146 Narimani, M., Adams, J., da Silva, G., Toxic Chemical Formation during Vaping of Ethyl Ester Flavor Additives: A Chemical Kinetic Modeling Study. Chemical Research in Toxicology 2022, 35, 522 - 528.
145 Khan, M. Y., Song, J., Narimani, M., da Silva, G., Thermal decomposition mechanism and kinetics of perfluorooctanoic acid (PFOA) and other perfluorinated carboxylic acids: a theoretical study. Environmental Science: Processes & Impacts 2022, 24, 2475 - 2487.
144 Shiels, O. J., Turner, J. A., Kelly, P. D., Blanksby, S. J., da Silva, G., Trevitt, A. J., Modelling reaction kinetics of distonic radical ions: a systematic investigation of phenyl-type radical addition to unsaturated hydrocarbons. Faraday Discussions 2022, 238, 475 - 490.
143 Levey, Z. D., Laws, B. A., Sundar, S. P., Nauta, K., Kable, S. H., da Silva, G., Stanton, J. F., Schmidt, T. W. PAH growth in flames and space: Formation of the phenalenyl radical. Journal of Physical Chemistry A 2022, 126, 101 - 108.
142 Sundar, S. P., Al-Hammadi, S., Ren, Z., da Silva, G., Thermal decomposition kinetics of the indenyl radical: A theoretical study. Journal of Physical Chemistry A 2021, 125, 2782 - 2790.
141 Brydon, S. C., da Silva, G., O'Hair, R. A. J., White, J. M., Experimental and theoretical investigations into the mechanisms of haliranium ion pi-ligand exchange reactions with cyclic alkenes in the gas phase. Physical Chemistry Chemical Physics 2021, 23, 25572 - 25589.
140 Shiels, O. J., Prendergast, M. B., Savee, J. D., Osborn, D. L., Taatjes, C. A., Blanksby, S. J., da Silva, G., Trevitt, A. J., Five vs. six membered-ring PAH products from reaction of o-methylphenyl radical and two C3H4 isomers. Physical Chemistry Chemical Physics 2021, 23, 14913 - 14924.
139 Krohn, O. A., Catani, K. J., Greenberg, J., Sundar, S. P., da Silva, G., Lewandowski, H. J., Isotope-specific reactions of acetonitrile (CH3CN) with trapped, translationally cold CCl+. Journal of Chemical Physics 2021, 154, 074305.
138 Al-Hammadi, S., da Silva, G., Thermal decomposition and isomerization of furfural and 2-pyrone: A theoretical kinetic study. Physical Chemistry Chemical Physics 2021, 23, 2046 - 2054.
137 Adewale, R., da Silva, G., Kinetics of C5H4 isomer + H reactions and incorporation of C5Hx (x = 3 - 5) chemistry into a detailed chemical kinetic model. Combustion and Flame 2021, 227, 227 - 237.
136 Sheils, O. J., Kelly, P. D., Bright, C. C., Poad, B. L. J., Blanksby, S. J., da Silva, G., Trevitt, A. J., Reactivity trends in the gas-phase addition of acetylene to the N-protonated aryl radical cations of pyridine, aniline, and benzonitrile. Journal of the American Society for Mass Spectrometry 2021, 32, 537 - 547.
135 Narimani, M., da Silva, G., Does 'dry hit' vaping of vitamin E acetate contribute to EVALI? Simulating toxic ketene formation during e-cigarette use. PLOS ONE 2020, 15, e0238140.
134 Narimani, M, da Silva, G., Pyrolysis of triclosan and its chlorinated derivatives. Journal of Physical Chemistry A 2020, 124, 8050 - 8056.
133 Brydon, S. C., da Silva, G., White, J. M., Evidence that pi-ligand exchange reactions of chalcogen iranium ions proceed via Huckel pseudocoarctate transition states. Journal of Physical Organic Chemistry 2020, 33, e4111.
132 Ren, Z., da Silva, G., Auto-oxidation of a volatile silicon compound: A theoretical study of the atmospheric chemistry of tetramethylsilane. Journal of Physical Chemistry A 2020, 124, 6544 - 6551.
131 Ashraful, A. M., da Silva, G., A detailed chemical kinetic model for the supercritical water oxidation of methylamine: The importance of imine formation. International Journal of Chemical Kinetics 2020, 52, 701 - 711.
130 Bhujel, M., Marshall, D. L., Maccarone, A. T., McKinnon, B. I., Trevitt, A. J., da Silva, G., Blanksby, S. J., Poad, B. L. J., Gas phase reactions of iodide and bromide anions with ozone: Evidence for stepwise and reversible reactions. Physical Chemistry Chemical Physics 2020, 22, 9982.
129 Shiels, O. J., Kelly, P. D., Blanksby, S. J., da Silva, G., Trevitt, A. J., Barrierless reactions of three benzonitrile radical cations. Australian Journal of Chemistry 2020, CH19606.
