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Catalysis

Working Paper

The (Not So) Simple Prediction of Enantioselectivity - A Pipeline for High-Fidelity Computations

Rubén Laplaza, Jan-Grimo Sobez, Matthew Wodrich, Markus Reiher, Clémence Corminboeuf

Version 1 posted 29 March 2022

430

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1

Citations

Catalysis

Working Paper

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

Alexandre Schoepfer, Ruben Laplaza, Matthew Wodrich, Jerome Waser, Clemence Corminboeuf

Version 1 posted 08 August 2023

676

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1

Citations

Catalysis

Working Paper

Nickel-Catalyzed Direct Stereoselective Alpha-Allylation of Ketones with Non-conjugated Dienes

Yi-Xuan Cao, Matthew Wodrich, Nicolai Cramer

Version 2 posted 22 February 2023

1,443

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Organometallic Chemistry

Working Paper

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Matthew Wodrich, Boodsarin Sawatlon, Ephrath Solel, sebastian kozuch, Clemence Corminboeuf

Version 1 posted 10 May 2019

558

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Theoretical and Computational Chemistry

Working Paper

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

Ruben Laplaza, Matthew D. Wodrich, Clemence Corminboeuf

Version 1 posted 04 June 2024

558

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Catalysis

Working Paper

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Thanapat Worakul, Rubén Laplaza, Shubhajit Das, Matthew Wodrich, Clemence Corminboeuf

Version 1 posted 27 February 2024

432

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Theoretical and Computational Chemistry

Working Paper

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Version 1 posted 06 December 2023

115

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Theoretical and Computational Chemistry

Working Paper

Capturing Dichotomic Solvent Behavior in Solute--Solvent Reactions with Neural Network Potentials

Frederic Célerse, Veronika Juraskova, Shubhajit Das, Matthew Wodrich, Clemence Corminboeuf

Version 1 posted 09 September 2024

141

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Organic Chemistry

Working Paper

Direct excitation of carbonyl cyclopropanes: From divergent photo-isomerization and annulation to unified reductive C-C cleavage

Tin V. T. Nguyen, André Bossonnet, Duncan K. Brownsey, Matthew D. Wodrich, Jerome Waser

Version 2 posted 22 May 2024

1,164

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Organometallic Chemistry

Review

Toward in silico Catalyst Optimization

Matthew Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf

Version 1 posted 30 December 2022

493

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10 results in Matthew Wodrich in Authors: Matthew Wodrich

The (Not So) Simple Prediction of Enantioselectivity - A Pipeline for High-Fidelity Computations

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

Nickel-Catalyzed Direct Stereoselective Alpha-Allylation of Ketones with Non-conjugated Dienes

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Capturing Dichotomic Solvent Behavior in Solute--Solvent Reactions with Neural Network Potentials

Direct excitation of carbonyl cyclopropanes: From divergent photo-isomerization and annulation to unified reductive C-C cleavage

Toward in silico Catalyst Optimization

10 results in Authors: Matthew Wodrich