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Theoretical and Computational Chemistry

Working Paper

Small basis set density-functional theory methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version 1 posted 21 February 2022

629

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Organic Chemistry

Working Paper

A diazirine’s central carbon is sp2-hybridized, facilitating conjugation to dye molecules

Lorenzo Michelini, Tanya Slaney, Li Qie, Klara Corejova, Mathieu L. Lepage, Stefania F. Musolino, Allen G. Oliver, David Hong, Gino A. DiLabio, Jeremy E. Wulff

Version 2 posted 20 August 2024

860

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

Hossein Khalilian, Gino A. DiLabio

Version 1 posted 21 August 2020

397

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Theoretical and Computational Chemistry

Working Paper

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

Eduardo Romero-Montalvo, Gino A. DiLabio

Version 1 posted 16 February 2021

797

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Physical Chemistry

Working Paper

Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

Michela Salamone, Marco Galeotti, Eduardo Romero-Montalvo, Jeffrey van Santen, Benjamin Groff, James Mayer, Gino DiLabio, Massimo Bietti

Version 1 posted 13 July 2021

375

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 22 February 2022

583

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Organic Chemistry

Working Paper

BH9, a New Comprehensive Benchmark Dataset 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 DiLabio

Version 1 posted 14 July 2021

467

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Theoretical and Computational Chemistry

Working Paper

Quantum Coulombic Interactions Mediate Free Radical Control in Radical SAM Viperin/RSAD2

M. Hossein Khalilian, Gino DiLabio

Version 1 posted 16 December 2024

212

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Physical Chemistry

Working Paper

Long-Range Dipole Alignment of Molecules Generates Strong Local Electric Fields at Air–Water Interfaces

Alessandra Mandala Kol, Teddy Herriman, Wendy Salmon, Gino DiLabio, Megan Jackson

Version 1 posted 17 April 2025

13

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 09 April 2025

81

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10 results in Gino DiLabio in Authors: Gino DiLabio

Small basis set density-functional theory methods corrected with atom-centered potentials

A diazirine’s central carbon is sp2-hybridized, facilitating conjugation to dye molecules

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Quantum Coulombic Interactions Mediate Free Radical Control in Radical SAM Viperin/RSAD2

Long-Range Dipole Alignment of Molecules Generates Strong Local Electric Fields at Air–Water Interfaces

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory

10 results in Authors: Gino DiLabio