Milagros Medina (Rubén Laplaza, Ruben Laplaza)

Scopus Author ID Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 37

Top Venues

The journal of physical chemistry letters

Chemical science

ACS catalysis

Journal of chemical information and modeling

Sorbonne University

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Sorbonne University Oct 01 2017

France

PhD candidate :: Laboratoire de Chimie Théorique

Publications

Shubhajit Das, Milagros Medina, J Terence Blaskovits, Clémence Corminbœuf
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO 2 Hydrogenation. Journal of the American Chemical Society 146 (23) (2024)
Simone Gallarati, Puck Van Gerwen, Milagros Medina, Lucien Brey, Alexander Makaveev, Clémence Corminbœuf
A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target. Chemical science 15 (10) (2024)
Alexandre Alain Schöpfer, Milagros Medina, Matthew D Wodrich, Jérôme Waser, Clémence Corminbœuf
Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity. ACS catalysis 14 (12) (2024)
Puck Van Gerwen, Ksenia R Briling, Charlotte Bunne, Vignesh Ram Somnath, Milagros Medina, Andreas Krause, Clémence Corminbœuf
3DReact: Geometric Deep Learning for Chemical Reactions. Journal of chemical information and modeling 64 (15) (2024)
Thanapat Worakul, Milagros Medina, Shubhajit Das, Matthew D Wodrich, Clémence Corminbœuf
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions. ACS catalysis 14 (13) (2024)
Milagros Medina, Matthew D Wodrich, Clémence Corminbœuf
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States. The journal of physical chemistry letters 15 (29) (2024)
Yuri Cho, Milagros Medina, Sergi Vela, Clémence Corminbœuf
Automated prediction of ground state spin for transition metal complexes. Digital discovery 3 (8) (2024)
Alexandre Alain Schöpfer, Milagros Medina, Matthew D Wodrich, Jérôme Waser, Clémence Corminbœuf
Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity. ACS catalysis 14 (12) (2024)
Yuri Cho, Milagros Medina, Sergi Vela, Clémence Corminbœuf
Automated prediction of ground state spin for transition metal complexes. Digital discovery 3 (8) (2024)
Puck Van Gerwen, Ksenia R Briling, Charlotte Bunne, Vignesh Ram Somnath, Milagros Medina, Andreas Krause, Clémence Corminbœuf
3DReact: Geometric Deep Learning for Chemical Reactions. Journal of chemical information and modeling 64 (15) (2024)
Milagros Medina, Matthew D Wodrich, Clémence Corminbœuf
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States. The journal of physical chemistry letters (2024)
Shubhajit Das, Milagros Medina, J Terence Blaskovits, Clémence Corminbœuf
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO 2 Hydrogenation. Journal of the American Chemical Society 146 (23) (2024)
Simone Gallarati, Puck Van Gerwen, Milagros Medina, Lucien Brey, Alexander Makaveev, Clémence Corminbœuf
A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target. Chemical science 15 (10) (2024)
Milagros Medina, Matthew D Wodrich, Clémence Corminbœuf
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States. The journal of physical chemistry letters 15 (29) (2024)
Shubhajit Das, Milagros Medina, J Terence Blaskovits, Clémence Corminbœuf
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO 2 Hydrogenation. Journal of the American Chemical Society (2024)
Puck Van Gerwen, Ksenia R Briling, Charlotte Bunne, Vignesh Ram Somnath, Milagros Medina, Andreas Krause, Clémence Corminbœuf
3DReact: Geometric Deep Learning for Chemical Reactions. Journal of chemical information and modeling (2024)
Thanapat Worakul, Milagros Medina, Shubhajit Das, Matthew D Wodrich, Clémence Corminbœuf
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions. ACS catalysis 14 (13) (2024)
Milagros Medina, Matthew D Wodrich, Clémence Corminbœuf
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States. The journal of physical chemistry letters 15 (29) (2024)
Shubhajit Das, Milagros Medina, J Terence Blaskovits, Clémence Corminbœuf
Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO 2 Hydrogenation. Journal of the American Chemical Society 146 (23) (2024)
Milagros Medina, Matthew D Wodrich, Clémence Corminbœuf
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States. The journal of physical chemistry letters 15 (29) (2024)
Puck Van Gerwen, Ksenia R Briling, Charlotte Bunne, Vignesh Ram Somnath, Milagros Medina, Andreas Krause, Clémence Corminbœuf
3DReact: Geometric Deep Learning for Chemical Reactions. Journal of chemical information and modeling 64 (15) (2024)
Simone Gallarati, Puck Van Gerwen, Alexandre A Schoepfer, Milagros Medina, Clémence Corminbœuf
Genetic Algorithms for the Discovery of Homogeneous Catalysts. Chimia 77 (1-2) (2023)
Matthew D Wodrich, Milagros Medina, Nicolai Cramer, Markus Reiher, Clémence Corminbœuf
Toward in silico Catalyst Optimization. Chimia 77 (3) (2023)
J Terence Blaskovits, Milagros Medina, Sergi Vela, Clémence Corminbœuf
Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design. Advanced materials (Deerfield Beach, Fla.) (2023)
Erna Katharina Wieduwilt, Roberto A Boto, Giovanni Macetti, Milagros Medina, Julia Contreras-García, Alessandro Genoni
Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses. Journal of chemical theory and computation (2023)
Erna Katharina Wieduwilt, Roberto A Boto, Giovanni Macetti, Milagros Medina, Julia Contreras-García, Alessandro Genoni
Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses. Journal of chemical theory and computation 19 (3) (2023)
Simone Gallarati, Puck van Gerwen, Milagros Medina, Sergi Vela, Alberto Fabrizio, Clémence Corminbœuf
OSCAR: an extensive repository of chemically and functionally diverse organocatalysts. Chemical science 13 (46) (2022)
Shubhajit Das, Milagros Medina, J Terence Blaskovits, Clémence Corminbœuf
Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts. Angewandte Chemie (International ed. in English) 61 (32) (2022)
Marc H Garner, Milagros Medina, Clémence Corminbœuf
Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Simone Gallarati, Puck van Gerwen, Milagros Medina, Sergi Vela, Alberto Fabrizio, Clémence Corminbœuf
OSCAR: an extensive repository of chemically and functionally diverse organocatalysts. Chemical science 13 (46) (2022)
Simone Gallarati, Raimon Fabregat, Milagros Medina, Sinjini Bhattacharjee, Matthew D Wodrich, Clémence Corminbœuf
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts. Chemical science 12 (20) (2021)
Milagros Medina, Julia Contreras-García, Franck Fuster, François Volatron, Patrick Chaquin
The "Inverted Bonds" Revisited: Analysis of "In Silico" Models and of [1.1.1]Propellane by Using Orbital Forces. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (30) (2020)
Roberto A Boto, Francesca Peccati, Milagros Medina, Chaoyu Quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions. Journal of chemical theory and computation 16 (7) (2020)
Milagros Medina, Carlos Cárdenas, Patrick Chaquin, Julia Contreras-García, Paul W Ayers
Orbital energies and nuclear forces in DFT: Interpretation and validation. Journal of computational chemistry 42 (5) (2020)
Milagros Medina, Victor Polo, Julia Contreras-García
A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds. The journal of physical chemistry. A 124 (1) (2019)
Milagros Medina, Victor Polo, Julia Contreras-García
Localizing electron density errors in density functional theory. Physical chemistry chemical physics : PCCP 21 (37) (2019)
Marta Martínez-Júlvez, Guillermina Goñi, Daniel Pérez-Amigot, Rubén Laplaza, Irina Alexandra Ionescu, Silvana Petrocelli, María Laura Tondo, Javier Sancho, Elena G Orellano, Milagros Medina
Identification of Inhibitors Targeting Ferredoxin-NADP⁺ Reductase from the Xanthomonas citri subsp. citri Phytopathogenic Bacteria. Molecules (Basel, Switzerland) 23 (1) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Milagros Medina (Rubén Laplaza, Ruben Laplaza)