128 Muller, G., Jacovella, U., Catani, K. J., da Silva, G., Bieske, E. J., Electronic spectrum and photodissociation chemistry of the 1-butyn-3-yl cation, H3CCHCCH+. Journal of Physical Chemistry A 2020, 124, 2366-2371.
127 Carrascosa, E., Bull, J. N., Buntine, J. T., da Silva, G., Santos, P. F., Bieske, E. J., Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye. Chemical Physics Letters 2020, 137065.
126 So, S., Kirk, B. B., Wille, U., Trevitt, A. J., Blanksby, S. J., da Silva, G., Reactions of a distonic peroxyl radical anion influenced by SOMO-HOMO conversion: An example of anion-directed channel switching. Physical Chemistry Chemical Physics 2020, 22, 2130-2141.
125 Narimani, M., da Silva, G., Thermal decomposition kinetics of glyphosate (GP) and its metabolite aminomethylphosphonic acid (AMPA). Environmental Science: Processes and Impacts 2020, 22, 152-160.
124 Khan, M. Y., da Silva, G., Decomposition kinetics of perfluorinated sulfonic acids. Chemosphere 2020, 238, 124615.
123 Sutton, C. C. R., Lim, C.-Y., da Silva, G., Self-catalyzed keto-enol tautomerization of malonic acid. International Journal of Quantum Chemistry 2019, e26114.
122 Sullivan, E. N., Nichols, B., von Kugelgen, S., da Silva, G., Neumark, D. M., Multiphoton dissociation dynamics of the indenyl radical at 248 nm and 193 nm. Journal of Chemical Physics 2019, 151, 174303.
121 Ren, Z., da Silva, G., Atmospheric oxidation of piperazine initiated by OH: A theoretical kinetics investigation. ACS Earth and Space Chemistry 2019, 3, 2510-2516.
120 Kelly, P. D., Bright, C. C., Blanksby, S. J., da Silva, G., Trevitt, A. J., Molecular weight growth in the gas-phase reactions of dehydroanilinium radical cations with propene. Journal of Physical Chemistry A 2019, 123, 8881-8892.
119 Brydon, S. C., Ren, Z., da Silva, G., Lim, S. F., Khairallah, G. N., Rathjen, M. C., White, J. M., O'Hair, R. A. J., Experimental and DFT studies on the identity exchange reactions between phenyl chalcogen iranium ions and alkenes. Journal of Physical Chemistry A 2019, 123, 8200-8207.
118 Prendergast, M. B., Kirk, B., Savee, J., Osborn, D. L., Taatjes, C. A., Hemberger, P., Blanksby, S., da Silva, G., Trevitt, A., Product detection study of the gas-phase oxidation of methylphenyl radicals using synchrotron photoionisation mass spectrometry. Physical Chemistry Chemical Physics 2019, 21, 17939-17949.
117 Brydon, S. C., Lim, S. F., Khairallah, G. N., Maitre, P., Loire, E., da Silva, G., O'Hair, R. A. J., White, J. M., Reactions of thiiranium and sulphonium ions with alkenes in the gas-phase. Journal of Organic Chemistry 2019, 84, 10076-10087.
116 Alam, M. A., Ren, Z., da Silva, G., Nitramine and nitrosamine formation is a minor pathway in the atmopsheric oxidation of methylamine: A theoretical kinetic study of the CH3NH + O2 reaction. International Journal of Chemical Kinetics 2019, 51, 723-728.
115 Bull, J. N., West, C. W., Anstoter, C. S., da Silva, G., Bieske, E. J., Verlet, J. R. R., Ultrafast photoisomerisation of an isolated retinoid. Physical Chemistry Chemical Physics 2019, 21, 10567-10579.
114 Osterstrom, F. F., Andersen, C., da Silva, G., Mechanistic study of the reaction of CH2F2 with Cl atoms in the absence and presence of CH4 or C2H6: Decomposition of CHF2OH and fate of the CHF2O radical. Physical Chemistry Chemical Physics 2019, 21, 9376-9383.
113 Bull, J., da Silva, G., Scholz, M., Carrascosa, E., Bieske, E., Photoinitiated intramolecular proton transfer in deprotonated para-coumaric acid. Journal of Physical Chemistry A 2019, 123, 4419-4430.
112 Qiu, W., Gurr, P. A., da Silva, G., Qiao, G. G., Insights into the mechanochromism of spiropyran elastomers. Polymer Chemistry 2019, 10, 1650-1659.
111 Jacovella, U., da Silva, G., Bieske, E. J., Unveiling new isomers and rearrangement routes on the C7H8+ potential energy surface. Journal of Physical Chemistry A 2019, 123, 823-830.
