Accelerated dinuclear palladium catalyst identification through unsupervised machine learning

Automated in Silico Design of Homogeneous Catalysts

(2020) Marco Foscato et al.   ACS Catalysis

Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning

(2020) Ignacio Funes-Ardoiz et al.   Chem

Catalysis with Palladium(I) Dimers

(2020) Christoph Fricke et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Next‐Generation Air‐Stable Palladium(I) Dimer Enables Olefin Migration and Selective C−C Coupling in Air

(2020) Gourab Kundu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

(2019) Andrew F. Zahrt et al.   SCIENCE

Conformational Effects on Physical-Organic Descriptors: The Case of Sterimol Steric Parameters

(2019) Alexandre V. Brethomé et al.   ACS Catalysis

Computational Ligand Descriptors for Catalyst Design

(2019) Derek J. Durand et al.   CHEMICAL REVIEWS

Arylation of Axially Chiral Phosphorothioate Salts by Dinuclear PdI Catalysis

(2019) Xiang-Yu Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Holistic prediction of enantioselectivity in asymmetric catalysis

(2019) Jolene P. Reid et al.   NATURE

Machine Learning for Catalysis Informatics: Recent Applications and Prospects

(2019) Takashi Toyao et al.   ACS Catalysis

Buchwald–Hartwig amination using Pd(i) dimer precatalysts supported by biaryl phosphine ligands

(2018) Kent O. Kirlikovali et al.   DALTON TRANSACTIONS

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

(2018) Derek T. Ahneman et al.   SCIENCE

Modular Functionalization of Arenes in a Triply Selective Sequence: Rapid C(sp2 ) and C(sp3 ) Coupling of C−Br, C−OTf, and C−Cl Bonds Enabled by a Single Palladium(I) Dimer

(2018) Sinead T. Keaveney et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

C−I-Selective Cross-Coupling Enabled by a Cationic Palladium Trimer

(2018) Claudia J. Diehl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

(2018) Hanyu Gao et al.   ACS Central Science

Prediction of Organic Reaction Outcomes Using Machine Learning

(2017) Connor W. Coley et al.   ACS Central Science

Tri(1-adamantyl)phosphine: Expanding the Boundary of Electron-Releasing Character Available to Organophosphorus Compounds

(2016) Liye Chen 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

A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis

(2015) A. Milo et al.   SCIENCE

SHELXT– Integrated space-group and crystal-structure determination

(2015) George M. Sheldrick   Acta Crystallographica A-Foundation and Advances

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

Combining the Reactivity Properties of PCy3 and PtBu3 into a Single Ligand, P(iPr)(tBu)2. Reaction via Mono- or Bisphosphine Palladium(0) Centers and Palladium(I) Dimer Formation

(2014) Fabien Proutiere et al.   ORGANOMETALLICS

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

Exact ligand cone angles

(2013) Jenna A. Bilbrey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

4-(N,N-Dimethylamino)pyridine Hydrochloride as a Recyclable Catalyst for Acylation of Inert Alcohols: Substrate Scope and Reaction Mechanism

(2013) Zhihui Liu et al.   ORGANIC LETTERS

Palladium-Catalyzed Cross-Coupling: A Historical Contextual Perspective to the 2010 Nobel Prize

(2012) Carin C. C. Johansson Seechurn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Isomerizing Olefin Metathesis as a Strategy To Access Defined Distributions of Unsaturated Compounds from Fatty Acids

(2012) Dominik M. Ohlmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Palladium-Catalyzed Carboiodination of Alkenes: Carbon−Carbon Bond Formation with Retention of Reactive Functionality

(2011) Stephen G. Newman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

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

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)†

(2010) Jesús Jover et al.   ORGANOMETALLICS

OLEX2: a complete structure solution, refinement and analysis program

(2009) Oleg V. Dolomanov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Autocatalytic Oxidative Addition of PhBr to Pd(PtBu3)2via Pd(PtBu3)2(H)(Br)

(2008) Fabiola Barrios-Landeros et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY