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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

482

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Catalysis

Working Paper

A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target

Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Lucien Brey, Alexander Makaveev, Clemence Corminboeuf

Version 1 posted 17 November 2023

474

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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

405

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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

539

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Theoretical and Computational Chemistry

Working Paper

Automated Prediction of Ground State Spin for Transition Metal Complexes

Cho Yuri, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf

Version 1 posted 25 March 2024

229

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Catalysis

Working Paper

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf

Version 1 posted 30 August 2022

667

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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

419

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1

Citations

Physical Chemistry

Working Paper

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Marc H. Garner, Rubén Laplaza, Clemence Corminboeuf

Version 1 posted 29 July 2022

187

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Catalysis

Working Paper

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clémence Corminboeuf

Version 2 posted 31 January 2024

558

Downloads

Physical Chemistry

Working Paper

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 16 October 2019

469

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Refine Search

20 results in Rubén Laplaza in Authors: Rubén Laplaza

Toward in silico Catalyst Optimization

A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

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

Automated Prediction of Ground State Spin for Transition Metal Complexes

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

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

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

20 results in Authors: Rubén Laplaza