G. DiLabio

发表

Extremely Fast Hydrogen Atom Transfer between Nitroxides and HOO· Radicals and Implication for Catalytic Coantioxidant Systems.

R. Amorati, A. Baschieri, L. Valgimigli, 2018, Journal of the American Chemical Society.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

G. DiLabio, I. Mackie, Iain D. Mackie, 2011, The Journal of chemical physics.

Ring-opening radical clock reactions: many density functionals have difficulty keeping time.

G. DiLabio, I. Mackie, Iain D. Mackie, 2011, Organic & biomolecular chemistry.

PEPCONF, a diverse data set of peptide conformational energies

Viki Kumar Prasad, A. Otero-de-la-Roza, G. DiLabio, 2019, Scientific Data.

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory.

G. DiLabio, M. Koleini, 2014, The Journal of chemical physics.

Controlled coupling and occupation of silicon atomic quantum dots at room temperature.

J. Mutus, G. DiLabio, M. Haider, 2008, Physical review letters.

Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling.

A. Bergren, G. DiLabio, V. Mukundan, 2019, Physical chemistry chemical physics : PCCP.

Corrigendum: Dangling-bond charge qubit on a silicon surface (2010 New J. Phys. 12 083018)

Barry C. Sanders, Robert A. Wolkow, Lucian Livadaru, 2017 .

Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.

A. Otero-de-la-Roza, G. DiLabio, G. Dilabio, 2017, Journal of chemical theory and computation.

Hydrogen-bond strengths in large complexes: Efficient calculations using locally dense basis sets

Erin R. Johnson, G. DiLabio, D. McKay, 2007 .

Noncovalent Interactions in Density-Functional Theory

A. Otero-de-la-Roza, G. DiLabio, G. Dilabio, 2014, 1405.1771.

Chemical methods for the hydrogen termination of silicon dangling bonds

G. DiLabio, J. Pitters, R. Wolkow, 2007 .

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

G. DiLabio, G. Dilabio, 2008 .

Indications of field-directing and self-templating effects on the formation of organic lines on silicon.

G. DiLabio, J. Pitters, R. Wolkow, 2011, The Journal of chemical physics.

Theoretical and experimental investigations of ligand exchange in guanidinate ligand systems for group 13 metals.

G. DiLabio, G. Yap, S. Barry, 2007, Dalton transactions.

A simple and accurate approach for calculating the vibration spectra of molecules on surfaces: Comparisons to high resolution electron energy loss data for ethylene on silicon

G. DiLabio, R. Wolkow, S. Dogel, 2006 .

Reply to the 'Comment on "Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling"' by R. L. McCreery, S. K. Saxena, M. Supur and U. Tefashe, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/d0cp02412k.

A. Bergren, G. DiLabio, V. Mukundan, 2020, Physical chemistry chemical physics : PCCP.

Evaluation of Polar Effects in Hydrogen Atom Transfer Reactions from Activated Phenols.

A. Lapi, G. DiLabio, Eduardo Romero-Montalvo, 2019, The Journal of organic chemistry.

Reactions of the phthalimide N-oxyl radical (PINO) with activated phenols: the contribution of π-stacking interactions to hydrogen atom transfer rates.

G. DiLabio, O. Lanzalunga, M. Salamone, 2013, The Journal of organic chemistry.

Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6

W. Loveland, M. Siegert, G. DiLabio, 2021, Theoretical Chemistry Accounts.

Accurate relativistic effective potentials for the sixth-row main group elements

P. A. Christiansen, S. Wildman, G. DiLabio, 1997 .

Antioxidant activity of highly hydroxylated fullerene C60 and its interactions with the analogue of α-tocopherol.

G. DiLabio, J. Grebowski, A. Krokosz, 2020, Free radical biology & medicine.

Detailed characterization of glycosylated sensory-active volatile phenols in smoke-exposed grapes and wine.

G. DiLabio, Eduardo Romero-Montalvo, Wesley F. Zandberg, 2018, Food chemistry.

A Density Functional Theory Study of the Reconstruction of Gold (111) Surfaces

G. DiLabio, E. Torres, 2014 .

Kinetic solvent effects on hydrogen abstraction from phenol by the cumyloxyl radical. Toward an understanding of the role of protic solvents.

