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Theoretical and Computational Chemistry

Working Paper

Localizing Electron Density Errors in Density Functional Theory

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 07 May 2019

637

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Physical Chemistry

Working Paper

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

Rubén Laplaza, Julia Contreras-Garcia, Patrick Chaquin, Carlos Cardenas, Paul W. Ayers

Version 1 posted 24 June 2020

548

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Theoretical and Computational Chemistry

Working Paper

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

Rubén Laplaza, Julia Contreras-García, Franck Fuster, François Volatron, Patrick Chaquin

Version 4 posted 29 October 2019

1,859

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Theoretical and Computational Chemistry

Working Paper

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

Roberto Boto, Francesca Peccati, Rubén Laplaza, chaoyu quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García

Version 2 posted 27 January 2020

1,486

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2

Citations

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

477

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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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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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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

Theoretical and Computational Chemistry

Working Paper

Cost-Informed Bayesian Reaction Optimization

Alexandre Schoepfer, Jan Weinreich, Ruben Laplaza, Jerome Waser, Clemence Corminboeuf

Version 1 posted 22 April 2024

521

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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

599

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Refine Search

20 results in Rubén Laplaza in Authors: Rubén Laplaza

Localizing Electron Density Errors in Density Functional Theory

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

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

Toward in silico Catalyst Optimization

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

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

Cost-Informed Bayesian Reaction Optimization

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

20 results in Authors: Rubén Laplaza