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51

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

Bietti, Massimo, DiLabio, Gino A., Lanzalunga, Osvaldo, Salamone, Michela

Journal:

Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 1.75 MB

english, 2010

52

Structure and stability of hydrogen rings

Wright, James S., DiLabio, Gino A.

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 1020 KB

english, 1992

53

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

DiLabio, Gino A., Hurley, Margaret M., Christiansen, Phillip A.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 395 KB

english, 2002

54

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

Moon, Seongho, Christiansen, Phillip A., DiLabio, Gino A.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 498 KB

english, 2004

55

Characterization of Equatorial and Axial Six-Membered-Ring Peroxyl Radicals

DiLabio, Gino A., Ingold, Keith U., Walton, John C.

Journal:

Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 122 KB

english, 2007

56

Reactions of the Phthalimide N -Oxyl Radical (PINO) with Activated Phenols: The Contribution of π-Stacking Interactions to Hydrogen Atom Transfer Rates

D’Alfonso, Claudio, Bietti, Massimo, DiLabio, Gino A., Lanzalunga, Osvaldo, Salamone, Michela

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.25 MB

english, 2013

57

Modeling Noncovalent Radical–Molecule Interactions Using Conventional Density-Functional Theory: Beware Erroneous Charge Transfer

Johnson, Erin R., Salamone, Michela, Bietti, Massimo, DiLabio, Gino A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 870 KB

english, 2013

58

Bond Strengths: The Importance of Hyperconjugation

Ingold, K. U., DiLabio, Gino A.

Journal:

Organic Letters

Year:

2006

Language:

english

File:

PDF, 54 KB

english, 2006

59

Reactions of the Cumyloxyl and Benzyloxyl Radicals with Tertiary Amides. Hydrogen Abstraction Selectivity and the Role of Specific Substrate-Radical Hydrogen Bonding

Salamone, Michela, Milan, Michela, DiLabio, Gino A., Bietti, Massimo

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

60

5-Pyrimidinols: Novel Chain-Breaking Antioxidants More Effective than Phenols

Pratt, Derek A., DiLabio, Gino A., Brigati, Giovanni, Pedulli, Gian Franco, Valgimigli, Luca

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 35 KB

english, 2001

61

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

Smeu, Manuel, DiLabio, Gino A.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 327 KB

english, 2010

62

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

Torres, Edmanuel, DiLabio, Gino A.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.61 MB

english, 2013

63

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

DiLabio, Gino A., Johnson, Erin R., Otero-de-la-Roza, Alberto

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

64

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

Mackie, Iain D., DiLabio, Gino A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

65

Overlooked Difference between Hydrogen Bonds of Equal Strength Formed between Catechol and an Oxygen or Nitrogen Base. Experiments and DFT Calculations

Foti, Mario C., DiLabio, Gino A., Ingold, K. U.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

66

Intramolecular and Intermolecular Hydrogen Bond Formation by Some Ortho-Substituted Phenols: Some Surprising Results from an Experimental and Theoretical Investigation

Litwinienko, Grzegorz, DiLabio, Gino A., Mulder, Peter, Korth, Hans-Gert, Ingold, K. U.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.07 MB

english, 2009

67

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

Mackie, Iain D., DiLabio, Gino A.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1019 KB

english, 2010

68

Substituent Effects on the Bond Dissociation Enthalpies of Aromatic Amines

Pratt, Derek A., DiLabio, Gino A., Valgimigli, Luca, Pedulli, Gian Franco, Ingold, K. U.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 118 KB

english, 2002

69

Importance of π-Stacking Interactions in the Hydrogen Atom Transfer Reactions from Activated Phenols to Short-Lived N -Oxyl Radicals

Mazzonna, Marco, Bietti, Massimo, DiLabio, Gino A., Lanzalunga, Osvaldo, Salamone, Michela

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 934 KB

english, 2014

70

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

DiLabio, Gino A., Koleini, Mohammad, Torres, Edmanuel

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 344 KB

english, 2013

71

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

Torres, Edmanuel, DiLabio, Gino A.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

72

Importance of the Inclusion of Dispersion in the Modeling of Asphaltene Dimers

Mackie, Iain D., DiLabio, Gino A.

Journal:

Year:

2010

Language:

english

File:

PDF, 911 KB

english, 2010

73

Axial and Equatorial Cyclohexylacyl and Tetrahydropyranyl-2-acyl Radicals. An Experimental and Theoretical Study

DiLabio, Gino A., Ingold, Keith U., Roydhouse, Mark D., Walton, John C.

Journal:

Organic Letters

Year:

2004

Language:

english

File:

PDF, 74 KB

english, 2004

74

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

DiLabio, Gino A., Johnson, Erin R.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 300 KB

english, 2007

75

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

Spinney, Heather A., Korobkov, Ilia, DiLabio, Gino A., Yap, Glen P. A., Richeson, Darrin S.

Journal:

Organometallics

Year:

2007

Language:

english

File:

PDF, 428 KB

english, 2007

76

Absolute Rate Constants for Hydrogen Atom Transfer from Tertiary Amides to the Cumyloxyl Radical: Evaluating the Role of Stereoelectronic Effects

Salamone, Michela, Milan, Michela, DiLabio, Gino A., Bietti, Massimo

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 823 KB

english, 2014

77

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

McClure, Sean A., Buriak, Jillian M., DiLabio, Gino A.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.01 MB

english, 2010

78

Synthesis and Molecular and Extended Structures for a Diaminonaphthalene-Derived Bis(amido)stannylene

Bazinet, Patrick, Yap, Glenn P. A., DiLabio, Gino A., Richeson, Darrin S.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

79

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

Tong, Xiao, DiLabio, Gino A., Wolkow, Robert A.

Journal:

Year:

2004

Language:

english

File:

PDF, 165 KB

english, 2004

80

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

Salamone, Michela, DiLabio, Gino A., Bietti, Massimo

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

81

Theoretical and Synthetic Investigations of Carbodiimide Insertions into Al−CH 3 and Al−N(CH 3 ) 2 Bonds

Rowley, Christopher N., DiLabio, Gino A., Barry, Seán T.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

82

Thermochemical and Kinetic Study of the Carbocation Ring Contraction of Cyclohexylium to Methylcyclopentylium

Mackie, Iain D., Govindhakannan, Jagannathan, DiLabio, Gino A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 192 KB

english, 2008

83

Binding in Thiophene and Benzothiophene Dimers Investigated By Density Functional Theory with Dispersion-Correcting Potentials

Mackie, Iain D., McClure, Sean A., DiLabio, Gino A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.98 MB

english, 2009

84

Effect of Ring Substitution on the S−H Bond Dissociation Enthalpies of Thiophenols. An Experimental and Computational Study

Mulder, Peter, Mozenson, Olga, Lin, Shuqiong, Bernardes, Carlos E. S., Minas da Piedade, Manuel E., Santos, Ana Filipa L. O. M., Ribeiro da Silva, Manuel A. V., DiLabio, Gino A., Korth, Hans-Gert, Ing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 138 KB

english, 2006

85

Self-Directed Growth of Contiguous Perpendicular Molecular Lines on H−Si(100) Surfaces †

Zikovsky, Janik, Dogel, Stanislav A., Haider, M. Baseer, DiLabio, Gino A., Wolkow, Robert A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 171 KB

english, 2007

86

Pentacene Binds Strongly to Hydrogen-Terminated Silicon Surfaces Via Dispersion Interactions

DiLabio, Gino A., Johnson, Erin R., Pitters, Jason

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

87

A Meta Effect in Nonphotochemical Processes: The Homolytic Chemistry of m -Methoxyphenol

Foti, Mario C., Daquino, Carmelo, DiLabio, Gino A., Ingold, K. U.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 72 KB

english, 2008

88

A Meta Effect in Nonphotochemical Processes: The Homolytic Chemistry of m -Methoxyphenol

Foti, Mario C., Daquino, Carmelo, DiLabio, Gino A., Ingold, K. U.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 122 KB

english, 2008

89

Solvolysis of para-Substituted Cumyl Chlorides. Brown and Okamoto's Electrophilic Substituent Constants Revisited Using Continuum Solvent Models

DiLabio, Gino A., Ingold, K. U.

Journal:

Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 105 KB

english, 2004

90

Dispersion Interactions Enable the Self-Directed Growth of Linear Alkane Nanostructures Covalently Bound to Silicon

DiLabio, Gino A., Piva, Paul G., Kruse, Peter, Wolkow, Robert A.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 212 KB

english, 2004

91

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

Kruse, Peter, Johnson, Erin R., DiLabio, Gino A., Wolkow, Robert A.

Journal:

Year:

2002

Language:

english

File:

PDF, 109 KB

english, 2002

92

Linear Nanostructure Formation of Aldehydes by Self-Directed Growth on Hydrogen-Terminated Silicon(100)

Pitters, Jason L., Dogel, Iana, DiLabio, Gino A., Wolkow, Robert A.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 244 KB

english, 2006

93

Rearrangement of the 1,1-Diphenylethoxyl Radical Is Not Concerted but Occurs through a Bridged Intermediate

Smeu, Manuel, DiLabio, Gino A.

Journal:

Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 63 KB

english, 2007

94

Diffusion Controlled Hydrogen Atom Abstraction from Tertiary Amines by the Benzyloxyl Radical. The Importance of C−H/N Hydrogen Bonding

Salamone, Michela, Anastasi, Gloria, Bietti, Massimo, DiLabio, Gino A.

Journal:

Organic Letters

Year:

2011

Language:

english

File:

PDF, 390 KB

english, 2011

95

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

Johnson, Erin R., DiLabio, Gino A.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.43 MB

english, 2009

96

Gas-Phase Thermolysis of a Guanidinate Precursor of Copper Studied by Matrix Isolation, Time-of-Flight Mass Spectrometry, and Computational Chemistry

Coyle, Jason P., Johnson, Paul A., DiLabio, Gino A., Barry, Seán T., Müller, Jens

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 956 KB

english, 2010

97

Revised Structure for the Diphenylaminyl Radical: The Importance of Theory in the Assignment of Electronic Transitions in Ph 2 X • (X = CH, N) and PhY • (Y = CH 2 , NH, O)

DiLabio, Gino A., Litwinienko, Grzegorz, Lin, Shuquiong, Pratt, Derek A., Ingold, K. U.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

98

Kinetic Studies on Stilbazulenyl-bis - nitrone (STAZN), a Nonphenolic Chain-Breaking Antioxidant in Solution, Micelles, and Lipid Membranes

Mojumdar, Subhash C., Becker, David A., DiLabio, Gino A., Ley, James J., Barclay, L. Ross C., Ingold, K. U.

Journal:

Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 185 KB

english, 2004

99

Controlled Coupling and Occupation of Silicon Atomic Quantum Dots at Room Temperature

Haider, M. Baseer, Pitters, Jason L., DiLabio, Gino A., Livadaru, Lucian, Mutus, Josh Y., Wolkow, Robert A.

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 518 KB

english, 2009

100

Kinetic and Theoretical Study of 4- e xo Ring Closures of Carbamoyl Radicals onto CC and CN Bonds

DiLabio, Gino A., Scanlan, Eoin M., Walton, John C.

Journal:

Organic Letters

Year:

2005

Language:

english

File:

PDF, 77 KB

english, 2005