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Gino DiLabio
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Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants
JS Wright, ER Johnson, GA DiLabio
Journal of the American Chemical Society 123 (6), 1173-1183, 2001
18812001
Dispersion interactions in density‐functional theory
ER Johnson, ID Mackie, GA DiLabio
Journal of Physical Organic Chemistry 22 (12), 1127-1135, 2009
4172009
Field regulation of single-molecule conductivity by a charged surface atom
PG Piva, GA DiLabio, JL Pitters, J Zikovsky, M Rezeq, S Dogel, WA Hofer, ...
Nature 435 (7042), 658-661, 2005
3732005
Theoretical study of X− H bond energetics (X= C, N, O, S): application to substituent effects, gas phase acidities, and redox potentials
GA DiLabio, DA Pratt, AD LoFaro, JS Wright
The Journal of Physical Chemistry A 103 (11), 1653-1661, 1999
3041999
Application of 25 density functionals to dispersion-bound homomolecular dimers
ER Johnson, RA Wolkow, GA DiLabio
Chemical Physics Letters 394 (4-6), 334-338, 2004
2762004
Controlled coupling and occupation of silicon atomic quantum dots at room temperature
MB Haider, JL Pitters, GA DiLabio, L Livadaru, JY Mutus, RA Wolkow
Physical review letters 102 (4), 046805, 2009
2722009
Critical re-evaluation of the O− H bond dissociation enthalpy in phenol
P Mulder, HG Korth, DA Pratt, GA DiLabio, L Valgimigli, GF Pedulli, ...
The Journal of Physical Chemistry A 109 (11), 2647-2655, 2005
2392005
Lone pair− π and π− π interactions play an important role in proton-coupled electron transfer reactions
GA DiLabio, ER Johnson
Journal of the American Chemical Society 129 (19), 6199-6203, 2007
2142007
Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules
GA DiLabio, MM Hurley, PA Christiansen
The Journal of chemical physics 116 (22), 9578-9584, 2002
1922002
5-Pyrimidinols: novel chain-breaking antioxidants more effective than phenols
DA Pratt, GA DiLabio, G Brigati, GF Pedulli, L Valgimigli
Journal of the American Chemical Society 123 (19), 4625-4626, 2001
1902001
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
ER Johnson, AD Becke, CD Sherrill, GA DiLabio
The Journal of chemical physics 131 (3), 2009
1872009
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
MC Foti, C Daquino, ID Mackie, GA DiLabio, KU Ingold
The Journal of organic chemistry 73 (23), 9270-9282, 2008
1852008
6-Amino-3-pyridinols: towards diffusion-controlled chain-breaking antioxidants
M Wijtmans, DA Pratt, L Valgimigli, GA DiLabio, GF Pedulli, NA Porter
Angewandte Chemie International Edition 42 (36), 4370-4373, 2003
1792003
Patterning of vinylferrocene on H− Si (100) via self-directed growth of molecular lines and STM-induced decomposition
P Kruse, ER Johnson, GA DiLabio, RA Wolkow
Nano Letters 2 (8), 807-810, 2002
1722002
Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods
ER Johnson, GA DiLabio
Chemical Physics Letters 419 (4-6), 333-339, 2006
1712006
Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections
ID Mackie, GA DiLabio
The Journal of Physical Chemistry A 112 (43), 10968-10976, 2008
1682008
A (nearly) universally applicable method for modeling noncovalent interactions using B3LYP
E Torres, GA DiLabio
The journal of physical chemistry letters 3 (13), 1738-1744, 2012
1572012
Bond strengths of toluenes, anilines, and phenols: to Hammett or not
DA Pratt, GA DiLabio, P Mulder, KU Ingold
Accounts of chemical research 37 (5), 334-340, 2004
1532004
The unusual reaction of semiquinone radicals with molecular oxygen
L Valgimigli, R Amorati, MG Fumo, GA DiLabio, GF Pedulli, KU Ingold, ...
The Journal of organic chemistry 73 (5), 1830-1841, 2008
1512008
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
GA DiLabio, ER Johnson, A Otero-de-la-Roza
Physical Chemistry Chemical Physics 15 (31), 12821-12828, 2013
1432013
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