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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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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

1,471

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2

Citations

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

1,835

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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

627

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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

530

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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

537

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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

653

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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

466

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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

228

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Physical Chemistry

Working Paper

Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization

Luca Schaufelberger, J. Terence Blaskovits, Rubén Laplaza, Kjell Jorner, Clemence Corminboeuf

Version 1 posted 07 August 2024

284

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20 results in Ruben Laplaza in Authors: Ruben Laplaza

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

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

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

Localizing Electron Density Errors in Density Functional Theory

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

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

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

Cost-Informed Bayesian Reaction Optimization

Automated Prediction of Ground State Spin for Transition Metal Complexes

Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization

20 results in Authors: Ruben Laplaza