110 da Silva, G., Improved rate coefficient expressions for the reaction of methyl bromide with OH and Cl. Chemical Physics Letters 2018, 706, 371-374.
109 So, S., Wille, U., da Silva, G., Photo-isomerization of methyl vinyl ketone and methacrolein in the troposphere: A theoretical investigation of ground state reaction pathways. ACS Earth and Space Chemistry 2018, 2, 753-764.
108 Bull, J. N., Scholz, M. S., Carrascosa, E., da Silva, G., Bieske, E. J., Double molecular photoswitch driven by light and collisions. Physical Review Letters 2018, 120, 223002.
107 Bull, J. N., Carrascosa, E., Mallo, N., Scholz, M. S., da Silva, G., Beves, J. E., Bieske, E. J., Photoscwitching an isolated donor-acceptor Stenhouse adduct. Journal of Physical Chemistry Letters 2018, 9, 665 - 671.
106 Reilly, N. J., da Silva, G., Wilcox, C. M., Ge, Z., Kokkin, D. L., Troy, T. P., Nauta, K., Kable, S. H., McCarthy, M. C., Schmidt, T., W., Interconversion of methyltropyl and xylyl radicals: a pathway unavailable to the benzyl-tropyl rearrangement. Journal of Physical Chemistry A 2018, 122, 1261 - 1269.
105 Steglich, M., Custodis, V. B. F., Trevitt, A. J., da Silva, G., Bodi, A., Hemberger, P., Photoelectron spectrum and energetics of the meta-xylylene diradical. Journal of the American Chemical Society 2017, 139, 14348 - 14351.
104 Sun, J., So, S., da Silva, G., The gas phase aldose-ketose isomerization mechanism: Direct interconversion of the model hydroxycarbonyls 2-hydroxypropanal and hydroxyacetone. International Journal of Quantum Chemistry 2017, 117, e25434.
- Front Cover
103 Lim, S. F., Harris, B. L., Khairallah, G. N., Bieske, E. J., Maitre, P., da Silva, G., Adamson, B. D., Scholz, M. S., Coughlan, N. J. A., O’Hair, R. A. J., Rathjen, M., Stares, D., White, J. M., Seleniranium ions undergo pi-ligand exchange via an associative mechanism in the gas phase. Journal of Organic Chemistry 2017, 82, 6289 - 6297.
102 Bright, C. C., Prendergast, M. B., Kelly, P. D., Bezzina, J. P., Blanksby, S. J., da Silva, G., Trevitt, A. J., Highly efficient gas-phase reactivity of protonated pyridine radicals with propene. Physical Chemistry Chemical Physics 2017, 19, 31072 - 31084.
101 da Silva, G., Mystery of 1-vinylpropargyl formation from acetylene addition to the propargyl radical: An open-and-shut case. Journal of Physical Chemistry A 2017, 121, 2086 - 2095.
100 Sutton, C. R., da Silva, G., Franks, G. V., Bonding of aqueous citrate with Zn2+ and ZnO nanoclusters: A theoretical study. ChemistrySelect 2017, 2, 2055 - 2064.
99 Catani, K. J., Muller, G., da Silva, G., Bieske, E. J., Electronic spectrum and photodissociation chemistry of the linear methyl propargyl cation H2C4H3+. Journal of Chemical Physics 2017, 146, 044307.
98 Foong, T. M., Brear, M. J., Morganti, K. J., da Silva, G., Yang, Y., Modeling end-gas autoignition of ethanol/gasoline surrogate blends in the cooperative fuel research engine. Energy & Fuels 2017, 31, 2378 - 2389.
97 Borduas, N., Abbatt, J. P. D., Murphy, J. G., So, S., da Silva, G., Gas-phase mechanisms of the reactions of reduced organic nitrogen compounds with OH radicals. Environmental Science & Technology 2016, 50, 11723 - 11734.
96 Borduas, N., Murphy, J. G., Wang, C., da Silva, G., Abbatt, J. P. D., Gas phase oxidation of nicotine by OH radicals: Kinetics, mechanisms, and formation of HNCO. Environmental Science & Technology Letters 2016, 3, 327 - 331.
95 da Silva, G., Decomposition of pyruvic acid on the ground-state potential energy surface. Journal of Physical Chemistry A 2016, 120, 276 - 283.
- Front Cover
94 Prendergast, M. B., Kirk, B. B., Savee, J. D., Osborn, J. D., Taatjes, C. A., Masters, K.-S., Blanksby, S. J., da Silva, G., Trevitt, A. J., Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: A combined neutral and distonic radical study. Physical Chemistry Chemical Physics 2016, 18, 4320 - 4332.
- Inside Front Cover
93 Hemberger, P., da Silva, G., Trevitt, A. J., Gerber, T., Bodi, A., Are the three hydroxyphenyl radical iosmers created equal? - The role of the phenoxy radical -. Physical Chemistry Chemical Physics 2015, 17, 30076 - 30083.
92 Khairallah, G. N., Maccarone, A. T., Pham, H. T., Benton, T. M., Ly, T., da Silva, G., Blanksby, S. J., O'Hair, R. A. J., Radical formation in the gas-phase ozonolysis of deprotonated cysteine. Angewandte Chemie International Edition 2015, 54, 12947 - 12951.
- Media coverage: (I) (II) (III)
- Featured in Chemistry in Australia
91 So, S., Wille, U., da Silva, G., A theoretical study of the photoisomerization of glycolaldehyde and subsequent OH radical-initiated oxidation of 1,2-ethenediol. Journal of Physical Chemistry A 2015, 119, 9812 - 9820.
90 Sutton, C. C. R., da Silva, G., Franks, G. V., Modelling the IR spectra of aqueous metal carboxylate complexes: Correlation between bonding geometry and stretching mode wavenumber shifts. Chemistry - A European Journal 2015, 21, 6801 - 6805.
89 Borduas, N., da Silva, G., Murphy, J. G., Abbatt, J. P. D., Experimental and theoretical understanding of the gas phase oxidation of atmospheric amides with OH radicals: Kinetics, products, and mechanisms. Journal of Physical Chemistry A 2015, 119, 4298 - 4308.
88 Morganti, K. J., Foong, T. M., Brear, M. J., da Silva, G., Yang, Y., Dryer, F. L., The autoignition of liquefied petroleum gas (LPG) in spark-ignition engines. Proceedings of the Combustion Institute 2015, 35, 2933 - 2940.
87 Thee, H., Smith, K. H., da Silva, G., Kentish, S. E., Stevens, G. W., Carbonic anhydrase promoted absorption of CO2 into potassium carbonate solutions. Greenhouse Gases: Science and Technology 2015, 5, 108 - 114.
86 Sutton, C. C. R., Franks, G. V., da Silva, G., Modeling the antisymmetric and symmetric stretching vibrational modes of aqueous carboxylate anions. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2015, 134, 535 - 542.
85 So, S., Kirk, B. B., Trevitt, A. J., Wille, U., Blanksby, S. J., da Silva, G., Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radical. Physical Chemistry Chemical Physics 2014, 16, 24954 - 24964.
84 Khairallah, G.K., da Silva, G., O'Hair, R.A.J., Molecular salt effects in the gas phase: LiCl and MgCl2 tune the kinetic basicity of the organometallates [HCCLiCl]- and [HCCMgCl2]-. Angewandte Chemie International Edition 2014, 53, 10979 - 10983.
- Inside Back Cover
- Featured in Chemistry in Australia
83 Woolley, M., Khairallah, G. N., da Silva, G., Donnelly, P. S., O'Hair, R. A. J., Direct versus Water-Mediated Protodecarboxylation of Acetic Acid Catalyzed by Group 10 Carboxylates, [(phen)M(O2CCH3)]+. Organometallics 2014, 33, 5185 - 5197.
82 So, S., Wille, U., da Silva, G., The atmospheric chemistry of enols: A theoretical study of the vinyl alcohol + OH + O2 reaction mechanism. Environmental Science & Technology 2014, 48, 6694 - 6701.
81 da Silva, G., Reaction of benzene with atomic carbon: pathways to fulvenallene and the fulvenallenyl radical in extraterrestrial atmospheres and the interstellar medium. Journal of Physical Chemistry A 2014, 118, 3967 - 3972.
80 Hemberger, P., Trevitt, A. J., Gerber, T., Ross, E., da Silva, G., Isomer-specific product detection of gas-phase xylyl radical rearrangement using VUV synchrotron photoionization. Journal of Physical Chemistry A 2014, 118, 3593 - 3604.
- Front Cover
79 Nicholas, N. J., da Silva, G., Kentish, S., Stevens, G. W., Use of vanadium (V) oxide as a catalyst for CO2 hydration in potassium carbonate systems. Industrial & Engineering Chemistry Research 2014, 53, 3029 - 3039.
- ACS Editors’ Choice
78 Morganti, K., Foong, T. M., Brear, M. J., da Silva, G., Yang, Y., Dryer, F., Design and analysis of a modified CFR engine for the octane rating of liquified petroleum gases (LPG). SAE International Journal of Fuels and Lubricants 2014, 7, 283 - 300.
77 Smith, K. H., Xiao, G., Mumford, K. A., Gouw, J., Indrawan, Thanumurthy, N., Quyn, D., Cuthbertson, R., Rayer, A. V., Nicholas, N., Lee, A., da Silva, G., Kentish, S. E., Harkin, T., Qader, A., Anderson, C., Hooper, B., Stevens, G. W., Demonstration of a concentrated potassium carbonate process for CO2 capture. Energy & Fuels 2014, 115, 299 - 306.
- Special Issue: 4th Sino-Australian Symposium on Advanced Coal Utilization
76 Thee, H., Nicholas, N. J., Smith, K. H., da Silva, G., Kentish, S. E., Stevens, G. W., A kinetic study of CO2 capture with potassium carbonate solutions promoted with various amino acids: Glycine, sarcosine and proline. International Journal of Greenhouse Gas Control 2014, 20, 212 - 222.
75 Foong, T. M., Morganti, K. J., Brear, M. J., da Silva, G., Yang, Y., Dryer, F. L., The octane numbers of ethanol blended with gasoline and its surrogates. Fuel 2014, 115, 727 - 739.
2013
74 Bland, J., da Silva, G., A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman.. AIMS Environmental Science 2013, 1, 12 - 25.
73 Woolley, M. J., Khairallah, G. N., da Silva, G., Donnelly, P. S., Yates, B. F., O’Hair, R. A. J., Role of the metal, ligand, and alkyl/aryl group in the hydrolysis reactions of group 10 organometallic cations [(L)M(R)]+. Organometallics 2013, 32, 6931 - 6944.
72 Adamson, B. D., Coughlan, N., da Silva, G., Bieske, E. J., Photoisomerization action spectroscopy of the carbocyanine dye DTC+ in the gas phase. Journal of Physical Chemistry A 2013, 117, 13319 - 13325.
- Special Issue: Terry A. Miller Festschrift
71 Prendergast, M. B., Cooper, P., Kirk, B. B., da Silva, G., Blanksby, S., Trevitt, A. J., Hydroxyl radical formation in the gas phase oxidation of distonic 2-methylphenyl radical cations. Physical Chemistry Chemical Physics 2013, 15, 20577 - 20584.
70 Hemberger, P., Trevitt, A. J., Ross, E., da Silva, G., Direct observation of para-xylylene as the decomposition product of the meta-xylyl radical using VUV synchrotron radiation. Journal of Physical Chemistry Letters 2013, 4, 2546 - 2550.
69 da Silva, G., Formation of nitrosamines and alkyldiazohydroxides in the gas phase: The CH3NH + NO reaction revisited. Environmental Science & Technology 2013, 47, 7766 - 7772.
68 Guo, D., Thee, H. Tan, C. Y., Chen, J., Fei, W., Kentish, S., Stevens, G. W., da Silva, G., Amino acids as carbon capture solvents: Chemical kinetics and mechanism of the glycine + CO2 reaction. Energy & Fuels 2013, 27, 3898 - 3904.
67 Foong, T. M., Morganti, K. J., Brear, M. J., da Silva, G., Yang, Y., Dryer, F. L., The effect of charge cooling on the RON of ethanol/gasoline blends. SAE International Journal of Fuels and Lubricants 2013, 6, 34 - 43.
66 Li, C., Lam, A. K. Y., Khairallah, G. N., White, J. M., O’Hair, R. A. J., da Silva, G., Using distonic radical ions to probe the chemistry of key combustion intermediates: The case of the benzoxyl radical anion. Journal of the American Society for Mass Spectrometry 2013, 24, 493 - 501.
- Front Cover
- Focus Issue: Distonic Ions
65 Morganti, K. J., Foong, T. M., Brear, M. J., da Silva, G., Yang, Y., Dryer, F. L., The research and motor octane numbers of liquefied petroleum gas (LPG). Fuel 2013, 108, 797 - 811.
64 Pinches, S. J., da Silva, G., On the separation of timescales in chemically activated reactions. International Journal of Chemical Kinetics 2013, 45, 387 - 396.
63 da Silva, G., G3X-K theory: A composite theoretical method for thermochemical kinetics. Chemical Physics Letters 2013, 558, 109 - 113.
62 Li, C. H. Khairallah, G. N., Lam, A. K. Y., O’Hair, R. A. J., Kirk, B. B., Blanksby, S. J., da Silva, G., Wille, U., Reaction of aromatic peroxyl radicals with alkynes: A mass spectrometric and computational study using the distonic radical ion approach. Chemistry: An Asian Journal 2013, 8, 450 - 464.
61 Ghani, W. A. W. A. K., Mohd, A., da Silva, G., Bachmann, R. T., Taufiq-Yap, Y. H., Rashid, U., Al-Muhtaseb, A. H., Biochar production from waste rubber-wood-sawdust and its potential use in C sequestration: Chemical and physical characterization. Industrial Crops and Products 2013, 44, 18 - 24.
60 da Silva, G., Bozzelli, J. W., Kinetics of the benzyl + O(3P) reaction: A quantum chemical/statistical reaction rate theory study. Physical Chemistry Chemical Physics 2012, 14, 16143 - 16154.
59 da Silva, G., Atmospheric chemistry of 2-aminoethanol (MEA): Reaction of the NH2CHCH2OH radical with O2. Journal of Physical Chemistry A 2012, 116, 10980 - 10986.
- Front Cover
58 Sutton, C. C. R., Franks, G. V., da Silva, G., First principles pKa calculations on carboxylic acids using the SMD solvation model: Effect of thermodynamic cycle, model chemistry, and explicit solvent molecules. Journal of Physical Chemistry B 2012, 116, 11999 - 12006.
57 Raj, A., da Silva, G., Chung, S.-H., Reaction mechanism for the free-edge oxidation of soot by O2. Combustion and Flame 2012, 159, 3423 - 3436.
56 Thee, H., Suryaputradinata, Y. A., Mumford, K. A., Smith, K. H., da Silva, G., Kentish, S. E., Stevens, G. W., A kinetic and process modeling study of CO2 capture with MEA-promoted potassium carbonate solutions. Chemical Engineering Journal 2012, 210, 271 - 279.
55 da Silva, G., Reaction of methacrolein with the hydroxyl radical in air: Incorporation of secondary O2 addition into the MACR + OH master equation. Journal of Physical Chemistry A 2012, 116, 5317 - 5324.
54 Robinson, P. S. D., Khairallah, G. N., da Silva, G., Lioe, H., O’Hair, R. A. J., Gold mediated C—I bond activation of iodobenzene. Angewandte Chemie International Edition 2012, 51, 3812 - 3817.
- Communications Section Frontispiece
- Featured in Chemistry in Australia
53 da Silva, G., Kirk, B. B., Trevitt, A. J., Blanksby, S. J. Concerted HO2 elimination from alpha-aminoalkylperoxyl free radicals: Experimental and theoretical evidence from the gas-phase NH2CHCO2- + O2 reaction. Journal of Physical Chemistry Letters 2012, 3, 805 - 811.
52 O’Connor Sraj, L., Khairallah, G. N., da Silva, G., O’Hair, R. A. J., Who wins: Pesci, Peters, or Deacon? Intrinsic reactivity orders for organocuprate formation via ligand decomposition. Organometallics 2012, 31, 1801 - 1807.
51 Lam, A. K. Y., Li, C., Khairallah, G. N., Kirk, B. B., Blanksby, S. J., Trevitt, A. J., Wille, U., O’Hair, R. A. J., da Silva, G. Gas-phase reactions of aryl radicals with 2-butyne: An experimental and theoretical investigation employing the N-methyl-pyridinium-4-yl radical cation. Physical Chemistry Chemical Physics 2012, 14, 2417 - 2426.
50 Thee, H., Smith, K. H., da Silva, G., Kentish, S. E., Stevens, G. W. Carbon dioxide absorption into unpromoted and borate-catalyzed potassium carbonate solutions. Chemical Engineering Journal 2012, 181-182, 694 - 701.
49 da Silva, G., Trevitt, A. J., Steinbauer, M, Hemberger, P. Pyrolysis of fulvenallene (C7H6) and fulvenallenyl (C7H5): Theoretical kinetics and experimental product detection. Chemical Physics Letters 2011, 517, 144 - 148.
48 Ly, T., Kirk, B. B., Hettiarachchi, P. I., Poad, B. L. J., Trevitt, A. J., da Silva, G., Blanksby, S. J. Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase. Physical Chemistry Chemical Physics 2011, 13, 16314 - 16323.
- Front Cover
47 Leeming, M. G., Khairallah, G. N., da Silva, G., O’Hair, R. A. J. Modeling solvation of magnesium centers by ether ligands: Gas-phase synthesis and hydrolysis of the organomagnesium cations [CH3Mg(3X-crown-X)]+ (X = 4-6). Organometallics 2011, 30, 4297 - 4307.
46 Guo, D., Thee, H., da Silva, G., Chen, J., Fei, W., Kentish, S., Stevens, G. W. Borate-catalyzed carbon dioxide hydration via the carbonic anhydrase mechanism. Environmental Science & Technology 2011, 45, 4802 - 4807.
45 da Silva, G., Trevitt, A. J. Chemically activated reactions on the C7H5 energy surface: Propargyl + diacetylene, i-C5H3 + acetylene, and n-C5H3 + acetylene. Physical Chemistry Chemical Physics 2011, 13, 8940 - 8952.
44 Rutz, L., da Silva, G., Bozzelli, J. W., Bockhorn, H. Reaction of the i-C4H5 (CH2CCHCH2) radical with O2. Journal of Physical Chemistry A 2011, 115, 1018 - 1026.
43 da Silva, G. Kinetics and mechanism of the glyoxal + HO2 reaction: Conversion of HO2 to OH by carbonyls. Journal of Physical Chemistry A 2011, 115, 291 - 297.
42 da Silva, G. Carboxylic acid catalyzed keto-enol tautomerizations in the gas phase. Angewandte Chemie International Edition 2010, 49, 7523 - 7525.
