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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

150

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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

1,410

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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

1,750

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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

460

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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

432

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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

264

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Theoretical and Computational Chemistry

Working Paper

From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

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

Version 3 posted 30 June 2021

525

Downloads

Materials Chemistry

Working Paper

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

J. Terence Blaskovits, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf

Version 1 posted 05 December 2022

632

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3

Citations

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

519

Downloads

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

380

Downloads

1

Citations

Refine Search

17 results in Ruben Laplaza in Authors: Ruben Laplaza

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

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

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

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

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

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

17 results in Authors: Ruben Laplaza