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Journal of Chemical Theory and Computation|November 20, 2015
Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics MethodsEdmanuel Torres, Gino A DiLabioThe Journal of Physical Chemistry Letters|August 21, 2015
A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYPEdmanuel Torres, Gino A DiLabioThe Journal of Chemical Physics|May 17, 2014
Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theoryGino A DiLabio, Mohammad KoleiniThe Journal of Organic Chemistry|May 10, 2007
Rearrangement of the 1,1-diphenylethoxyl radical is not concerted but occurs through a bridged intermediateManuel Smeu, Gino A DiLabioThe Journal of Physical Chemistry. A|October 3, 2008
Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion correctionsIain D Mackie, Gino A DiLabioOrganic Letters|December 15, 2006
Bond strengths: the importance of hyperconjugationK U Ingold, Gino A DiLabioPhysical Chemistry Chemical Physics : PCCP|April 29, 2010
Accurate dispersion interactions from standard density-functional theory methods with small basis setsIain D Mackie, Gino A DilabioPhysical Chemistry Chemical Physics : PCCP|December 15, 2010
CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentialsIain D Mackie, Gino A DiLabioThe Journal of Chemical Physics|October 14, 2011
Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energiesIain D Mackie, Gino A DiLabioOrganic & Biomolecular Chemistry|March 30, 2011
Ring-opening radical clock reactions: many density functionals have difficulty keeping timeIain D Mackie, Gino A DiLabioPageof 11