rlaplaza and crew at the IIQ in Seville

Research

All

2025

Integer linear programming for unsupervised training set selection in molecular machine learning
Integer linear programming for unsupervised training set selection in molecular machine learning
Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza, Ksenia R Briling, Jan Weinreich, Friedrich Eisenbrand, Clémence Corminboeuf
Machine Learning: Science and Technology  ·  30 Apr 2025  ·  doi:10.1088/2632-2153/adcd38
SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data
SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data
Manu Suvarna, Rubén Laplaza, Romain Graux, Núria López, Clémence Corminboeuf, Kjell Jorner, Javier Pérez-Ramírez
ACS Catalysis  ·  18 Apr 2025  ·  doi:10.1021/acscatal.5c00412

2024

Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C H Functionalizations
Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C–H Functionalizations
Young Sebastian Ye, Aragorn Laverny, Matthew D. Wodrich, Ruben Laplaza, Farzaneh Fadaei-Tirani, Rosario Scopelliti, Clemence Corminboeuf, Nicolai Cramer
Journal of the American Chemical Society  ·  06 Dec 2024  ·  doi:10.1021/jacs.4c13279
Inverse Design of Singlet Fission Materials with Uncertainty Controlled Genetic Optimization
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Luca Schaufelberger, J. Terence Blaskovits, Ruben Laplaza, Kjell Jorner, Clemence Corminboeuf
Angewandte Chemie  ·  12 Nov 2024  ·  doi:10.1002/ange.202415056
Inverse Design of Singlet Fission Materials with Uncertainty Controlled Genetic Optimization
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Luca Schaufelberger, J. Terence Blaskovits, Ruben Laplaza, Kjell Jorner, Clemence Corminboeuf
Angewandte Chemie International Edition  ·  11 Nov 2024  ·  doi:10.1002/anie.202415056
Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization
Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization
Luca Schaufelberger, J. Terence Blaskovits, Rubén Laplaza, Kjell Jorner, Clemence Corminboeuf
American Chemical Society (ACS)  ·  07 Aug 2024  ·  doi:10.26434/chemrxiv-2024-xzlt9
3DReact: Geometric Deep Learning for Chemical Reactions
3DReact: Geometric Deep Learning for Chemical Reactions
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Ruben Laplaza, Andreas Krause, Clemence Corminboeuf
Journal of Chemical Information and Modeling  ·  15 Jul 2024  ·  doi:10.1021/acs.jcim.4c00104
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States
Ruben Laplaza, Matthew D. Wodrich, Clemence Corminboeuf
The Journal of Physical Chemistry Letters  ·  11 Jul 2024  ·  doi:10.1021/acs.jpclett.4c01657
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Thanapat Worakul, Rubén Laplaza, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf
ACS Catalysis  ·  17 Jun 2024  ·  doi:10.1021/acscatal.4c01175
Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity
Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity
Alexandre A. Schoepfer, Ruben Laplaza, Matthew D. Wodrich, Jerome Waser, Clemence Corminboeuf
ACS Catalysis  ·  04 Jun 2024  ·  doi:10.1021/acscatal.4c02452
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO sub 2 sub Hydrogenation
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation
Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clémence Corminboeuf
Journal of the American Chemical Society  ·  30 May 2024  ·  doi:10.1021/jacs.4c01890
Cost-informed Bayesian reaction optimization
Cost-informed Bayesian reaction optimization
Alexandre A. Schoepfer, Jan Weinreich, Ruben Laplaza, Jerome Waser, Clemence Corminboeuf
Digital Discovery  ·  01 Jan 2024  ·  doi:10.1039/D4DD00225C
Automated prediction of ground state spin for transition metal complexes
Automated prediction of ground state spin for transition metal complexes
Yuri Cho, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf
Digital Discovery  ·  01 Jan 2024  ·  doi:10.1039/D4DD00093E
A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target
A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target
Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Lucien Brey, Alexander Makaveev, Clemence Corminboeuf
Chemical Science  ·  01 Jan 2024  ·  doi:10.1039/D3SC06208B

2023

Data Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top Down Bottom Up Design
Data‐Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top‐Down/Bottom‐Up Design
J. Terence Blaskovits, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf
Advanced Materials  ·  23 Nov 2023  ·  doi:10.1002/adma.202305602
Reply to Comment on Physics-based representations for machine learning properties of chemical reactions
Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’
Puck van Gerwen, Matthew D Wodrich, Ruben Laplaza, Clemence Corminboeuf
Machine Learning: Science and Technology  ·  06 Oct 2023  ·  doi:10.1088/2632-2153/acee43
Toward in silico Catalyst Optimization
Toward in silico Catalyst Optimization
Matthew D. Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf
CHIMIA  ·  29 Mar 2023  ·  doi:10.2533/chimia.2023.139
Genetic Algorithms for the Discovery of Homogeneous Catalysts
Genetic Algorithms for the Discovery of Homogeneous Catalysts
Simone Gallarati, Puck Van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf
CHIMIA  ·  22 Feb 2023  ·  doi:10.2533/chimia.2023.39
Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses
Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses
Erna K. Wieduwilt, Roberto A. Boto, Giovanni Macetti, Rubén Laplaza, Julia Contreras-García, Alessandro Genoni
Journal of Chemical Theory and Computation  ·  19 Jan 2023  ·  doi:10.1021/acs.jctc.2c01092

