A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

Building a Toolbox for the Analysis and Prediction of Ligand and Catalyst Effects in Organometallic Catalysis

(2021) Derek J. Durand et al.   ACCOUNTS OF CHEMICAL RESEARCH

Open Catalyst 2020 (OC20) Dataset and Community Challenges

(2021) Lowik Chanussot et al.   ACS Catalysis

Data-science driven autonomous process optimization

(2021) Melodie Christensen et al.   Communications Chemistry

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

(2021) Jordan De Jesus Silva et al.   HELVETICA CHIMICA ACTA

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

(2021) Daniel Zell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis

(2021) Samuel H. Newman-Stonebraker et al.   SCIENCE

The Evolution of Data-Driven Modeling in Organic Chemistry

(2021) Wendy L. Williams et al.   ACS Central Science

Automated in Silico Design of Homogeneous Catalysts

(2020) Marco Foscato et al.   ACS Catalysis

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

(2020) Peter C. St. John et al.   Nature Communications

Molecular representations in AI-driven drug discovery: a review and practical guide

(2020) Laurianne David et al.   Journal of Cheminformatics

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

(2019) Andrew F. Zahrt et al.   SCIENCE

Conformational Dynamics in Asymmetric Catalysis: Is Catalyst Flexibility a Design Element?

(2019) Matthew Sigman et al.   SYNTHESIS-STUTTGART

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

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

Axial shielding of Pd(II) complexes enables perfect stereoretention in Suzuki-Miyaura cross-coupling of Csp3 boronic acids

(2019) Jonathan W. Lehmann et al.   Nature Communications

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

Computational Ligand Descriptors for Catalyst Design

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

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

Biaryl monophosphine ligands in palladium-catalyzed C–N coupling: An updated User's guide

(2019) Bryan T. Ingoglia et al.   TETRAHEDRON

High-throughput calculations of catalytic properties of bimetallic alloy surfaces

(2019) Osman Mamun et al.   Scientific Data

Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach

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

Autonomous discovery in the chemical sciences part II: Outlook

(2019) Connor W Coley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Autonomous discovery in the chemical sciences part I: Progress

(2019) Klavs F. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

(2018) Liam Wilbraham et al.   Journal of Chemical Information and Modeling

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

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

(2018) Shibin Zhao et al.   SCIENCE

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

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

Toward a More Holistic Framework for Solvent Selection

(2016) Louis J. Diorazio et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

(2014) Richard H. Taylor et al.   COMPUTATIONAL MATERIALS SCIENCE

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

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

(2010) Jesús Jover et al.   ORGANOMETALLICS

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

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

Computational Descriptors for Chelating P,P- and P,N-Donor Ligands1

(2008) Natalie Fey et al.   ORGANOMETALLICS