Gabriel da Silva

Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye

E Carrascosa, JN Bull, JT Buntine, G da Silva, PF Santos, EJ Bieske

Journal article  |  2020  |  Chemical Physics Letters

Reactions of a distonic peroxyl radical anion influenced by SOMO-HOMO conversion: an example of anion-directed channel switching

Sui So, Benjamin B Kirk, Uta Wille, Adam J Trevitt, Stephen J Blanksby, Gabriel da Silva

Journal article  |  2020  |  PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In free radicals the singly occupied molecular orbital (SOMO) typically has the highest energy. Recent examples of distonic radica..

Thermal decomposition kinetics of glyphosate (GP) and its metabolite aminomethylphosphonic acid (AMPA).

Milad Narimani, Gabriel da Silva

Journal article  |  2020  |  Environmental Science: Processes & Impacts

Glyphosate (GP) is a widely used herbicide worldwide, yet accumulation of GP and its main byproduct, aminomethylphosphonic acid (A..

Decomposition kinetics of perfluorinated sulfonic acids

M Yasir Khan, Sui So, Gabriel da Silva

Journal article  |  2020  |  CHEMOSPHERE

Perfluorooctanesulfonic acid (PFOS) is a widespread and persistent pollutant of concern to human health and the environment. Altho..

Self-catalyzed keto-enol tautomerization of malonic acid

CCR Sutton, CY Lim, G da Silva

Journal article  |  2020  |  International Journal of Quantum Chemistry

We demonstrate through quantum chemical calculations that the keto-enol tautomerization of malonic acid can be catalyzed by the tw..

Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation

Z Ren, G Da Silva

Journal article  |  2019  |  ACS Earth and Space Chemistry

Piperazine (Pz) mixed with other amines is a proposed carbon capture solvent, but there is concern about the impact of Pz on air q..

Multiphoton dissociation dynamics of the indenyl radical at 248 nm and 193 nm.

Erin N Sullivan, Bethan Nichols, Stephen von Kugelgen, Gabriel da Silva, Daniel M Neumark

Journal article  |  2019  |  The Journal of Chemical Physics

Photofragment translational spectroscopy is used to investigate the unimolecular photodissociation of the indenyl radical (C9H7). ..

Molecular Weight Growth in the Gas-Phase Reactions of Dehydroanilinium Radical Cations with Propene.

Patrick D Kelly, Cameron C Bright, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2019  |  The Journal of Physical Chemistry A

Protonated aniline-one of the simplest nitrogen-bearing aromatic molecules-is speculated to be present within Titan's atmosphere, ..

Experimental and DFT Studies on the Identity Exchange Reactions between Phenyl Chalcogen Iranium Ions and Alkenes

Samuel C Brydon, Zhonghua Ren, Gabriel da Silva, S Fern Lim, George N Khairallah, Michael J Rathjen, Jonathan M White, Richard AJ O'Hair

Journal article  |  2019  |  The Journal of Physical Chemistry A

Nitramine and nitrosamine formation is a minor pathway in the atmospheric oxidation of methylamine: A theoretical kinetic study of the CH3NH O-2 reaction

Mohammad Ashraful Alam, Zhonghua Ren, Gabriel da Silva

Journal article  |  2019  |  International Journal of Chemical Kinetics

Product detection study of the gas-phase oxidation of methylphenyl radicals using synchrotron photoionisation mass spectrometry

Matthew B Prendergast, Benjamin B Kirk, John D Savee, David L Osborn, Craig A Taatjes, Patrick Hemberger, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2019  |  Physical Chemistry Chemical Physics

Product detection studies of the gas-phase oxidation of o-methylphenyl radicals and m-methylphenyl radicals are reported at ambien..

Reactions of Thiiranium and Sulfonium Ions with Alkenes in the Gas Phase

Samuel C Brydon, Shea Fern Lim, George N Khairallah, Philippe Maitre, Estelle Loire, Gabriel da Silva, Richard AJ O'Hair, Jonathan M White

Journal article  |  2019  |  The Journal of Organic Chemistry

Ion–molecule reactions between thiiranium ion 11 (m/z 213) and cyclohexene and cis-cyclooctene resulted in the formation of additi..

Ultrafast photoisomerisation of an isolated retinoid.

James N Bull, Christopher W West, Cate S Anstöter, Gabriel da Silva, Evan J Bieske, Jan RR Verlet

Journal article  |  2019  |  Physical Chemistry Chemical Physics

The photoinduced excited state dynamics of gas-phase trans-retinoate (deprotonated trans-retinoic acid, trans-RA-) are studied usi..

