Development and Molecular Understanding of a Pd‐Catalyzed Cyanation of Aryl Boronic Acids Enabled by High‐Throughput Experimentation and Data Analysis

Structurally-Responsive Ligands for High-Performance Catalysts

(2021) Johanna M. Blacquiere   ACS Catalysis

Integrating Electrochemical and Statistical Analysis Tools for Molecular Design and Mechanistic Understanding

(2020) Sophia G. Robinson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Enantioselective Intramolecular Allylic Substitution via Synergistic Palladium/Chiral Phosphoric Acid Catalysis: Insight into Stereoinduction through Statistical Modeling.

(2020) F. Dean Toste et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recent advances and prospects in the nickel- catalyzed cyanation

(2020) U.S. Kanchana et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis

(2020) Jeremy J. Henle 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

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

GaCl3-Catalyzed C–H Cyanation of Indoles with N-Cyanosuccinimide

(2019) Xue Wang et al.   JOURNAL OF ORGANIC CHEMISTRY

Noncovalent Interactions Drive the Efficiency of Molybdenum Imido Alkylidene Catalysts for Olefin Metathesis

(2019) Marco A. B. Ferreira et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Holistic prediction of enantioselectivity in asymmetric catalysis

(2019) Jolene P. Reid et al.   NATURE

POP-type ligands: Variable coordination and hemilabile behaviour

(2018) Gemma M. Adams et al.   COORDINATION CHEMISTRY REVIEWS

Predicting reaction performance in C–N cross-coupling using machine learning

(2018) Derek T. Ahneman et al.   SCIENCE

Predictive and mechanistic multivariate linear regression models for reaction development

(2018) Celine B. Santiago et al.   Chemical Science

Featuring Xantphos

(2018) Piet W. N. M. van Leeuwen et al.   Catalysis Science & Technology

Non-toxic Cyanide Sources and Cyanating Agents

(2018) Alexander Matthias Nauth et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

(2018) Shibin Zhao et al.   SCIENCE

Base-free nickel-catalysed decarbonylative Suzuki–Miyaura coupling of acid fluorides

(2018) Christian A. Malapit et al.   NATURE

Palladium-Catalyzed Late-Stage Direct Arene Cyanation

(2018) Da Zhao et al.   Chem

Comparing quantitative prediction methods for the discovery of small-molecule chiral catalysts

(2018) Jolene P. Reid et al.   Nature Reviews Chemistry

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Base-Catalyzed Aryl-B(OH)2 Protodeboronation Revisited: From Concerted Proton Transfer to Liberation of a Transient Aryl Anion

(2017) Paul A. Cox et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploiting and Understanding the Selectivity of Ru-N-Heterocyclic Carbene Metathesis Catalysts for the Ethenolysis of Cyclic Olefins to α,ω-Dienes

(2017) Pascal S. Engl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New strategies and applications using electrophilic cyanide-transfer reagents under transition metal-free conditions

(2016) Johannes Schörgenhumer et al.   Organic Chemistry Frontiers

Cu-Catalyzed Cyanation of Arylboronic Acids with Acetonitrile: A Dual Role of TEMPO

(2015) Yamin Zhu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantitatively Analyzing Metathesis Catalyst Activity and Structural Features in Silica-Supported Tungsten Imido–Alkylidene Complexes

(2015) Victor Mougel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cobalt-Catalyzed C–H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent

(2015) Amit B. Pawar et al.   ORGANIC LETTERS

Cobalt-Catalyzed CH Cyanation of Arenes and Heteroarenes

(2014) Jie Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Copper-Catalyzed RegioselectiveorthoCH Cyanation of Vinylarenes

(2014) Yang Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Iron(II)-Catalyzed Direct Cyanation of Arenes with Aryl(cyano)iodonium Triflates

(2014) Zhibin Shu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Co(III)-Catalyzed C–H Activation/Formal SN-Type Reactions: Selective and Efficient Cyanation, Halogenation, and Allylation

(2014) Da-Gang Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rhodium-Catalyzed Directed C–H Cyanation of Arenes with N-Cyano-N-phenyl-p-toluenesulfonamide

(2013) Tian-Jun Gong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Aromatic Nitriles Using Nonmetallic Cyano-Group Sources

(2012) Jinho Kim et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recent Progress in the Research of the Transition-Metal-Catalyzed C—CN Bonds Coupling Reactions

(2012) Guobing Yan et al.   CHINESE JOURNAL OF ORGANIC CHEMISTRY

SPANphos Ligands in Palladium-Catalyzed Asymmetric Fluorination

(2012) Olivier Jacquet et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Reductive Elimination from Arylpalladium Cyanide Complexes

(2012) Jessica L. Klinkenberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mild and Ligand-Free Pd(II)-Catalyzed Conjugate Additions to Hindered γ-Substituted Cyclohexenones

(2012) James A. Jordan-Hore et al.   ORGANIC LETTERS

Copper-Catalyzed Cyanation of Arylboronic Acids Using DDQ as Cyanide Source

(2012) Jiang Cheng et al.   SYNLETT

Design and preparation of new palladium precatalysts for C–C and C–N cross-coupling reactions

(2012) Nicholas C. Bruno et al.   Chemical Science

Recent developments and perspectives in palladium-catalyzed cyanation of aryl halides: synthesis of benzonitriles

(2011) Pazhamalai Anbarasan et al.   CHEMICAL SOCIETY REVIEWS

Copper-Mediated Cyanation of Aryl Halide with the Combined Cyanide Source

(2011) Guoying Zhang et al.   ORGANIC LETTERS

A General Rhodium-Catalyzed Cyanation of Aryl and Alkenyl Boronic Acids

(2010) Pazhamalai Anbarasan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Percent buried volume for phosphine and N-heterocyclic carbene ligands: steric properties in organometallic chemistry

(2010) Hervé Clavier et al.   CHEMICAL COMMUNICATIONS

A Convenient Synthesis of Benzonitriles via Electrophilic Cyanation with N-Cyanobenzimidazole

(2010) Pazhamalai Anbarasan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Cationic, Neutral, and Anionic PNP PdIIand PtIIComplexes: Dearomatization by Deprotonation and Double-Deprotonation of Pincer Systems

(2010) Moran Feller et al.   INORGANIC CHEMISTRY

Nitrile-Containing Pharmaceuticals: Efficacious Roles of the Nitrile Pharmacophore

(2010) Fraser F. Fleming et al.   JOURNAL OF MEDICINAL CHEMISTRY

A New Palladium Precatalyst Allows for the Fast Suzuki−Miyaura Coupling Reactions of Unstable Polyfluorophenyl and 2-Heteroaryl Boronic Acids

(2010) Tom Kinzel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dialkylbiaryl phosphines in Pd-catalyzed amination: a user's guide

(2010) David S. Surry et al.   Chemical Science

Aromatic chloride to nitrile transformation: medicinal and synthetic chemistry

(2010) Lyn H. Jones et al.   MedChemComm

Recent Applications of Palladium-Catalyzed Coupling Reactions in the Pharmaceutical, Agrochemical, and Fine Chemical Industries

(2009) Christian Torborg et al.   ADVANCED SYNTHESIS & CATALYSIS

On the interpretation and interpretability of quantitative structure–activity relationship models

(2008) Rajarshi Guha   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Mechanisms of Catalyst Poisoning in Palladium-Catalyzed Cyanation of Haloarenes. Remarkably Facile C−N Bond Activation in the [(Ph3P)4Pd]/[Bu4N]+CN-System

(2008) Stefan Erhardt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY