| Year |
Citation |
Score |
| 2022 |
Prasad VK, Pei Z, Edelmann S, Otero-de-la-Roza A, DiLabio GA. Correction to "BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials". Journal of Chemical Theory and Computation. PMID 35549214 DOI: 10.1021/acs.jctc.2c00362 |
0.79 |
|
| 2022 |
Prasad VK, Otero-de-la-Roza A, DiLabio GA. Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials. Journal of Chemical Theory and Computation. PMID 35412817 DOI: 10.1021/acs.jctc.2c00036 |
0.821 |
|
| 2022 |
Prasad VK, Otero-de-la-Roza A, DiLabio GA. Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials. Journal of Chemical Theory and Computation. 18: 2208-2232. PMID 35313106 DOI: 10.1021/acs.jctc.1c01128 |
0.811 |
|
| 2021 |
Prasad VK, Pei Z, Edelmann S, Otero-de-la-Roza A, DiLabio GA. BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials. Journal of Chemical Theory and Computation. PMID 34911294 DOI: 10.1021/acs.jctc.1c00694 |
0.8 |
|
| 2021 |
Prasad VK, Khalilian MH, Otero-de-la-Roza A, DiLabio GA. BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds. Scientific Data. 8: 300. PMID 34815431 DOI: 10.1038/s41597-021-01088-2 |
0.811 |
|
| 2021 |
Salamone M, Galeotti M, Romero-Montalvo E, van Santen JA, Groff BD, Mayer JM, DiLabio GA, Bietti M. Bimodal Evans-Polanyi Relationships in Hydrogen Atom Transfer from C(sp)-H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study. Journal of the American Chemical Society. PMID 34309387 DOI: 10.1021/jacs.1c05566 |
0.309 |
|
| 2020 |
Otero-de-la-Roza A, DiLabio GA. Improved Basis-Set Incompleteness Potentials for Accurate DFT Calculations in Large Systems. Journal of Chemical Theory and Computation. PMID 32470304 DOI: 10.1021/acs.jctc.0c00102 |
0.367 |
|
| 2019 |
Prasad VK, Otero-de-la-Roza A, DiLabio GA. PEPCONF, a diverse data set of peptide conformational energies. Scientific Data. 6: 180310. PMID 30667382 DOI: 10.1038/sdata.2018.310 |
0.784 |
|
| 2017 |
Prasad VK, Otero-de-la-Roza A, DiLabio GA. 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. PMID 29262249 DOI: 10.1021/acs.jctc.7b01158 |
0.809 |
|
| 2017 |
Otero-de-la-Roza A, DiLabio GA. Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory. Journal of Chemical Theory and Computation. PMID 28636358 DOI: 10.1021/acs.jctc.7b00300 |
0.423 |
|
| 2017 |
DiLabio GA, Franchi P, Lanzalunga O, Lapi A, Lucarini F, Lucarini M, Mazzonna M, Prasad VK, Ticconi B. Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-Oxyl Radical. A Kinetic and Theoretical Study. The Journal of Organic Chemistry. PMID 28534620 DOI: 10.1021/acs.joc.7b00687 |
0.787 |
|
| 2016 |
Otero-de-la-Roza A, DiLabio GA, Johnson ER. Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory. Journal of Chemical Theory and Computation. 12: 3160-75. PMID 27243962 DOI: 10.1021/Acs.Jctc.6B00298 |
0.706 |
|
| 2016 |
van Santen JA, Rahemtulla S, Salamone M, Bietti M, DiLabio GA. A computational and experimental re-examination of the reaction of the benzyloxyl radical with DMSO Computational and Theoretical Chemistry. 1077: 74-79. DOI: 10.1016/j.comptc.2015.10.030 |
0.308 |
|
| 2015 |
van Santen JA, DiLabio GA. Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation. The Journal of Physical Chemistry. A. 119: 6703-13. PMID 26030132 DOI: 10.1021/acs.jpca.5b02809 |
0.348 |
|
| 2015 |
Johnson ER, Clarkin OJ, Dale SG, DiLabio GA. Kinetics of the addition of olefins to Si-centered radicals: the critical role of dispersion interactions revealed by theory and experiment. The Journal of Physical Chemistry. A. 119: 5883-8. PMID 25950108 DOI: 10.1021/Acs.Jpca.5B03251 |
0.687 |
|
| 2014 |
Otero-de-la-Roza A, Johnson ER, DiLabio GA. Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error. Journal of Chemical Theory and Computation. 10: 5436-47. PMID 26583227 DOI: 10.1021/Ct500899H |
0.719 |
|
| 2014 |
Salamone M, Milan M, DiLabio GA, Bietti M. Absolute rate constants for hydrogen atom transfer from tertiary amides to the cumyloxyl radical: evaluating the role of stereoelectronic effects. The Journal of Organic Chemistry. 79: 7179-84. PMID 25010592 DOI: 10.1021/Jo5013459 |
0.41 |
|
| 2014 |
DiLabio GA, Koleini M. Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory. The Journal of Chemical Physics. 140: 18A542. PMID 24832350 DOI: 10.1063/1.4872036 |
0.489 |
|
| 2014 |
Mazzonna M, Bietti M, DiLabio GA, Lanzalunga O, Salamone M. Importance of π-stacking interactions in the hydrogen atom transfer reactions from activated phenols to short-lived N-oxyl radicals. The Journal of Organic Chemistry. 79: 5209-18. PMID 24784172 DOI: 10.1021/Jo500789V |
0.4 |
|
| 2014 |
Dilabio GA, Koleini M. Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory Journal of Chemical Physics. 140. DOI: 10.1063/1.4872036 |
0.321 |
|
| 2013 |
Torres E, DiLabio GA. Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods. Journal of Chemical Theory and Computation. 9: 3342-9. PMID 26584091 DOI: 10.1021/Ct4003114 |
0.393 |
|
| 2013 |
Johnson ER, Otero-de-la-Roza A, Dale SG, DiLabio GA. Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory. The Journal of Chemical Physics. 139: 214109. PMID 24320366 DOI: 10.1063/1.4832325 |
0.713 |
|
| 2013 |
DiLabio GA, Johnson ER, Otero-de-la-Roza A. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies. Physical Chemistry Chemical Physics : Pccp. 15: 12821-8. PMID 23803877 DOI: 10.1039/C3Cp51559A |
0.729 |
|
| 2013 |
Salamone M, Milan M, DiLabio GA, Bietti M. Reactions of the cumyloxyl and benzyloxyl radicals with tertiary amides. Hydrogen abstraction selectivity and the role of specific substrate-radical hydrogen bonding. The Journal of Organic Chemistry. 78: 5909-17. PMID 23713448 DOI: 10.1021/Jo400535U |
0.392 |
|
| 2013 |
Johnson ER, Salamone M, Bietti M, DiLabio GA. Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer. The Journal of Physical Chemistry. A. 117: 947-52. PMID 23323943 DOI: 10.1021/Jp3084309 |
0.703 |
|
| 2013 |
Salamone M, Mangiacapra L, DiLabio GA, Bietti M. 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. Journal of the American Chemical Society. 135: 415-23. PMID 23215017 DOI: 10.1021/Ja309579T |
0.347 |
|
| 2013 |
Johnson ER, Salamone M, Bietti M, Dilabio GA. Modeling noncovalent radical-molecule interactions using conventional density-functional theory: Beware erroneous charge transfer Journal of Physical Chemistry A. 117: 947-952. DOI: 10.1021/jp3084309 |
0.683 |
|
| 2013 |
DiLabio GA, Koleini M, Torres E. Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions Theoretical Chemistry Accounts. 132: 1-13. DOI: 10.1007/s00214-013-1389-x |
0.364 |
|
| 2012 |
Torres E, DiLabio GA. A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP. The Journal of Physical Chemistry Letters. 3: 1738-44. PMID 26291852 DOI: 10.1021/Jz300554Y |
0.439 |
|
| 2012 |
Salamone M, DiLabio GA, Bietti M. Reactions of the cumyloxyl and benzyloxyl radicals with strong hydrogen bond acceptors. Large enhancements in hydrogen abstraction reactivity determined by substrate/radical hydrogen bonding. The Journal of Organic Chemistry. 77: 10479-87. PMID 23153316 DOI: 10.1021/Jo3019889 |
0.382 |
|
| 2012 |
Ryan PM, Livadaru L, DiLabio GA, Wolkow RA. Organic nanostructures on hydrogen-terminated silicon report on electric field modulation of dangling bond charge state. Journal of the American Chemical Society. 134: 12054-63. PMID 22708929 DOI: 10.1021/Ja3017208 |
0.358 |
|
| 2012 |
Bietti M, Salamone M, DiLabio GA, Jockusch S, Turro NJ. Kinetic solvent effects on hydrogen abstraction from phenol by the cumyloxyl radical. Toward an understanding of the role of protic solvents. The Journal of Organic Chemistry. 77: 1267-72. PMID 22263528 DOI: 10.1021/Jo201454C |
0.377 |
|
| 2012 |
Torres E, Dilabio GA. A (nearly) universally applicable method for modeling noncovalent interactions using B3LYP Journal of Physical Chemistry Letters. 3: 1738-1744. DOI: 10.1021/jz300554y |
0.331 |
|
| 2011 |
Mackie ID, DiLabio GA. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies. The Journal of Chemical Physics. 135: 134318. PMID 21992316 DOI: 10.1063/1.3643839 |
0.438 |
|
| 2011 |
Salamone M, DiLabio GA, Bietti M. 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. Journal of the American Chemical Society. 133: 16625-34. PMID 21895002 DOI: 10.1021/Ja206890Y |
0.366 |
|
| 2011 |
Foti MC, Daquino C, DiLabio GA, Ingold KU. Kinetics of the oxidation of quercetin by 2,2-diphenyl-1-picrylhydrazyl (dpph•). Organic Letters. 13: 4826-9. PMID 21846127 DOI: 10.1021/Ol2019086 |
0.457 |
|
| 2011 |
Salamone M, DiLabio GA, Bietti M. 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. The Journal of Organic Chemistry. 76: 6264-70. PMID 21714502 DOI: 10.1021/Jo201025J |
0.381 |
|
| 2011 |
Zikovsky J, Dogel SA, Salomons MH, Pitters JL, DiLabio GA, Wolkow RA. Indications of field-directing and self-templating effects on the formation of organic lines on silicon. The Journal of Chemical Physics. 134: 114707. PMID 21428656 DOI: 10.1063/1.3562367 |
0.352 |
|
| 2011 |
Bietti M, DiLabio GA, Lanzalunga O, Salamone M. Time-resolved kinetic study of the electron-transfer reactions between ring-substituted cumyloxyl radicals and alkylferrocenes. Evidence for an inner-sphere mechanism. The Journal of Organic Chemistry. 76: 1789-94. PMID 21344953 DOI: 10.1021/Jo102420P |
0.361 |
|
| 2011 |
Billone PS, Johnson PA, Lin S, Scaiano JC, DiLabio GA, Ingold KU. Accurate O-H bond dissociation energy differences of hydroxylamines determined by EPR spectroscopy: computational insight into stereoelectronic effects on BDEs and EPR spectral parameters. The Journal of Organic Chemistry. 76: 631-6. PMID 21182264 DOI: 10.1021/Jo1021794 |
0.535 |
|
| 2011 |
Mackie ID, DiLabio GA. CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials. Physical Chemistry Chemical Physics : Pccp. 13: 2780-7. PMID 21152662 DOI: 10.1039/C0Cp01537G |
0.342 |
|
| 2011 |
Salamone M, Anastasi G, Bietti M, DiLabio GA. Diffusion controlled hydrogen atom abstraction from tertiary amines by the benzyloxyl radical. The importance of C-H/N hydrogen bonding. Organic Letters. 13: 260-3. PMID 21141985 DOI: 10.1021/Ol102690U |
0.368 |
|
| 2011 |
Ingold KU, Dilabio GA. A computational study of the fluctional behaviour of group 14 substituted ortho -semiquinone radicals Canadian Journal of Chemistry. 89: 235-240. DOI: 10.1139/V10-082 |
0.369 |
|
| 2010 |
Bietti M, DiLabio GA, Lanzalunga O, Salamone M. Electron transfer properties of alkoxyl radicals. A time-resolved kinetic study of the reactions of the tert-butoxyl, cumyloxyl, and benzyloxyl radicals with alkyl ferrocenes. The Journal of Organic Chemistry. 75: 5875-81. PMID 20701396 DOI: 10.1021/Jo100931A |
0.35 |
|
| 2010 |
DiLabio GA, Ingold KU, Lin S, Litwinienko G, Mozenson O, Mulder P, Tidwell TT. Isomerization of triphenylmethoxyl: the Wieland free-radical rearrangement revisited a century later. Angewandte Chemie (International Ed. in English). 49: 5982-5. PMID 20672259 DOI: 10.1002/Anie.201001008 |
0.482 |
|
| 2010 |
Mackie ID, Dilabio GA. Accurate dispersion interactions from standard density-functional theory methods with small basis sets. Physical Chemistry Chemical Physics : Pccp. 12: 6092-8. PMID 20424783 DOI: 10.1039/B919152F |
0.394 |
|
| 2010 |
Coyle JP, Johnson PA, DiLabio GA, Barry ST, Müller J. Gas-phase thermolysis of a guanidinate precursor of copper studied by matrix isolation, time-of-flight mass spectrometry, and computational chemistry. Inorganic Chemistry. 49: 2844-50. PMID 20151641 DOI: 10.1021/Ic902247W |
0.314 |
|
| 2010 |
Ingold KU, Dilabio GA. Is the oxygen "side-on", or "end-on" and fluctional, in peroxyl radicals with magnetically equivalent oxygen atoms? Canadian Journal of Chemistry. 88: 1053-1056. DOI: 10.1139/V10-071 |
0.372 |
|
| 2010 |
Livadaru L, Xue P, Shaterzadeh-Yazdi Z, Dilabio GA, Mutus J, Pitters JL, Sanders BC, Wolkow RA. Dangling-bond charge qubit on a silicon surface New Journal of Physics. 12. DOI: 10.1088/1367-2630/12/8/083018 |
0.317 |
|
| 2010 |
McClure SA, Buriak JM, Dilabio GA. Transport properties of thiophenes: Insights from density-functional theory modeling using dispersion-correcting potentials Journal of Physical Chemistry C. 114: 10952-10961. DOI: 10.1021/Jp912122Q |
0.439 |
|
| 2010 |
Sinha S, Dilabio GA, Wolkow RA. Experimental and theoretical exploration of the anisotropy of styrene diffusion on hydrogen terminated Si(100)-2 × 1 Journal of Physical Chemistry C. 114: 7364-7371. DOI: 10.1021/Jp909369K |
0.322 |
|
| 2010 |
Smeu M, Dilabio GA. Calculations of electron transport through simple π-and σ-type radicals Journal of Physical Chemistry C. 114: 17874-17879. DOI: 10.1021/Jp105589Y |
0.396 |
|
| 2010 |
MacKie ID, Dilabio GA. Importance of the inclusion of dispersion in the modeling of asphaltene dimers Energy and Fuels. 24: 6468-6475. DOI: 10.1021/Ef100797H |
0.401 |
|
| 2010 |
DiLabio GA, Ingold KU, Lin S, Litwinienko G, Mozenson O, Mulder P, Tidwell TT. Cover Picture: Isomerization of Triphenylmethoxyl: The Wieland Free-Radical Rearrangement Revisited a Century Later (Angew. Chem. Int. Ed. 34/2010) Angewandte Chemie. 49: 5803-5803. DOI: 10.1002/Anie.201003622 |
0.464 |
|
| 2010 |
DiLabio GA, Ingold KU, Lin S, Litwinienko G, Mozenson O, Mulder P, Tidwell TT. Titelbild: Isomerization of Triphenylmethoxyl: The Wieland Free‐Radical Rearrangement Revisited a Century Later (Angew. Chem. 34/2010) Angewandte Chemie. 122: 5939-5939. DOI: 10.1002/Ange.201003622 |
0.425 |
|
| 2009 |
Johnson ER, Dilabio GA. Radicals as hydrogen bond donors and acceptors. Interdisciplinary Sciences, Computational Life Sciences. 1: 133-40. PMID 20640827 DOI: 10.1007/S12539-009-0024-3 |
0.716 |
|
| 2009 |
Johnson ER, Becke AD, Sherrill CD, DiLabio GA. Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes. The Journal of Chemical Physics. 131: 034111. PMID 19624185 DOI: 10.1063/1.3177061 |
0.697 |
|
| 2009 |
Litwinienko G, DiLabio GA, Mulder P, Korth HG, Ingold KU. Intramolecular and intermolecular hydrogen bond formation by some ortho-substituted phenols: some surprising results from an experimental and theoretical investigation. The Journal of Physical Chemistry. A. 113: 6275-88. PMID 19473035 DOI: 10.1021/Jp900876Q |
0.495 |
|
| 2009 |
Mackie ID, McClure SA, DiLabio GA. Binding in thiophene and benzothiophene dimers investigated by density functional theory with dispersion-correcting potentials. The Journal of Physical Chemistry. A. 113: 5476-84. PMID 19361188 DOI: 10.1021/Jp901001W |
0.405 |
|
| 2009 |
Dilabio GA, Johnson ER, Pitters J. Pentacene binds strongly to hydrogen-terminated silicon surfaces via dispersion interactions Journal of Physical Chemistry C. 113: 9969-9973. DOI: 10.1021/Jp902126B |
0.711 |
|
| 2009 |
Johnson ER, DiLabio GA. Theoretical study of dispersion binding of hydrocarbon molecules to hydrogen-terminated silicon(100)-2x 1 Journal of Physical Chemistry C. 113: 5681-5689. DOI: 10.1021/Jp8105056 |
0.727 |
|
| 2009 |
Johnson ER, DiLabio GA. Convergence of calculated nuclear magnetic resonance chemical shifts in a protein with respect to quantum mechanical model size Journal of Molecular Structure: Theochem. 898: 56-61. DOI: 10.1016/J.Theochem.2008.07.042 |
0.682 |
|
| 2009 |
Johnson ER, Mackie ID, DiLabio GA. Dispersion interactions in density-functional theory Journal of Physical Organic Chemistry. 22: 1127-1135. DOI: 10.1002/Poc.1606 |
0.696 |
|
| 2008 |
Foti MC, Daquino C, Mackie ID, DiLabio GA, Ingold KU. 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. The Journal of Organic Chemistry. 73: 9270-82. PMID 18991378 DOI: 10.1021/Jo8016555 |
0.598 |
|
| 2008 |
Mackie ID, DiLabio GA. Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections. The Journal of Physical Chemistry. A. 112: 10968-76. PMID 18828578 DOI: 10.1021/Jp806162T |
0.451 |
|
| 2008 |
Smeu M, Wolkow RA, DiLabio GA. Theoretical investigation of electron transport modulation through benzenedithiol by substituent groups. The Journal of Chemical Physics. 129: 034707. PMID 18647038 DOI: 10.1063/1.2955463 |
0.374 |
|
| 2008 |
Mackie ID, Govindhakannan J, DiLabio GA. Thermochemical and kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium. The Journal of Physical Chemistry. A. 112: 4004-10. PMID 18358014 DOI: 10.1021/Jp710656F |
0.386 |
|
| 2008 |
Foti MC, Daquino C, DiLabio GA, Ingold KU. A meta effect in nonphotochemical processes: the homolytic chemistry of m-methoxyphenol. The Journal of Organic Chemistry. 73: 2408-11. PMID 18294001 DOI: 10.1021/Jo702520R |
0.471 |
|
| 2008 |
Valgimigli L, Amorati R, Fumo MG, DiLabio GA, Pedulli GF, Ingold KU, Pratt DA. The unusual reaction of semiquinone radicals with molecular oxygen. The Journal of Organic Chemistry. 73: 1830-41. PMID 18260673 DOI: 10.1021/Jo7024543 |
0.527 |
|
| 2008 |
Anagaw AY, Wolkow RA, DiLabio GA. Theoretical study of work function modification by organic molecule-derived linear nanostructure on H-silicon(100)-2 x 1 Journal of Physical Chemistry C. 112: 3780-3784. DOI: 10.1021/Jp710065T |
0.376 |
|
| 2008 |
Foti MC, Daquino C, DiLabio GA, Ingold KU. A meta effect in nonphotochemical processes: The homolytic chemistry of m-methoxyphenol (Journal of Organic Chemistry (2008) 73, (2408-2411)) Journal of Organic Chemistry. 73: 7440. DOI: 10.1021/jo8014374 |
0.319 |
|
| 2008 |
Zikovsky J, Dogel SA, Sinha S, DiLabio GA, Wolkow RA. 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 Chemical Physics Letters. 458: 117-121. DOI: 10.1016/J.Cplett.2008.04.053 |
0.352 |
|
| 2008 |
DiLabio GA. Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers Chemical Physics Letters. 455: 348-353. DOI: 10.1016/J.Cplett.2008.02.110 |
0.413 |
|
| 2007 |
Zikovsky J, Dogel SA, Haider MB, DiLabio GA, Wolkow RA. Self-directed growth of contiguous perpendicular molecular lines on H-Si(100) surfaces. The Journal of Physical Chemistry. A. 111: 12257-9. PMID 17867660 DOI: 10.1021/Jp074389P |
0.329 |
|
| 2007 |
DiLabio GA, Ingold KU, Walton JC. Characterization of equatorial and axial six-membered-ring peroxyl radicals. The Journal of Organic Chemistry. 72: 8095-8. PMID 17850162 DOI: 10.1021/Jo7014592 |
0.477 |
|
| 2007 |
Smeu M, DiLabio GA. Rearrangement of the 1,1-diphenylethoxyl radical is not concerted but occurs through a bridged intermediate. The Journal of Organic Chemistry. 72: 4520-3. PMID 17488039 DOI: 10.1021/Jo070126F |
0.359 |
|
| 2007 |
DiLabio GA, Johnson ER. Lone pair-pi and pi-pi interactions play an important role in proton-coupled electron transfer reactions. Journal of the American Chemical Society. 129: 6199-203. PMID 17444643 DOI: 10.1021/Ja068090G |
0.715 |
|
| 2007 |
DiLabio GA, Dogel SA, Anagaw A, Pitters JL, Wolkow RA. Theoretical and spectroscopic study of the reaction of diethylhydroxylamine on silicon(100)-2 x 1. Physical Chemistry Chemical Physics : Pccp. 9: 1629-34. PMID 17429556 DOI: 10.1039/B613510B |
0.421 |
|
| 2007 |
Dogel SA, DiLabio GA, Zikovsky J, Pitters JL, Wolkow RA. Experimental and theoretical studies of trimethylene sulfide-derived nanostructures on p- and n-type H-silicon(100)-2 × 1 Journal of Physical Chemistry C. 111: 11965-11969. DOI: 10.1021/Jp072011L |
0.398 |
|
| 2007 |
Dogel IA, Dogel SA, Pitters JL, DiLabio GA, Wolkow RA. Chemical methods for the hydrogen termination of silicon dangling bonds Chemical Physics Letters. 448: 237-242. DOI: 10.1016/J.Cplett.2007.10.001 |
0.401 |
|
| 2007 |
Johnson ER, McKay DJJ, DiLabio GA. Hydrogen-bond strengths in large complexes: Efficient calculations using locally dense basis sets Chemical Physics Letters. 435: 201-207. DOI: 10.1016/J.Cplett.2006.12.080 |
0.721 |
|
| 2006 |
Ingold KU, Smeu M, Dilabio GA. 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. The Journal of Organic Chemistry. 71: 9906-8. PMID 17168621 DOI: 10.1021/Jo061898Z |
0.457 |
|
| 2006 |
Ingold KU, DiLabio GA. Bond strengths: the importance of hyperconjugation. Organic Letters. 8: 5923-5. PMID 17165895 DOI: 10.1021/Ol062293S |
0.495 |
|
| 2006 |
Mulder P, Mozenson O, Lin S, Bernardes CE, Minas da Piedade ME, Santos AF, Ribeiro da Silva MA, Dilabio GA, Korth HG, Ingold KU. Effect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational study. The Journal of Physical Chemistry. A. 110: 9949-58. PMID 16898699 DOI: 10.1021/Jp062781H |
0.514 |
|
| 2006 |
Pitters JL, Dogel I, DiLabio GA, Wolkow RA. Linear nanostructure formation of aldehydes by self-directed growth on hydrogen-terminated silicon(100). The Journal of Physical Chemistry. B. 110: 2159-63. PMID 16471799 DOI: 10.1021/Jp055153T |
0.354 |
|
| 2006 |
Litwinienko G, DiLabio GA, Ingold KU. A theoretical and experimental investigation of some unusual intermolecular hydrogen-bond IR bands - Appearances can be deceptive Canadian Journal of Chemistry. 84: 1371-1379. DOI: 10.1139/V06-097 |
0.488 |
|
| 2006 |
Spinney HA, Yap GPA, Korobkov I, DiLabio G, Richeson DS. Construction of a stable N-heterocyclic phosphenium cation with an electron-rich framework and its complexation to rhodium Organometallics. 25: 3541-3543. DOI: 10.1021/Om060466B |
0.333 |
|
| 2006 |
DiLabio GA, Dogel SA, Wolkow RA. 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 Surface Science. 600. DOI: 10.1016/J.Susc.2006.05.057 |
0.362 |
|
| 2006 |
Clarkin OJ, DiLabio GA. Theoretical study of the thermochemistry and kinetics of the addition of silyl radical to ethylene Chemical Physics Letters. 425: 201-204. DOI: 10.1016/J.Cplett.2006.05.030 |
0.375 |
|
| 2006 |
Johnson ER, DiLabio GA. Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods Chemical Physics Letters. 419: 333-339. DOI: 10.1016/J.Cplett.2005.11.099 |
0.727 |
|
| 2006 |
DiLabio GA, Mulder P. Comment on "the enthalpy of the O-H homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations" by B.J. Costa Cabral and S. Canuto [Chem. Phys. Lett. 406 (2005) 300-305] Chemical Physics Letters. 417: 566-569. DOI: 10.1016/J.Cplett.2005.09.139 |
0.41 |
|
| 2005 |
Mulder P, Korth HG, Pratt DA, DiLabio GA, Valgimigli L, Pedulli GF, Ingold KU. Critical re-evaluation of the O-H bond dissociation enthalpy in phenol. The Journal of Physical Chemistry. A. 109: 2647-55. PMID 16833571 DOI: 10.1021/Jp047148F |
0.517 |
|
| 2005 |
Bazinet P, Yap GP, DiLabio GA, Richeson DS. Synthesis and molecular and extended structures for a diaminonaphthalene-derived bis(amido)stannylene. Inorganic Chemistry. 44: 4616-21. PMID 15962969 DOI: 10.1021/Ic050238U |
0.335 |
|
| 2005 |
Piva PG, DiLabio GA, Pitters JL, Zikovsky J, Rezeq M, Dogel S, Hofer WA, Wolkow RA. Field regulation of single-molecule conductivity by a charged surface atom. Nature. 435: 658-61. PMID 15931218 DOI: 10.1038/Nature03563 |
0.335 |
|
| 2005 |
DiLabio GA, Ingold KU. A theoretical study of the iminoxyl/oxime self-exchange reaction. A five-center, cyclic proton-coupled electron transfer. Journal of the American Chemical Society. 127: 6693-9. PMID 15869291 DOI: 10.1021/Ja0500409 |
0.519 |
|
| 2005 |
Rowley CN, DiLabio GA, Barry ST. Theoretical and synthetic investigations of carbodiimide insertions into Al-CH3 and Al-N(CH3)2 bonds. Inorganic Chemistry. 44: 1983-91. PMID 15762725 DOI: 10.1021/Ic048501Z |
0.319 |
|
| 2005 |
DiLabio GA, Wolkow RA, Johnson ER. Efficient silicon surface and cluster modeling using quantum capping potentials. The Journal of Chemical Physics. 122: 44708. PMID 15740284 DOI: 10.1063/1.1839857 |
0.68 |
|
| 2005 |
Johnson ER, Wolkow RA, DiLabio GA. Reply to comment on ‘Application of 25 density functionals to dispersion-bound homomolecular dimers’ [Chem. Phys. Lett. 394 (2004) 334–338] Chemical Physics Letters. 401: 595-596. DOI: 10.1016/J.Cplett.2004.11.092 |
0.668 |
|
| 2004 |
DiLabio GA, Piva PG, Kruse P, Wolkow RA. Dispersion interactions enable the self-directed growth of linear alkane nanostructures covalently bound to silicon. Journal of the American Chemical Society. 126: 16048-50. PMID 15584738 DOI: 10.1021/Ja0460007 |
0.309 |
|
| 2004 |
DiLabio GA, Ingold KU, Roydhouse MD, Walton JC. Axial and equatorial cyclohexylacyl and tetrahydropyranyl-2-acyl radicals. An experimental and theoretical study. Organic Letters. 6: 4319-22. PMID 15524473 DOI: 10.1021/ol0481683 |
0.448 |
|
| 2004 |
Moon S, Christiansen PA, DiLabio GA. Quantum capping potentials with point charges: a simple QM/MM approach for the calculation of large-molecule NMR shielding tensors. The Journal of Chemical Physics. 120: 9080-6. PMID 15267843 DOI: 10.1063/1.1689633 |
0.704 |
|
| 2004 |
Pratt DA, DiLabio GA, Mulder P, Ingold KU. Bond strengths of toluenes, anilines, and phenols: to hammett or not. Accounts of Chemical Research. 37: 334-40. PMID 15147174 DOI: 10.1021/Ar010010K |
0.482 |
|
| 2004 |
Mojumdar SC, Becker DA, DiLabio GA, Ley JJ, Barclay LR, Ingold KU. Kinetic studies on stilbazulenyl-bis-nitrone (STAZN), a nonphenolic chain-breaking antioxidant in solution, micelles, and lipid membranes. The Journal of Organic Chemistry. 69: 2929-36. PMID 15104428 DOI: 10.1021/Jo030390I |
0.447 |
|
| 2004 |
DiLabio GA, Ingold KU. Solvolysis of para-substituted cumyl chlorides. Brown and Okamoto's electrophilic substituent constants revisited using continuum solvent models. The Journal of Organic Chemistry. 69: 1620-4. PMID 14987020 DOI: 10.1021/Jo035693R |
0.473 |
|
| 2004 |
Tong X, Dilabio GA, Wolkow RA. A self-directed growth process for creating covalently bonded molecular assemblies on the H-Si(100)-3x1 surface Nano Letters. 4: 979-983. DOI: 10.1021/Nl049796G |
0.351 |
|
| 2004 |
Tong X, DiLabio GA, Clarkin OJ, Wolkow RA. Ring-Opening Radical Clock Reactions for Hybrid Organic-Silicon Surface Nanostructures: A New Self-Directed Growth Mechanism and Kinetic Insights Nano Letters. 4: 357-360. DOI: 10.1021/Nl035021G |
0.364 |
|
| 2004 |
Johnson ER, DiLabio GA. A theoretical study of the dispersion-bound silane-methane dimer Chemical Physics Letters. 397: 314-318. DOI: 10.1016/J.Cplett.2004.08.124 |
0.709 |
|
| 2004 |
Johnson ER, Wolkow RA, Dilabio GA. Application of 25 density functionals to dispersion-bound homomolecular dimers Chemical Physics Letters. 394: 334-338. DOI: 10.1016/J.Cplett.2004.07.029 |
0.716 |
|
| 2003 |
Foti MC, DiLabio GA, Ingold KU. Overlooked difference between hydrogen bonds of equal strength formed between catechol and an oxygen or nitrogen base. Experiments and DFT calculations. Journal of the American Chemical Society. 125: 14642-7. PMID 14624616 DOI: 10.1021/Ja036168C |
0.547 |
|
| 2003 |
Valgimigli L, Brigati G, Pedulli GF, DiLabio GA, Mastragostino M, Arbizzani C, Pratt DA. The effect of ring nitrogen atoms on the homolytic reactivity of phenolic compounds: understanding the radical-scavenging ability of 5-pyrimidinols. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4997-5010. PMID 14562318 DOI: 10.1002/Chem.200304960 |
0.389 |
|
| 2003 |
Johnson ER, Clarkin OJ, DiLabio GA. 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 Journal of Physical Chemistry A. 107: 9953-9963. DOI: 10.1021/Jp035315Q |
0.719 |
|
| 2002 |
Pratt DA, DiLabio GA, Valgimigli L, Pedulli GF, Ingold KU. Substituent effects on the bond dissociation enthalpies of aromatic amines. Journal of the American Chemical Society. 124: 11085-92. PMID 12224956 DOI: 10.1021/Ja026289X |
0.536 |
|
| 2002 |
DiLabio GA, Hurley MM, Christiansen PA. Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules Journal of Chemical Physics. 116: 9578-9584. DOI: 10.1063/1.1477182 |
0.69 |
|
| 2002 |
Kruse P, Johnson ER, DiLabio GA, Wolkow RA. Patterning of Vinylferrocene on H-Si(100) via Self-Directed Growth of Molecular Lines and STM-Induced Decomposition Nano Letters. 2: 807-810. DOI: 10.1021/Nl025628H |
0.661 |
|
| 2002 |
DiLabio GA, Litwinienko G, Lin S, Pratt DA, Ingold KU. Revised structure for the diphenylaminyl radical: The importance of theory in the assignment of electronic transitions in Ph2Ẋ (X = CH, N) and PhẎ (Y = CH2, NH, O) Journal of Physical Chemistry A. 106: 11719-11725. DOI: 10.1021/Jp026279I |
0.519 |
|
| 2001 |
Wright JS, Johnson ER, DiLabio GA. Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants. Journal of the American Chemical Society. 123: 1173-83. PMID 11456671 DOI: 10.1021/Ja002455U |
0.723 |
|
| 1999 |
Dilabio GA, Pratt DA, LoFaro AD, Wright JS. Theoretical study of X - H bond energetics (X = C, N, O, S): Application to substituent effects, gas phase acidities, and redox potentials Journal of Physical Chemistry A. 103: 1653-1661. DOI: 10.1021/Jp984369A |
0.49 |
|
| 1999 |
Dilabio GA. Using locally dense basis sets for the determination of molecular properties Journal of Physical Chemistry A. 103: 11414-11424. |
0.336 |
|
| 1998 |
DiLabio GA, Christiansen PA. Separability of spin-orbit correlation energies for the sixth-row main group hydride ground states Journal of Chemical Physics. 108: 7527-7533. DOI: 10.1063/1.476185 |
0.676 |
|
| 1998 |
DiLabio GA, Wright JS. Calculation of bond dissociation energies for large molecules using locally dense basis sets Chemical Physics Letters. 297: 181-186. |
0.373 |
|
| 1997 |
Wildman SA, DiLabio GA, Christiansen PA. Accurate relativistic effective potentials for the sixth-row main group elements Journal of Chemical Physics. 107: 9975-9979. DOI: 10.1063/1.475301 |
0.785 |
|
| 1992 |
Wright JS, DiLabio GA. Structure and stability of hydrogen rings Journal of Physical Chemistry. 96: 10793-10799. DOI: 10.1021/J100205A038 |
0.356 |
|
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