S. Jockusch, N. Turro, G. DiLabio, 2012, The Journal of organic chemistry.

Atom-scale surface reactivity mediated by long-ranged equilibrium charge transfer

G. DiLabio, P. Piva, L. Livadaru, 2014 .

Kinetics of the oxidation of quercetin by 2,2-diphenyl-1-picrylhydrazyl (dpph•).

G. DiLabio, K. Ingold, M. Foti, 2011, Organic letters.

A computational and experimental re-examination of the reaction of the benzyloxyl radical with DMSO

G. DiLabio, M. Salamone, M. Bietti, 2016 .

6-Amino-3-pyridinols: towards diffusion-controlled chain-breaking antioxidants.

L. Valgimigli, G. DiLabio, D. Pratt, 2003, Angewandte Chemie.

Theoretical Study of Work Function Modification by Organic Molecule-Derived Linear Nanostructure on H−Silicon(100)-2 × 1

A. Anagaw, G. DiLabio, †‡ and Robert A. Wolkow, 2008 .

Transport Properties of Thiophenes: Insights from Density-Functional Theory Modeling Using Dispersion-Correcting Potentials

J. Buriak, G. DiLabio, Sean A. McClure, 2010 .

Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-oxyl Radical. A Kinetic and Theoretical Study.

Viki Kumar Prasad, M. Lucarini, A. Lapi, 2017, The Journal of organic chemistry.

Lone Pair−π and π−π Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions

G. DiLabio, E. Johnson, G. Dilabio, 2007 .

Kinetics of the addition of olefins to Si-centered radicals: the critical role of dispersion interactions revealed by theory and experiment.

Stephen G. Dale, G. DiLabio, O. Clarkin, 2015, The journal of physical chemistry. A.

Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction

A. Otero-de-la-Roza, G. DiLabio, E. Tuca, 2022, J. Chem. Inf. Model..

Structure and stability of hydrogen rings

James S. Wright, G. DiLabio, 1992 .

Absolute rate constants for hydrogen atom transfer from tertiary amides to the cumyloxyl radical: evaluating the role of stereoelectronic effects.

G. DiLabio, M. Salamone, M. Bietti, 2014, The Journal of organic chemistry.

Is the oxygen side-on , or end-on and fluctional, in peroxyl radicals with magnetically equivalent oxygen atoms?

G. DiLabio, K. Ingold, 2010 .

Scanning tunneling microscopy and computational study of the self-directed growth of 1,3-butadiene and 2,3-dimethyl-1,3-butadiene on hydrogen-terminated silicon(1 0 0)-2 × 1

G. DiLabio, R. Wolkow, Shoma Sinha, 2008 .

Experimental and Theoretical Studies of Trimethylene Sulfide-Derived Nanostructures on p- and n-Type H-Silicon(100)-2 × 1

G. DiLabio, J. Pitters, R. Wolkow, 2007 .

Axial and equatorial cyclohexylacyl and tetrahydropyranyl-2-acyl radicals. An experimental and theoretical study.

J. Walton, G. DiLabio, K. Ingold, 2004, Organic letters.

Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods

G. DiLabio, E. Johnson, 2006 .

Reply to comment on ‘Application of 25 density functionals to dispersion-bound homomolecular dimers’ [Chem. Phys. Lett. 394 (2004) 334–338]

G. DiLabio, R. Wolkow, E. Johnson, 2005 .

A theoretical study of the dispersion-bound silane–methane dimer

G. DiLabio, E. Johnson, 2004 .

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

G. DiLabio, H. Khalilian, 2020 .

Influence of Topical Cross-Linking on Mechanical and Ballistic Performance of a Woven Ultra-High-Molecular-Weight Polyethylene Fabric Used in Soft Body Armor

A. Milani, M. P. Gashti, G. DiLabio, 2021, ACS Applied Polymer Materials.

Low-lying 0+ states of bismuth hydride

P. A. Christiansen, G. DiLabio, 1997 .

The unusual reaction of semiquinone radicals with molecular oxygen.