- Featured in Chemistry in Australia
41 Asatryan, R., da Silva, G., Bozzelli, J. W. Quantum chemical study of the acrolein (CH2CHCHO) + OH + O2 reactions. Journal of Physical Chemistry A 2010, 114, 8302 - 8311.
40 da Silva, G., Bozzelli, J. W. On the reactivity of methylbenzenes. Combustion and Flame 2010, 157, 2175 - 2183.
39 da Silva, G. Oxidation of carboxylic acids regenerates hydroxyl radicals in the unpolluted and nighttime troposphere. Journal of Physical Chemistry A 2010, 114, 6861 - 6869.
38 da Silva, G. Hydroxyl radical regeneration in the photochemical oxidation of glyoxal: Kinetics and mechanism of the HC(O)CO + O2 reaction. Physical Chemistry Chemical Physics 2010, 12, 6698 - 6705.
37 Asatryan, R., Bozzelli, J. W., da Silva, G., Swinnen, S., Nguyen, M. T. Formation and decomposition of chemically activated and stabilized hydrazine. Journal of Physical Chemistry A 2010, 114, 6235 - 6249.
36 da Silva, G., Cole, J. A., Bozzelli, J. W. Kinetics of the cyclopentadienyl + acetylene, fulvenallene + H, and 1-ethynylcyclopentadiene + H reactions. Journal of Physical Chemistry A 2010, 114, 2275 - 2283.
35 da Silva, G., Graham, C., Wang, Z.-F. Unimolecular beta-hydroxyperoxy radical decomposition with OH recycling in the photochemical oxidation of isoprene. Environmental Science & Technology 2010, 44, 250 - 256.
34 da Silva, G., Hamdan, M. R., Bozzelli, J. W. Oxidation of the benzyl radical: Mechanism, thermochemistry, and kinetics for the reactions of benzyl hydroperoxide. Journal of Chemical Theory and Computation 2009, 5, 3185 - 3194.
33 da Silva, G., Bozzelli, J. W. Role of the alpha-hydroxyethylperoxy radical in the reactions of acetaldehyde and vinyl alcohol with HO2. Chemical Physics Letters 2009, 483, 25 - 29.
32 da Silva, G., Bozzelli, J. W. The C7H5 fulvenallenyl radical as a combustion intermediate: Potential new pathways to two- and three-ring PAHs. Journal of Physical Chemistry A 2009, 113, 12045 - 12048.
31 da Silva, G., Moore, E., Bozzelli, J. W. Decomposition of methylbenzyl radicals in the pyrolysis and oxidation of xylenes. Journal of Physical Chemistry A 2009, 113, 10264 - 10278.
30 da Silva, G., Bozzelli, J. W. Indene formation from alkylated aromatics: Kinetics and products of the fulvenallene + acetylene reaction. Journal of Physical Chemistry A 2009, 113, 2009, 8971 - 8978.
29 da Silva, G., Bozzelli, J. W., Liang, L., Farrell, J. T. Ethanol oxidation: Kinetics of the alpha-hydroxyethyl radical + O2 reaction. Journal of Physical Chemistry A 2009, 113, 8923 - 8933.
28 da Silva, G., Bozzelli, J. W., Asatryan, R. Hydroxyl radical initiated oxidation of s-triazine: Hydrogen abstraction is faster than hydroxyl addition. Journal of Physical Chemistry A 2009, 113, 8596 - 8606.
27 da Silva, G., Bozzelli, J. W. Benzoxyl radical decomposition kinetics: Formation of benzaldehyde + H, phenyl + CH2O, and benzene + HCO. Journal of Physical Chemistry A 2009, 113, 6979 - 6986.
26 da Silva, G., Cole, J. A., Bozzelli, J. W. Thermal decomposition of the benzyl radical to fulvenallene (C7H6) + H. Journal of Physical Chemistry A 2009, 113, 6111 - 6120.
25 da Silva, G. Thermal decomposition of pyrazole to vinylcarbene + N2: A first principles/RRKM study. Chemical Physics Letters 2009, 474, 13 - 17.
24 da Silva, G., Bozzelli, J. W. Kinetic modeling of the benzyl + HO2 reaction. Proceedings of the Combustion Institute 2009, 32, 287 - 294.
23 da Silva, G., Bozzelli, J. W. Variational analysis of the phenyl + O2 and phenoxy + O reactions. Journal of Physical Chemistry A 2008, 112, 3566 - 3575.
22 da Silva, G., Bozzelli, J. W. Retro-[3+2]-cycloaddition reactions in the decomposition of five-membered nitrogen-containing heterocycles. Journal of Organic Chemistry 2008, 73, 1343 - 1353.
21 da Silva, G., Bozzelli, J. W. Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide. Journal of Physical Chemistry A 2007, 111, 12026 - 12036.
