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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

495

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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

703

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1

Citations

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

673

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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

571

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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

362

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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

339

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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

417

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7 results in Gino A. DiLabio in Authors: Gino A. DiLabio

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

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

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

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

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

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

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

7 results in Authors: Gino A. DiLabio