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ChemistryOther Titles: Dean, Irving K. Barber Faculty of Science
Office: ASC 406
Graduate student supervisor
Computational studies of i) radical reactions involving organic, inorganic, biological and solid-state systems; ii) noncovalent interactions; iii) oxygen-centred radical induced damage of proteins.
Courses & Teaching
Physical and computational chemistry.
PhD, Clarkson University
MSc, Carleton University
BSc, Carleton University
Research Interests & Projects
Noncovalent Interactions in Chemistry and Physics
Noncovalent interactions play a central role in determining structure and reactivity throughout chemistry and physics. Our group develops and applies computational methods to understand this role. We are also currently editing a book entitled “Noncovalent interactions in quantum chemistry and physics: Theory and application”, which was published by Elsevier in 2017. The book features contributions from some of the world-leading researchers in the field.
Our most recent research work in this area focussed on the development of very computationally efficient methods, based on effective core potentials, that allow us to model large systems of biochemical relevance, like proteins and enzymes.
Radicals in Chemistry and Physics
We are using computational chemistry techniques to study a wide variety of radical systems in chemistry, biochemistry and physics. Our current research focusses on quantum effects in enzymes that mediate radical rearrangement processes and on the potential for non-redox metal cations to act as a chemoprotective against radical damage through hydrogen atom transfer reactions. We are also working with device engineers to understand how radical species can be used in nanoscale molecular junction devices.
DiLabio Group (April 2018)
Pictured (left-to-right): Hannah Crump, Viki Kumar Prasad, Gino DiLabio, Alberto Otero de la Roza, Hossein Khalilian, An Goto, and Eduardo Romero-Montalvo.
Selected Publications & Presentations
Baschieri, A.; Valgimigli, L.; Gabbanini, S.; DiLabio, G. A.; Romero-Montalvo, E.; Amorati, R. Extremely fast hydrogen atom transfer between nitroxides and HOO. radicals and implication in catalytic co-antioxidant systems, Journal of the American Chemical Society, Accepted July 2018.
Noestheden, M.; Dennis, E. G.; Romero-Montalvo, E.; DiLabio, G. A.; Zandberg, W. F. Detailed characterization of glycosylated sensory-active volatile phenols in smoke-exposed grapes and wine Food Chemistry 2018, 259, 147-156.
Shaterzadeh-Yazdi,Z.; Sanders, B. C.; DiLabio, G. A. Ab initio characterization of coupling strength for all types of dangling-bond pairs on the hydrogen-terminated Si (100)-2× 1 surface Journal of Chemical Physics 2018, 148, 154701
Prasad, V. K.; Otero-de-la-Roza, A.; DiLabio, G. A. Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems Journal of Chemical Theory and Computation 2018, 14, 726–738.
Otero-de-la-Roza, A.; DiLabio, G. A.; Johnson, E. R. Exchange-correlation effects for non-covalent interactions in density-functional theory. Journal of Chemical Theory and Computation 2016, 12, 3160-3175.
Otero-de-la-Roza, A.; Johnson, E. R.; DiLabio, G. A. Noncovalent interactions in density-functional theory. Reviews in Computational Chemistry, Eds. Abby L. Parrill and Kenny B. Lipkowitz, 2016, 29, Chapter 1, 1-19.
van Santen, J. A.; DiLabio, G. A. Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation. Journal of Physical Chemistry A 2015, 119, 6703-6713.
Otero-de-la-Roza, A.; Johnson, E. R.; DiLabio, G. A. Halogen bonding from dispersion-corrected density-functional theory: the role of delocalization error. Journal of Chemical Theory and Computation 2014, 10, 5436-5447.
DiLabio, G. A.; Wolkow, R. A.; Pitters, J. L.; Piva, P. G. Method for controlling quantum dot device by perturbing dangling bond electronic states. US Patent 9,213,945, Published 2015/12/15.
DiLabio, G. A.; Mackie, I.; Dettman, H. D. Asphaltene components as organic electronic materials. US Patent 9,065,059; Published 2015/6/23.