L. Valgimigli, G. DiLabio, D. Pratt, 2008, The Journal of organic chemistry.

Substituent effects on the bond dissociation enthalpies of aromatic amines.

L. Valgimigli, G. DiLabio, D. Pratt, 2002, Journal of the American Chemical Society.

5-Pyrimidinols: novel chain-breaking antioxidants more effective than phenols.

L. Valgimigli, G. DiLabio, D. Pratt, 2001, Journal of the American Chemical Society.

Dispersion interactions enable the self-directed growth of linear alkane nanostructures covalently bound to silicon.

G. DiLabio, P. Piva, R. Wolkow, 2004, Journal of the American Chemical Society.

Electrochemical PINOylation of Methylarenes: Improving the Scope and Utility of Benzylic Oxidation through Mediated Electrolysis.

S. Stahl, G. DiLabio, E. Tuca, 2022, Journal of the American Chemical Society.

Diffusion controlled hydrogen atom abstraction from tertiary amines by the benzyloxyl radical. The importance of C-H/N hydrogen bonding.

G. DiLabio, M. Salamone, M. Bietti, 2011, Organic letters.

A theoretical study of the iminoxyl/oxime self-exchange reaction. A five-center, cyclic proton-coupled electron transfer.

G. DiLabio, K. Ingold, 2005, Journal of the American Chemical Society.

Rearrangement of the 1,1-diphenylethoxyl radical is not concerted but occurs through a bridged intermediate.

Manuel Smeu, G. DiLabio, 2007, The Journal of organic chemistry.

Isomerization of triphenylmethoxyl and 1,1-diphenylethoxyl radicals. Revised assignment of the electron-spin resonance spectra of purported intermediates formed during the ceric ammonium nitrate mediated photooxidation of aryl carbinols.

Manuel Smeu, G. DiLabio, K. Ingold, 2006, The Journal of organic chemistry.

Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections.

G. DiLabio, I. Mackie, Iain D. Mackie, 2008, The journal of physical chemistry. A.

The effect of ring nitrogen atoms on the homolytic reactivity of phenolic compounds: understanding the radical-scavenging ability of 5-pyrimidinols.

M. Mastragostino, L. Valgimigli, G. DiLabio, 2003, Chemistry.

Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants.

G. DiLabio, J. S. Wright, J S Wright, 2001, Journal of the American Chemical Society.

Intramolecular and intermolecular hydrogen bond formation by some ortho-substituted phenols: some surprising results from an experimental and theoretical investigation.

G. DiLabio, H. Korth, G. Litwinienko, 2009, The journal of physical chemistry. A.

Isomerization of triphenylmethoxyl: the Wieland free-radical rearrangement revisited a century later.

G. DiLabio, O. Mozenson, G. Litwinienko, 2010, Angewandte Chemie.

Theoretical and synthetic investigations of carbodiimide insertions into Al-CH3 and Al-N(CH3)2 bonds.

C. Rowley, G. DiLabio, S. Barry, 2005, Inorganic chemistry.

Structure–function relationships in aryl diazirines reveal optimal design features to maximize C–H insertion

G. DiLabio, S. F. Musolino, J. Wulff, 2021, Chemical science.

Reaction of phenols with the 2,2-diphenyl-1-picrylhydrazyl radical. Kinetics and DFT calculations applied to determine ArO-H bond dissociation enthalpies and reaction mechanism.

G. DiLabio, I. Mackie, K. Ingold, 2008, The Journal of organic chemistry.

Kinetic and theoretical study of 4-exo ring closures of carbamoyl radicals onto C=C and C=N bonds.

J. Walton, G. DiLabio, E. Scanlan, 2005, Organic letters.

Diamidonaphthalene-Stabilized N-Heterocyclic Pnictogenium Cations and Their Cation−Cation Solid-State Interactions

G. DiLabio, I. Korobkov, D. Richeson, 2007 .

Construction of a stable N-heterocyclic phosphenium cation with an electron-rich framework and its complexation to rhodium

G. DiLabio, G. Yap, I. Korobkov, 2006 .

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

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, 2021, Journal of chemical theory and computation.

Application of 25 density functionals to dispersion-bound homomolecular dimers

Robert A. Wolkow, Gino A. DiLabio, Erin R. Johnson, 2004 .

Bond strengths of toluenes, anilines, and phenols: to hammett or not.

G. DiLabio, D. Pratt, K. Ingold, 2004, Accounts of chemical research.

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X-X and X-Y (X, Y ) C, N, O, S, Halogen) Bonds †

G. DiLabio, D. Pratt, G. A. DiLabio, 2000 .

Dodecahedral molecular nitrogen (N20) and related structures

James S. Wright, G. DiLabio, D. McKay, 1998 .

Importance of π-stacking interactions in the hydrogen atom transfer reactions from activated phenols to short-lived N-oxyl radicals.

G. DiLabio, O. Lanzalunga, Marco Mazzonna, 2014, The Journal of organic chemistry.

Calculations of Electron Transport through Simple π- and σ-Type Radicals

Manuel Smeu, G. DiLabio, 2010 .

Flexible polyfluorinated bis-diazirines as molecular adhesives†

A. Milani, G. DiLabio, M. Takaffoli, 2021, Chemical science.

A meta effect in nonphotochemical processes: the homolytic chemistry of m-methoxyphenol.

G. DiLabio, K. Ingold, M. Foti, 2008, The Journal of organic chemistry.

Critical re-evaluation of the O-H bond dissociation enthalpy in phenol.

L. Valgimigli, G. DiLabio, D. Pratt, 2005, The journal of physical chemistry. A.

Field regulation of single-molecule conductivity by a charged surface atom

Robert A. Wolkow, Werner A. Hofer, Gino A. DiLabio, 2005, Nature.

Thermochemical and kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium.

G. DiLabio, I. Mackie, J. Govindhakannan, 2008, The journal of physical chemistry. A.

Theoretical investigation of electron transport modulation through benzenedithiol by substituent groups.

Manuel Smeu, G. DiLabio, R. Wolkow, 2008, The Journal of chemical physics.

Theoretical calculation of gas-phase ionization potentials for mono- and polysubstituted benzenes

James S. Wright, G. DiLabio, D. Pratt, 1999 .

Theoretical Study of X−H Bond Energetics (X = C, N, O, S): Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials

Derek A. Pratt, Gino A. DiLabio, Andrea Lofaro, 1999 .

A computational study of the fluctional behaviour of group 14 substituted ortho-semiquinone radicals

G. DiLabio, 2011 .

Hemiketal formation of dehydroascorbic acid drives ascorbyl radical anion disproportionation.

G. DiLabio, J. S. Wright, 2000, Free radical biology & medicine.

Calculation of bond dissociation energies for large molecules using locally dense basis sets

James S. Wright, G. DiLabio, 1998 .

Protonation as a means of manufacturing light trications: a case study of B2H33+

G. DiLabio, D. R. Matusek, 2000 .

Hydrogen atom abstraction selectivity in the reactions of alkylamines with the benzyloxyl and cumyloxyl radicals. The importance of structure and of substrate radical hydrogen bonding.

G. DiLabio, M. Salamone, M. Bietti, 2011, Journal of the American Chemical Society.

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

A. Otero-de-la-Roza, G. DiLabio, E. Johnson, 2016, Journal of chemical theory and computation.

Ab initio characterization of coupling strength for all types of dangling-bond pairs on the hydrogen-terminated Si(100)-2 × 1 surface.

B. Sanders, G. DiLabio, Z. Shaterzadeh-Yazdi, 2018, The Journal of chemical physics.

Dangling-bond charge qubit on a silicon surface

Barry C. Sanders, Robert A. Wolkow, Lucian Livadaru, 2009, 0910.1797.

Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.

A. Otero-de-la-Roza, G. DiLabio, E. Johnson, 2013, Physical chemistry chemical physics : PCCP.

Dispersion Interactions in Density‐Functional Theory

Gino A. DiLabio, Erin R. Johnson, G. DiLabio, 2010 .

Reactions of the cumyloxyl and benzyloxyl radicals with strong hydrogen bond acceptors. Large enhancements in hydrogen abstraction reactivity determined by substrate/radical hydrogen bonding.

G. DiLabio, M. Salamone, M. Bietti, 2012, The Journal of organic chemistry.

Radicals as hydrogen bond donors and acceptors

G. DiLabio, E. Johnson, 2009, Interdisciplinary Sciences: Computational Life Sciences.

Improved Basis-Set Incompleteness Potentials for Accurate DFT Calculations in Large Systems.

A. Otero-de-la-Roza, G. DiLabio, G. Dilabio, 2020, Journal of chemical theory and computation.

Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials.

A. Otero-de-la-Roza, G. DiLabio, Jake D. Holmes, 2017, Journal of chemical theory and computation.

Theoretical and spectroscopic study of the reaction of diethylhydroxylamine on silicon(100)-2 x 1.

A. Anagaw, G. DiLabio, J. Pitters, 2007, Physical chemistry chemical physics : PCCP.

DISSOCIATION OF MOLECULAR CHLORINE IN A COULOMB EXPLOSION : POTENTIAL CURVES, BOUND STATES, AND DEVIATION FROM COULOMBIC BEHAVIOR FOR CL2N+ (N = 2,3,4 ,6,8,10)

P. Corkum, M. Ivanov, James S. Wright, 1999 .

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error.

A. Otero-de-la-Roza, G. DiLabio, E. Johnson, 2014, Journal of chemical theory and computation.

Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer.

G. DiLabio, M. Salamone, M. Bietti, 2013, The journal of physical chemistry. A.

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

Jeffrey A. van Santen, J. Mayer, G. DiLabio, 2021, Journal of the American Chemical Society.

Reactions of the cumyloxyl and benzyloxyl radicals with tertiary amides. Hydrogen abstraction selectivity and the role of specific substrate-radical hydrogen bonding.

G. DiLabio, M. Salamone, M. Bietti, 2013, The Journal of organic chemistry.

Effect of metal ions on the reactions of the cumyloxyl radical with hydrogen atom donors. Fine control on hydrogen abstraction reactivity determined by Lewis acid-base interactions.

G. DiLabio, M. Salamone, M. Bietti, 2013, Journal of the American Chemical Society.

Hydrogen atom abstraction reactions from tertiary amines by benzyloxyl and cumyloxyl radicals: influence of structure on the rate-determining formation of a hydrogen-bonded prereaction complex.

G. DiLabio, M. Salamone, M. Bietti, 2011, The Journal of organic chemistry.

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP.

Edmanuel Torres, Gino A DiLabio, G. DiLabio, 2012, The journal of physical chemistry letters.

Linear nanostructure formation of aldehydes by self-directed growth on hydrogen-terminated silicon(100).

G. DiLabio, J. Pitters, R. Wolkow, 2006, The journal of physical chemistry. B.

Patterning of Vinylferrocene on H−Si(100) via Self-Directed Growth of Molecular Lines and STM-Induced Decomposition

Robert A. Wolkow, Gino A. DiLabio, Erin R. Johnson, 2002 .

Chapter 7 – Atom-Centered Potentials for Noncovalent Interactions and Other Applications

G. DiLabio, 2017 .

Interpretation of molecular device transport calculations

A. Bergren, G. DiLabio, A. O. Roza, 2016 .

Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation.

Jeffrey A. van Santen, G. DiLabio, 2015, The journal of physical chemistry. A.

Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

A. Otero-de-la-Roza, Stephen G. Dale, G. DiLabio, 2013, The Journal of chemical physics.

Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials.

Viki Kumar Prasad, A. Otero-de-la-Roza, G. DiLabio, 2022, Journal of chemical theory and computation.

A Self-Directed Growth Process for Creating Covalently Bonded Molecular Assemblies on the H-Si(100)-3×1 Surface

G. DiLabio, R. Wolkow, X. Tong, 2004 .

Ring-Opening Radical Clock Reactions for Hybrid Organic−Silicon Surface Nanostructures: A New Self-Directed Growth Mechanism and Kinetic Insights

G. DiLabio, R. Wolkow, X. Tong, 2004 .

Organic nanostructures on hydrogen-terminated silicon report on electric field modulation of dangling bond charge state.

G. DiLabio, L. Livadaru, R. Wolkow, 2012, Journal of the American Chemical Society.

Efficient silicon surface and cluster modeling using quantum capping potentials.

Gino A DiLabio, G. DiLabio, R. Wolkow, 2005, The Journal of chemical physics.

BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

Viki Kumar Prasad, A. Otero-de-la-Roza, G. DiLabio, 2021, Scientific data.

Convergence of calculated nuclear magnetic resonance chemical shifts in a protein with respect to quantum mechanical model size

Gino A. DiLabio, Erin R. Johnson, G. DiLabio, 2009 .

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

G. DiLabio, Eduardo Romero-Montalvo, 2021, The journal of physical chemistry. A.

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes.

C David Sherrill, Gino A DiLabio, A. Becke, 2009, The Journal of chemical physics.

Quantum capping potentials with point charges: a simple QM/MM approach for the calculation of large-molecule NMR shielding tensors.

P. A. Christiansen, G. DiLabio, Seongho Moon, 2004, The Journal of chemical physics.

Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules

Margaret M. Hurley, P. A. Christiansen, Gino A. DiLabio, 2002 .

Are we failing female and racialized academics? A Canadian national survey examining the impacts of the COVID‐19 pandemic on tenure and tenure‐track faculty

G. DiLabio, E. Li, Jennifer C. Davis, 2022, Gender, work, and organization.

Self-directed growth of contiguous perpendicular molecular lines on H-Si(100) surfaces.

M. B. Haider, G. DiLabio, R. Wolkow, 2007, The journal of physical chemistry. A.

Accurate dispersion interactions from standard density-functional theory methods with small basis sets.

G. DiLabio, I. Mackie, Iain D. Mackie, 2010, Physical chemistry chemical physics : PCCP.

Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2×1

G. DiLabio, E. Johnson, 2009 .

Computational modeling of extended systems

Gino A. DiLabio, G. DiLabio, G. Dilabio, 2012, Theoretical Chemistry Accounts.

Extension of the B3LYP–dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions

G. DiLabio, M. Koleini, E. Torres, 2013, Theoretical Chemistry Accounts.

Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions

Viki Kumar Prasad, A. Otero-de-la-Roza, G. DiLabio, 2021, Electronic Structure.

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 3. A Single Approach for X−H, X−X, and X−Y (X, Y = C, N, O, S, Halogen) Bonds

Gino A. DiLabio, Erin R. Johnson, G. DiLabio, 2003 .

CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials.

G. DiLabio, I. Mackie, Iain D. Mackie, 2011, Physical chemistry chemical physics : PCCP.

Binding in thiophene and benzothiophene dimers investigated by density functional theory with dispersion-correcting potentials.

G. DiLabio, I. Mackie, Sean A. McClure, 2009, Journal of Physical Chemistry A.

A Single-Atom Upgrade to Polydicyclopentadiene

A. Milani, M. Mahbod, G. DiLabio, 2023, Macromolecules.

Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems.

Viki Kumar Prasad, A. Otero-de-la-Roza, G. DiLabio, 2018, Journal of chemical theory and computation.

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, A. Otero-de-la-Roza, G. DiLabio, 2022, Journal of chemical theory and computation.

Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

A. Otero-de-la-Roza, Stephen G. Dale, G. DiLabio, 2013, The Journal of chemical physics.

Effect of metal ions on the reactions of the cumyloxyl radical with hydrogen atom donors. Fine control on hydrogen abstraction reactivity determined by Lewis acid-base interactions.

G. DiLabio, M. Salamone, M. Bietti, 2013, Journal of the American Chemical Society.

Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials.

Viki Kumar Prasad, A. Otero-de-la-Roza, G. DiLabio, 2022, Journal of chemical theory and computation.

Extremely Fast Hydrogen Atom Transfer between Nitroxides and HOO· Radicals and Implication for Catalytic Coantioxidant Systems.

A. Baschieri, L. Valgimigli, S. Gabbanini, 2018, Journal of the American Chemical Society.