Publications by authors named "Federico Zipoli"

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Automated extraction of chemical synthesis actions from experimental procedures.
Alain C Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino

July 2020

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TBHubbard: tight-binding and extended Hubbard model dataset for metal-organic frameworks.
Pamela Costa Carvalho, Federico Zipoli, Alan C Duriez, Marco Antonio Barroca, Rodrigo Neumann Barros Ferreira

Sci Data· November 2025

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IR-NMR multimodal computational spectra dataset for 177K patent-extracted organic molecules.
Federico Zipoli, Marvin Alberts, Teodoro Laino

Sci Data· August 2025

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Setting new benchmarks in AI-driven infrared structure elucidation.
Marvin Alberts, Federico Zipoli, Teodoro Laino

Digit Discov· July 2025

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Integrating genetic algorithms and language models for enhanced enzyme design.
Yves Gaetan Nana Teukam, Federico Zipoli, Teodoro Laino, Emanuele Criscuolo, Francesca Grisoni

Brief Bioinform· November 2024

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Learning a reactive potential for silica-water through uncertainty attribution.
Swagata Roy, Johannes P Dürholt, Thomas S Asche, Federico Zipoli, Rafael Gómez-Bombarelli

Nat Commun· July 2024

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Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes.
Oliver Schilter, Daniel Pacheco Gutierrez, Linnea M Folkmann, Alessandro Castrogiovanni, Alberto García-Durán, Federico Zipoli

Chem Sci· May 2024

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Fuelling the Digital Chemistry Revolution with Language Models.
Antonio Cardinale, Alessandro Castrogiovanni, Theophile Gaudin, Joppe Geluykens, Teodoro Laino, Federico Zipoli

Chimia (Aarau)· August 2023

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Quality of uncertainty estimates from neural network potential ensembles.
Leonid Kahle, Federico Zipoli

Phys Rev E· January 2022

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Multilevel Ultrafast Flexible Nanoscale Nonvolatile Hybrid Graphene Oxide-Titanium Oxide Memories.
V Karthik Nagareddy, Matthew D Barnes, Federico Zipoli, Khue T Lai, Arseny M Alexeev

ACS Nano· March 2017

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Improved coarse-grained model for molecular-dynamics simulations of water nucleation.
Federico Zipoli, Teodoro Laino, Steffen Stolz, Elyette Martin, Christoph Winkelmann

J Chem Phys· September 2013

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Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis.
Patrick H-L Sit, Federico Zipoli, Jia Chen, Roberto Car, Morrel H Cohen

Chemistry· October 2011

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Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water.
Federico Zipoli, Roberto Car, Morrel H Cohen, Annabella Selloni

J Chem Theory Comput· November 2010

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Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode.
Federico Zipoli, Roberto Car, Morrel H Cohen, Annabella Selloni

J Am Chem Soc· June 2010

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Hydrogen production by the naked active site of the di-iron hydrogenases in water.
Federico Zipoli, Roberto Car, Morrel H Cohen, Annabella Selloni

J Phys Chem B· October 2009

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Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts.
Carlo Sbraccia, Federico Zipoli, Roberto Car, Morrel H Cohen, G Charles Dismukes

J Phys Chem B· October 2008

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Ab initio simulation of the grafting of phenylacetylene on hydrogenated surfaces of crystalline silicon catalyzed by a Lewis acid.
Federico Zipoli, Marco Bernasconi

J Phys Chem B· November 2006

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A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica.
Federico Zipoli, Teodoro Laino, Alessandro Laio, Marco Bernasconi, Michele Parrinello

J Chem Phys· April 2006

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