Ligand Conformational Flexibility Enables Enantioselective Tertiary C–B Bond Formation in the Phosphonate-Directed Catalytic Asymmetric Alkene Hydroboration

Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-catalyzed Hydroborations

(2020) Huiling Shao et al.   ACS Catalysis

Application of Trimethylgermanyl-Substituted Bisphosphine Ligands with Enhanced Dispersion Interactions to Copper-Catalyzed Hydroboration of Disubstituted Alkenes

(2020) Yumeng Xi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Sustainable knowledge‐driven approaches in transition metal‐catalyzed transformations

(2019) Jesús Sanjosé-Orduna et al.   ChemSusChem

Kinetic Resolution via Rh-Catalyzed C–C Activation of Cyclobutanones at Room Temperature

(2019) Lin Deng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalysis and regioselectivity in hydrofunctionalization reactions of unsaturated carbon bonds. Part I

(2019) I P Beletskaya et al.   RUSSIAN CHEMICAL REVIEWS

Recent Advances in Hydrometallation of Alkenes and Alkynes via the First Row Transition Metal Catalysis

(2018) Jianhui Chen et al.   CHINESE JOURNAL OF CHEMISTRY

Mechanistically Guided Design of Ligands that Significantly Improve the Efficiency of CuH-Catalyzed Hydroamination Reactions

(2018) Andy A Thomas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantiodivergent Pd-catalyzed C–C bond formation enabled through ligand parameterization

(2018) Shibin Zhao et al.   SCIENCE

Phosphonate-Directed Catalytic Asymmetric Hydroboration: Delivery of Boron to the More Substituted Carbon, Leading to Chiral Tertiary Benzylic Boronic Esters

(2018) Suman Chakrabarty et al.   ACS Catalysis

Mechanistic Studies of Copper-Catalyzed Asymmetric Hydroboration of Alkenes

(2017) Yumeng Xi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Chiral Tertiary Boronic Esters: Phosphonate-Directed Catalytic Asymmetric Hydroboration of Trisubstituted Alkenes

(2017) Suman Chakrabarty et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand–Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins

(2017) Gang Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes

(2016) Zachary L. Niemeyer et al.   Nature Chemistry

Copper Hydride Catalyzed Hydroamination of Alkenes and Alkynes

(2015) Michael T. Pirnot et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of Chiral Tertiary Boronic Esters by Oxime-Directed Catalytic Asymmetric Hydroboration

(2015) Veronika M. Shoba et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Late Transition Metal-Catalyzed Hydroamination and Hydroamidation

(2015) Liangbin Huang et al.   CHEMICAL REVIEWS

Mechanism and Origins of Selectivities in the Copper-Catalyzed Dearomatization-Induced ortho C–H Cyanation of Vinylarenes

(2015) Yang Yang et al.   ACS Catalysis

Structure and Reactivity of Late Transition Metal η3-Benzyl Complexes

(2014) Barry M. Trost et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Mechanistic Insights into Carbonyl-Directed Rhodium-Catalyzed Hydroboration: ab Initio Study of a Cyclic γ,δ-Unsaturated Amide

(2014) Zhao-Di Yang et al.   ACS Catalysis

Scope and Mechanism of the Pt-Catalyzed Enantioselective Diboration of Monosubstituted Alkenes

(2013) John R. Coombs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perfluorinated Taddol phosphoramidite as an L,Z-ligand on Rh(i) and Co(−i): evidence for bidentate coordination via metal–C6F5 interaction

(2013) Derek M. Dalton et al.   Chemical Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Palladium(II)-Catalyzed Alkene Functionalization via Nucleopalladation: Stereochemical Pathways and Enantioselective Catalytic Applications

(2011) Richard I. McDonald et al.   CHEMICAL REVIEWS

Highly Enantioselective Synthesis of Tertiary Boronic Esters and their Stereospecific Conversion to other Functional Groups and Quaternary Stereocentres

(2011) Helen K. Scott 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

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enantioselective Rhodium-Catalyzed [2 + 2 + 2] Cycloadditions of Terminal Alkynes and Alkenyl Isocyanates: Mechanistic Insights Lead to a Unified Model that Rationalizes Product Selectivity

(2009) Derek M. Dalton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Asymmetric Hydroformylation Using Taddol-Based Chiral Phosphine−Phosphite Ligands

(2009) Tobias Robert et al.   ORGANOMETALLICS