20 da Silva, G., Chen, C.-C., Bozzelli, J. W. Toluene combustion: reaction paths, thermochemical properties and kinetic analysis for the methylphenyl + O2 reaction. Journal of Physical Chemistry A 2007, 111, 8663 - 8676.
19 da Silva, G., Bozzelli, J. W. Quantum chemical study of the thermal decomposition of o-quinone methide (6-methylene-2,4-cyclohexadiene-1-one). Journal of Physical Chemistry A 2007, 111, 7987 - 7994.
18 da Silva, G., Dlugogorski, B. Z., Kennedy, E. M. Elementary reaction step model of the N-nitrosation of ammonia. International Journal of Chemical Kinetics 2007, 39, 645 - 656.
17 da Silva, G., Bozzelli, J. W. Theoretical study of the oxidation catalyst N-hydroxyphthalimide (NHPI): Thermochemical properties, internal rotor potential, and gas- and liquid-phase bond dissociation energies. Journal of Physical Chemistry C 2007, 111, 5760 - 5765.
16 da Silva, G., Kennedy, E. M., Dlugogorski, B. Z. Nucleophilic reactivity of aniline derivatives towards the nitroso group. Journal of Physical Organic Chemistry 2007, 20, 167 - 179.
15 da Silva, G., Kennedy, E. M., Dlugogorski, B. Z. Ab initio study of bonding between nucleophilic species and the nitroso group. Journal of Physical Chemistry A 2007, 111, 1300 - 1306.
14 da Silva, G., Moore, E. E., Bozzelli, J. W. Quantum chemical study of the structure and thermochemistry of the five-membered nitrogen containing heterocycles and their anions and radicals. Journal of Physical Chemistry A 2006, 110, 13979 - 13988.
13 da Silva, G., Bozzelli, J. W. Enthalpies of formation, bond dissociation energies and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal and heptanal) and their radicals. Journal of Physical Chemistry A 2006, 110, 13058 - 13067.
12 da Silva, G., Kennedy, E. M., Dlugogorski, B. Z. Ab initio procedure for aqueous-phase pKa calculation: The acidity of nitrous acid. Journal of Physical Chemistry A 2006, 110, 11371 - 11376.
11 da Silva, G., Kim, C.-H., Bozzelli, J. W. Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals. Journal of Physical Chemistry A 2006, 110, 7925 - 7934.
10 da Silva, G., Chen, C.-C., Bozzelli, J. W. Bond dissociation energy of the phenol O—H bond from ab initio calculations. Chemical Physics Letters 2006, 424, 42 - 45.
9 da Silva, G., Bozzelli, J. W., Sebbar, N., Bockhorn, H. Thermodynamic and ab initio analysis of the controversial enthalpy of formation of formaldehyde. ChemPhysChem 2006, 7, 1119 - 1126.
8 da Silva, G., Dlugogorski, B. Z., Kennedy, E. M. An experimental and theoretical study of the nitrosation of ammonia and thiourea. Chemical Engineering Science 2006, 61, 3186 - 3197.
7 da Silva, G., Dlugogorski, B. Z., Kennedy, E. M. Water-in-oil emulsion foaming by thiourea nitrosation: Reaction and mass transfer. AIChE Journal 2006, 52, 1558 - 1565.
6 da Silva, G., Kennedy, E. M., Dlugogorski, B. Z. Effect of added nucleophilic species on the rate of primary amino acid nitrosation. Journal of the American Chemical Society 2005, 127, 3664 - 3665.
5 da Silva, G., Kennedy, E. M., Dlugogorski, B. Z. Integrated kinetic and thermodynamic model describing the nitrosation of aniline and its derivatives under reaction- and encounter-controlled conditions. Industrial and Engineering Chemistry Research 2004, 43, 2296 - 2301.
4 da Silva, G. Kinetics and mechanism of the bacterial and ferric sulphate oxidation of galena. Hydrometallurgy 2004, 75, 99 - 110.
3 da Silva, G. Relative importance of diffusion and reaction control during the bacterial and ferric sulphate leaching of zinc sulphide. Hydrometallurgy 2004, 73, 313 - 324.
2 da Silva, G., Lastra, M. R., Budden, J. R. Electrochemical passivation of sphalerite during bacterial oxidation in the presence of galena. Minerals Engineering 2003, 16, 199 - 203.
1 da Silva, G., Kennedy, E. M., Dlugogorski, B. Z. Nucleophilic catalysis of nitrosation: Relationship between nitrosating agent equilibrium constant and catalyst nucleophilicity. Journal of Chemical Research (S) 2002, 589 - 590.
Dr. Gabriel da Silva
Department of Chemical Engineering
The University of Melbourne, Australia
Email: gdasilva@unimelb.edu.au
Phone: +61 (0) 410 482 621