomas Schmidt et al.   Chemistry-An Asian Journal

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE