Publications by authors named "Gino A DiLabio"

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Solvent Effects on C-H Abstraction by Hydroperoxyl Radicals: Implication for Antioxidant Strategies.
Andrea Baschieri, Zongxin Jin, Greta Tödtmann, Gino A DiLabio, Riccardo Amorati

J Org Chem· September 2025

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Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory.
Mahsa Nazemi-Ashani, Alberto Otero-de-la-Roza, Gino A DiLabio

J Chem Theory Comput· August 2025

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Quantum Coulombic Interactions Mediate Free Radical Control in Radical SAM Viperin/RSAD2.
M Hossein Khalilian, Gino A DiLabio

J Am Chem Soc· May 2025

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Hydrogen Atom Transfer-Based C(sp)-H Bond Oxygenation of Lactams and Cycloalkenes: The Influence of Ring Size on Reactivity and Site Selectivity.
Sergio Sisti, Fabio Ioele, Filippo Scarchilli, Simona Laparelli, Marco Galeotti, Gino A DiLabio

J Org Chem· April 2025

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A diazirine's central carbon is sp-hybridized, facilitating conjugation to dye molecules.
Lorenzo Michelini, Tanya Slaney, Seerat Virk, Estefanía Rafic, L Charlie Qie, Gino A DiLabio

Chem Sci· January 2025

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Synthesis of a Palladium Dimer Supported by a C-Bound Trifluoroacetonate Bridge Formed by Cleavage of a Hexafluoroacetylacetonate Ligand.
Paul Byrne, Hugh Burgoon, Jessica Koester, Wei-Yuan Chen, Christopher J Ziegler, Gino A DiLabio

Organometallics· September 2024

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Non-Aufbau electronic structure in radical enzymes and control of the highly reactive intermediates.
M Hossein Khalilian, Gino A DiLabio

Chem Sci· July 2024

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Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data.
Mahsa Nazemi Ashani, Qinan Huang, A Mackenzie Flowers, Alex Brown, Antoine Aerts, Gino A DiLabio

J Phys Chem A· September 2023

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Electrochemical PINOylation of Methylarenes: Improving the Scope and Utility of Benzylic Oxidation through Mediated Electrolysis.
Md Asmaul Hoque, Jack Twilton, Jieru Zhu, Matthew D Graaf, Kaid C Harper, Gino A DiLabio

J Am Chem Soc· August 2022

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Correction to "BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials".
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino A DiLabio

J Chem Theory Comput· June 2022

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Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials.
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio

J Chem Theory Comput· May 2022

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Are we failing female and racialized academics? A Canadian national survey examining the impacts of the COVID-19 pandemic on tenure and tenure-track faculty.
Jennifer C Davis, Eric Ping Hung Li, Mary Stewart Butterfield, Gino A DiLabio, Nithi Santhagunam

Gend Work Organ· May 2022

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Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials.
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio

J Chem Theory Comput· April 2022

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BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials.
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino A DiLabio

J Chem Theory Comput· January 2022

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BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds.
Viki Kumar Prasad, M Hossein Khalilian, Alberto Otero-de-la-Roza, Gino A DiLabio

Sci Data· November 2021

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Structure-function relationships in aryl diazirines reveal optimal design features to maximize C-H insertion.
Stefania F Musolino, Zhipeng Pei, Liting Bi, Gino A DiLabio, Jeremy E Wulff

Chem Sci· September 2021

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Bimodal Evans-Polanyi Relationships in Hydrogen Atom Transfer from C(sp)-H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study.
Michela Salamone, Marco Galeotti, Eduardo Romero-Montalvo, Jeffrey A van Santen, Benjamin D Groff, Gino A DiLabio

J Am Chem Soc· August 2021

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Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes.
Eduardo Romero-Montalvo, Gino A DiLabio

J Phys Chem A· April 2021

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Flexible polyfluorinated bis-diazirines as molecular adhesives.
Chakravarthi Simhadri, Liting Bi, Mathieu L Lepage, Mahdi Takaffoli, Zhipeng Pei, Gino A DiLabio

Chem Sci· February 2021

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Antioxidant activity of highly hydroxylated fullerene C and its interactions with the analogue of α-tocopherol.
Jacek Grebowski, Adrian Konopko, Anita Krokosz, Gino A DiLabio, Grzegorz Litwinienko

Free Radic Biol Med· November 2020

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Reply to the 'Comment on "Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling"' by R. L. McCreery, S. K. Saxena, M. Supur and U. Tefashe, , 2020, , DOI: 10.1039/d0cp02412k.
Adam Johan Bergren, Gino A DiLabio, Colin Van Dyck, Vineetha Mukundan, Jerry A Fereiro

Phys Chem Chem Phys· September 2020

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Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems.
A Otero-de-la-Roza, Gino A DiLabio

J Chem Theory Comput· July 2020

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Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling.
Colin Van Dyck, Adam Johan Bergren, Vineetha Mukundan, Jerry A Fereiro, Gino A DiLabio

Phys Chem Chem Phys· August 2019

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Evaluation of Polar Effects in Hydrogen Atom Transfer Reactions from Activated Phenols.
Massimo Bietti, Erica Cucinotta, Gino A DiLabio, Osvaldo Lanzalunga, Andrea Lapi

J Org Chem· February 2019

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PEPCONF, a diverse data set of peptide conformational energies.
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio

Sci Data· January 2019

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