2022

cell2mol: encoding chemistry to interpret crystallographic data
cell2mol: encoding chemistry to interpret crystallographic data
Sergi Vela, Ruben Laplaza, Yuri Cho, Clémence Corminboeuf
npj Computational Materials  ·  31 Aug 2022  ·  doi:10.1038/s41524-022-00874-9
Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes
Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes
Rubén Laplaza, Shubhajit Das, Matthew D. Wodrich, Clémence Corminboeuf
Nature Protocols  ·  17 Aug 2022  ·  doi:10.1038/s41596-022-00726-2
A tutorial plus software package to construct volcano plots easily! Developed at LCMD in EPFL.
Get volcanic!
open-science
Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clémence Corminboeuf
Angewandte Chemie  ·  05 May 2022  ·  doi:10.1002/ange.202202727
Assessing the persistence of chalcogen bonds in solution with neural network potentials
Assessing the persistence of chalcogen bonds in solution with neural network potentials
Veronika Jurásková, Frederic Célerse, Ruben Laplaza, Clemence Corminboeuf
The Journal of Chemical Physics  ·  19 Apr 2022  ·  doi:10.1063/5.0085153
Machine intelligence for chemical reaction space
Machine intelligence for chemical reaction space
Philippe Schwaller, Alain C. Vaucher, Ruben Laplaza, Charlotte Bunne, Andreas Krause, Clemence Corminboeuf, Teodoro Laino
WIREs Computational Molecular Science  ·  07 Mar 2022  ·  doi:10.1002/wcms.1604
Genetic Optimization of Homogeneous Catalysts
Genetic Optimization of Homogeneous Catalysts
Ruben Laplaza, Simone Gallarati, Clemence Corminboeuf
Chemistry–Methods  ·  04 Mar 2022  ·  doi:10.1002/cmtd.202100107
The not so simple prediction of enantioselectivity a pipeline for high-fidelity computations
The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations
Rubén Laplaza, Jan-Grimo Sobez, Matthew D. Wodrich, Markus Reiher, Clémence Corminboeuf
Chemical Science  ·  01 Jan 2022  ·  doi:10.1039/D2SC01714H
OSCAR: an extensive repository of chemically and functionally diverse organocatalysts
OSCAR: an extensive repository of chemically and functionally diverse organocatalysts
Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf
Chemical Science  ·  01 Jan 2022  ·  doi:10.1039/D2SC04251G
Helical i versus i linear Jahn Teller distortions in allene and spiropentadiene radical cations
Helical versus linear Jahn–Teller distortions in allene and spiropentadiene radical cations
Marc H. Garner, Ruben Laplaza, Clemence Corminboeuf
Physical Chemistry Chemical Physics  ·  01 Jan 2022  ·  doi:10.1039/D2CP03544H
Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity
Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity
Simone Gallarati, Ruben Laplaza, Clemence Corminboeuf
Organic Chemistry Frontiers  ·  01 Jan 2022  ·  doi:10.1039/D2QO00550F
Dependence of hydrocarbon sigma CC bond strength on bond angles: The concepts of inverted , direct and superdirect bonds
Dependence of hydrocarbon sigma CC bond strength on bond angles: The concepts of “inverted”, “direct” and “superdirect” bonds
Rubén Laplaza, Julia Contreras-Garcia, Franck Fuster, François Volatron, Patrick Chaquin
Computational and Theoretical Chemistry  ·  01 Jan 2022  ·  doi:10.1016/j.comptc.2021.113505

2021

NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules
NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules
Erna Katharina Wieduwilt, Rubén Laplaza, Giovanni Macetti, David Arias-Olivares, Francesca Peccati, Julia Contreras-García, Alessandro Genoni
Acta Crystallographica Section A Foundations and Advances  ·  14 Aug 2021  ·  doi:10.1107/S010876732109560X
W196 and the i β i Hairpin Motif Modulate the Redox Switch of Conformation and the Biomolecular Interaction Network of the Apoptosis Inducing Factor
W196 and the β‐Hairpin Motif Modulate the Redox Switch of Conformation and the Biomolecular Interaction Network of the Apoptosis‐Inducing Factor
Silvia Romero-Tamayo, Ruben Laplaza, Adrian Velazquez-Campoy, Raquel Villanueva, Milagros Medina, Patricia Ferreira
Oxidative Medicine and Cellular Longevity  ·  01 Jan 2021  ·  doi:10.1155/2021/6673661
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
Simone Gallarati, Raimon Fabregat, Rubén Laplaza, Sinjini Bhattacharjee, Matthew D. Wodrich, Clemence Corminboeuf
Chemical Science  ·  01 Jan 2021  ·  doi:10.1039/D1SC00482D

