G
Gino A. DiLabio
Researcher at University of British Columbia
Publications - 169
Citations - 8206
Gino A. DiLabio is an academic researcher from University of British Columbia. The author has contributed to research in topics: Density functional theory & Dangling bond. The author has an hindex of 40, co-authored 163 publications receiving 7411 citations. Previous affiliations of Gino A. DiLabio include Carleton University & University of Bologna.
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Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants.
TL;DR: A procedure based on density functional theory is used for the calculation of the gas-phase bond dissociation enthalpy (BDE) and ionization potential for molecules belonging to the class of phenolic antioxidants, and it is concluded that in most cases H-atom transfer will be dominant.
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Dispersion interactions in density-functional theory
TL;DR: In this paper, the authors highlight the achievements made in modeling dispersion using density functional theory (DFT) and provide valuable insight to both computational chemists and experimentalists, who aim to study physical processes driven by dispersion interactions.
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Field regulation of single-molecule conductivity by a charged surface atom
Paul Piva,Gino A. DiLabio,Jason L. Pitters,Janik Zikovsky,Moh'd Rezeq,Moh'd Rezeq,Stanislav A. Dogel,Werner A. Hofer,Robert A. Wolkow,Robert A. Wolkow +9 more
TL;DR: This work finds that the onset of molecular conduction is shifted by changing the charge state of a silicon surface atom, or by varying the spatial relationship between the molecule and that charged centre, which results in conductivity changes of substantial magnitude.
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Application of 25 density functionals to dispersion-bound homomolecular dimers
TL;DR: The ability of 25 density functional theory (DFT) methods to treat Ne2, Ar2, CH4)2, C2H42 and three conformations of the benzene dimer was studied as discussed by the authors.
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Theoretical Study of X−H Bond Energetics (X = C, N, O, S): Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials
TL;DR: In this article, a variety of molecules containing C−H, N−H and O−H bonds using density functional theory with the B3LYP was computed using B3LYP.