Recent Publications of Joseph Bozzelli

Refereed Journal Articles 2007 Published

Theoretical Study of the Oxidation Catalyst N-Hydroxyphthalimide (NHPI): Thermochemical Properties, Internal Rotor Potential, and Gas- and Liquid-Phase Bond Dissociation Energies
daSilva, G. and Bozzelli, J.W.
J. Phys. Chem. C, 111, 15, 5760 - 5765, 2007,  10.1021/jp068727i

Enthalpies of Formation, Bond Dissociation Energies and Reaction Paths for the Decomposition of Model Biofuels: Ethyl Propanoate and Methyl Butanoate
El-Nahas, A.M., Navarro, M.V., Simmie, J.M., Bozzelli, J.W., Curran, H.J., Dooley, S., and Metcalfe, W.  J. Phys. Chem. A, 111, 19, 3727 - 3739, 2007,  10.1021/jp067413s

Thermochemical Properties, _fH(298), S(298), and C_p(T), for n-Butyl and n-Pentyl Hydroperoxides and the Alkyl and Peroxy Radicals, Transition States, and Kinetics for Intramolecular Hydrogen Shift Reactions of the Peroxy Radicals  Zhu, L.; Bozzelli, J. W.; Kardos, L. M.  J. Phys. Chem. A.; (Article); 2007; 111(28); 6361-6377.  DOI: 10.1021/jp070342s

Enthalpies of Formation, Bond Dissociation Energies and Reaction Paths for the Decomposition of Model Biofuels: Ethyl Propanoate and Methyl Butanoate  El-Nahas, A. M.; Navarro, M. V.; Simmie, J. M.; Bozzelli, J. W.; Curran, H. J.; Dooley, S.; Metcalfe, W.  J. Phys. Chem. A.; (Article); 2007; 111(19); 3727-3739.  DOI: 10.1021/jp067413s

Toluene Combustion: Reaction Paths, Thermochemical Properties, and Kinetic Analysis for the Methylphenyl Radical + O₂ Reaction  da Silva, G.; Chen, C.-C.; Bozzelli, J. W. ; J. Phys. Chem. A.; (Article); 2007; 111(35); 8663-8676.  DOI: 10.1021/jp068640x

Quantum Chemical Study of the Thermal Decomposition of o-Quinone Methide (6-Methylene-2,4-cyclohexadien-1-one) da Silva, G.; Bozzelli, J. W.; J. Phys. Chem. A.; (Article); 2007; 111(32); 7987-7994.  DOI: 10.1021/jp073335c

Thermochemical and Kinetic Analysis on the Reactions of O₂ with Products from OH Addition to Isobutene, 2-Hydroxy-1,1-dimethylethyl, and 2-Hydroxy-2-methylpropyl Radicals: HO₂ Formation from Oxidation of Neopentane, Part II  Sun, H.; Bozzelli, J. W.; Law, C. K.  J. Phys. Chem. A.; (Article); 2007; 111(23); 4974-4986.

Thermochemistry, Bond Energies and Internal Rotor Potentials of Dimethyl Tetraoxide (CH₃OOOOCH₃), Gabriel da Silva and Joseph W. Bozzelli*   J. Phys Chem A jp075144f   ASAP

Thermochemistry of Oxabicyclo-Heptanes, Oxabicyclo-Heptene: Enthalpy of Formation, Entropy, Heat Capacity, and Group Additivity; Joseph W. Bozzelli and Indumathi Rajasekaran  J. Phys. Chem. Ref. Data, Vol. 36, No. 2, 2007, pg 663-691

Refereed Journal Articles 2007 Accepted

Retro-Diels-Alder dissociation reactions in the decomposition of five-member nitrogen-containing heterocycles, Gabriel da Silva and Joseph W. Bozzelli* , ACS Journal Organic Chem Joc 2007-01914-YR1

Formation of Criegee Intermediate in Low Temperature Oxidation of Dimethyl Sulfoxide^‡

Rubik Asatryan and Joseph W. Bozzelli*  accepted PCCP 2007. B716179D 

Thermodynamic Properties of the Species Resulting from the Phenyl Radical with O₂ Reaction System,    , Nadiia Sebbar, Henning Bockhorn and Joseph Bozzelli, KIN-07-0008 International J. Chemical Kinetics 2007.

Thermochemical properties of the Species Resulting from the Oxidative Degradation of Dibenzofuranyl Radical with O₂ System; Nadia Sebbar, Joseph W. Bozzelli* and Henning Bockhorn*

Combustion Science and Technology.

Refereed Journal Articles 2007 Submitted

Thermochemistry of Methyl and Ethyl Nitro, RNO₂, and Nitrite, RONO, Organic Compounds ^a

Rubik Asatryan and Joseph W. Bozzelli* Department of Chemistry and Environmental Science

New Jersey Institute of Technology, Newark, NJ 07102, John M. Simmie, Combustion Chemistry Centre, National University of Ireland, Galway, Ireland, Submitted  to J. Phys Chem A Chem. A.

 Reaction paths, kinetics, and thermochemical properties on the thioformyl radical (S=C•H) reaction with O₂ Li Zhu   and   Joseph W Bozzelli*       Submitted ACS Journal Physical Chemistry

Refereed Journal Articles 2006 

Bond Dissociation Energy of the Phenol O—H Bond from Ab Initio Calculations, Gabriel da Silva, Chiung-Chu Chen and Joseph W. Bozzelli*  Chemical Physics letters Chemical Physics Letters 424 (2006) 42–45

 Thermochemistry of Acetonyl and Related Radicals
El-Nahas, A.M., Bozzelli, J.W., Simmie, J.M., Navarro, M.V., Black, G., and Curran, H.J.
J. Phys. Chem. A, 110, 50, 13618 - 13623, 2006,  10.1021/jp065003y

Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of the <i>n</i>-Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals
daSilva, G. and Bozzelli, J.W.
J. Phys. Chem. A, 110, 48, 13058 - 13067, 2006,  10.1021/jp063772b

Quantum Chemical Study of the Structure and Thermochemistry of the Five-Membered Nitrogen-Containing Heterocycles and Their Anions and Radicals
daSilva, G., Moore, E.E., and Bozzelli, J.W.
J. Phys. Chem. A, 110, 51, 13979 - 13988, 2006,  10.1021/jp065150w

Thermodynamic Properties (Enthalpy, Bond Energy, Entropy, and Heat Capacity) and Internal Rotor Potentials of Vinyl Alcohol, Methyl Vinyl Ether, and Their Corresponding Radicals
daSilva, G., Kim, C.-H., and Bozzelli, J.W.
J. Phys. Chem. A, 110, 25, 7925 - 7934, 2006,  10.1021/jp0602878

Kinetics of the Multichannel Reaction of Methanethiyl Radical (CH3S•) with O2
Zhu, L. and Bozzelli, J.W.
J. Phys. Chem. A, 110, 21, 6923 - 6937, 2006,  10.1021/jp056209m

Propagation of Uncertainty in Chemically Activated Systems, Ioannis P. Androulakis, Jeffrey M. Grenda and Timothy A. Barckholtz  Joseph W. Bozzelli,;  AIChE Journal 2006 v 52.