2020

Orbital energies and nuclear forces in scp DFT scp : Interpretation and validation
Orbital energies and nuclear forces in DFT: Interpretation and validation
Rubén Laplaza, Carlos Cárdenas, Patrick Chaquin, Julia Contreras‐García, Paul W. Ayers
Journal of Computational Chemistry  ·  10 Dec 2020  ·  doi:10.1002/jcc.26459
scp NCIPLOT scp and the analysis of noncovalent interactions using the reduced density gradient
NCIPLOTand the analysis of noncovalent interactions using the reduced density gradient
Rubén Laplaza, Francesca Peccati, Roberto A. Boto, Chaoyu Quan, Alessandra Carbone, Jean‐Philip Piquemal, Yvon Maday, Julia Contreras‐García
WIREs Computational Molecular Science  ·  24 Aug 2020  ·  doi:10.1002/wcms.1497
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions
Roberto A. Boto, Francesca Peccati, Rubén Laplaza, Chaoyu Quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-Garcı́a
Journal of Chemical Theory and Computation  ·  29 May 2020  ·  doi:10.1021/acs.jctc.0c00063
The Inverted Bonds Revisited: Analysis of In Silico Models and of 1.1.1 Propellane by Using Orbital Forces
The “Inverted Bonds” Revisited: Analysis of “In Silico” Models and of [1.1.1]Propellane by Using Orbital Forces
Rubén Laplaza, Julia Contreras‐Garcia, Franck Fuster, François Volatron, Patrick Chaquin
Chemistry – A European Journal  ·  06 Feb 2020  ·  doi:10.1002/chem.201904910
Steric clash in real space: biphenyl revisited
Steric clash in real space: biphenyl revisited
Rubén Laplaza, Roberto A. Boto, Julia Contreras-García, M. Merced Montero-Campillo
Physical Chemistry Chemical Physics  ·  01 Jan 2020  ·  doi:10.1039/D0CP03359F

2019

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C C Bonds
A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C–C Bonds
Rubén Laplaza, Victor Polo, Julia Contreras-García
The Journal of Physical Chemistry A  ·  12 Dec 2019  ·  doi:10.1021/acs.jpca.9b10251
Redox- and Ligand Binding-Dependent Conformational Ensembles in the Human Apoptosis-Inducing Factor Regulate Its Pro-Life and Cell Death Functions
Redox- and Ligand Binding-Dependent Conformational Ensembles in the Human Apoptosis-Inducing Factor Regulate Its Pro-Life and Cell Death Functions
Raquel Villanueva, Silvia Romero-Tamayo, Ruben Laplaza, Juan Martínez-Olivan, Adrián Velázquez-Campoy, Javier Sancho, Patricia Ferreira, Milagros Medina
Antioxidants & Redox Signaling  ·  20 Jun 2019  ·  doi:10.1089/ars.2018.7658
Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data
Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data
Francesca Peccati, Rubén Laplaza, Julia Contreras-García
The Journal of Physical Chemistry C  ·  28 Jan 2019  ·  doi:10.1021/acs.jpcc.8b10510
Localizing electron density errors in density functional theory
Localizing electron density errors in density functional theory
Rubén Laplaza, Victor Polo, Julia Contreras-García
Physical Chemistry Chemical Physics  ·  01 Jan 2019  ·  doi:10.1039/C9CP02806D
A first step towards quantum energy potentials of electron pairs
A first step towards quantum energy potentials of electron pairs
Julen Munárriz, Rubén Laplaza, A. Martín Pendás, Julia Contreras-García
Physical Chemistry Chemical Physics  ·  01 Jan 2019  ·  doi:10.1039/C8CP07509C

2018

A bonding evolution theory study on the catalytic Noyori hydrogenation reaction
A bonding evolution theory study on the catalytic Noyori hydrogenation reaction
Julen Munárriz, Ruben Laplaza, Víctor Polo
Molecular Physics  ·  01 Nov 2018  ·  doi:10.1080/00268976.2018.1542168
Proteasome versus Thioredoxin Reductase Competition as Possible Biological Targets in Antitumor Mixed Thiolate-Dithiocarbamate Gold III Complexes
Proteasome versus Thioredoxin Reductase Competition as Possible Biological Targets in Antitumor Mixed Thiolate-Dithiocarbamate Gold(III) Complexes
Javier Quero, Silvia Cabello, Teresa Fuertes, Inés Mármol, Ruben Laplaza, Victor Polo, M. Concepción Gimeno, M. Jesús Rodriguez-Yoldi, Elena Cerrada
Inorganic Chemistry  ·  17 Aug 2018  ·  doi:10.1021/acs.inorgchem.8b01464

2017

Identification of Inhibitors Targeting Ferredoxin-NADP Reductase from the Xanthomonas citri subsp. citri Phytopathogenic Bacteria
Identification of Inhibitors Targeting Ferredoxin-NADP+ Reductase from the Xanthomonas citri subsp. citri Phytopathogenic Bacteria
Marta Martínez-Júlvez, Guillermina Goñi, Daniel Pérez-Amigot, Rubén Laplaza, Irina Ionescu, Silvana Petrocelli, María Tondo, Javier Sancho, Elena Orellano, Milagros Medina
Molecules  ·  24 Dec 2017  ·  doi:10.3390/molecules23010029