Photoinitiated Intramolecular Proton Transfer in Deprotonated para-Coumaric Acid

James N Bull, Gabriel da Silva, Michael S Scholz, Eduardo Carrascosa, Evan J Bieske

Journal article  |  2019  |  The Journal of Physical Chemistry A

Deprotonated para-coumaric acid is commonly considered as a model for the chromophore in photoactive yellow protein, which undergo..

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.

Freja F Østerstrøm, Christina Andersen, Gabriel da Silva

Journal article  |  2019  |  Physical Chemistry Chemical Physics

To assess the atmospheric fate of fluorinated compounds, chamber experiments were performed with Fourier transform infrared spectr..

Insights into the mechanochromism of spiropyran elastomers

Wenlian Qiu, Paul A Gurr, Gabriel da Silva, Greg G Qiao

Journal article  |  2019  |  Polymer Chemistry

Unveiling New Isomers and Rearrangement Routes on the C7H8 Potential Energy Surface

Ugo Jacovella, Gabriel da Silva, Evan J Bieske

Journal article  |  2019  |  The Journal of Physical Chemistry A

Improved rate coefficient expressions for the reaction of methyl bromide with OH and Cl radicals

Gabriel da Silva

Journal article  |  2018  |  Chemical Physics Letters

Photoisomerization of Methyl Vinyl Ketone and Methacrolein in the Troposphere: A Theoretical Investigation of Ground-State Reaction Pathways

Sui So, Uta Wille, Gabriel da Silva

Journal article  |  2018  |  ACS Earth and Space Chemistry

Double Molecular Photoswitch Driven by Light and Collisions

James N Bull, Michael S Scholz, Eduardo Carrascosa, Gabriel da Silva, Evan J Bieske

Journal article  |  2018  |  Physical Review Letters

Interconversion of Methyltropyl and Xylyl Radicals: A Pathway Unavailable to the Benzyl-Tropyl Rearrangement

Neil J Reilly, Gabriel da Silva, Callan M Wilcox, Zijun Ge, Damian L Kokkin, Tyler P Troy, Klaas Nauta, Scott H Kable, Michael C McCarthy, Timothy W Schmidt

Journal article  |  2018  |  The Journal of Physical Chemistry A

Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical

Mathias Steglich, Victoria BF Custodis, Adam J Trevitt, Gabriel Dasilva, Andras Bodi, Patrick Hemberger

Artefact  |  2018  |  CHIMIA

Photoswitching an Isolated Donor-Acceptor Stenhouse Adduct

James N Bull, Eduardo Carrascosa, Neil Mallo, Michael S Scholz, Gabriel da Silva, Jonathon E Beves, Evan J Bieske

Journal article  |  2018  |  The Journal of Physical Chemistry Letters

Highly efficient gas-phase reactivity of protonated pyridine radicals with propene

Cameron C Bright, Matthew B Prendergast, Patrick D Kelly, James P Bezzina, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2017  |  Physical Chemistry Chemical Physics

Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical

Mathias Steglich, Victoria BF Custodis, Adam J Trevitt, Gabriel daSilva, Andras Bodi, Patrick Hemberger

Journal article  |  2017  |  Journal of the American Chemical Society

The gas phase aldose-ketone isomerization mechanism: Direct interconversion of the model hydroxycarbonyls 2-hydroxypropanal and hydroxyacetone

Jing Sun, Sui So, Gabriel da Silva

Journal article  |  2017  |  International Journal of Quantum Chemistry

Seleniranium Ions Undergo pi-Ligand Exchange via an Associative Mechanism in the Gas Phase

S Fern Lim, Benjamin L Harris, George N Khairallah, EJ Bieske, Philippe Maitre, Gabriel da Silva, Brian D Adamson, Michael S Scholz, Neville JA Coughlan, Richard AJ O'Hair, Michael Rathjen, Daniel Stares, Jonathan M White

Journal article  |  2017  |  The Journal of Organic Chemistry

Mystery of 1-Vinylpropargyl Formation from Acetylene Addition to the Propargyl Radical: An Open-and-Shut Case

Gabriel da Silva

Journal article  |  2017  |  The Journal of Physical Chemistry A

Modeling End-Gas Autoignition of Ethanol/Gasoline Surrogate Blends in the Cooperative Fuel Research Engine

Tien Mun Foong, Michael J Brear, Kai J Morganti, Gabriel da Silva, Yi Yang, Frederick L Dryer

Journal article  |  2017  |  Energy & Fuels

Bonding of Aqueous Citrate with Zn2 and ZnO Nanoclusters: A Theoretical Study

Catherine CR Sutton, Gabriel da Silva, George V Franks

Journal article  |  2017  |  ChemistrySelect

Electronic spectrum and photodissociation chemistry of the linear methyl propargyl cation H2C4H3

Katherine J Catani, Giel Muller, Gabriel da Silva, Evan J Bieske

Journal article  |  2017  |  The Journal of Chemical Physics

Gas-Phase Mechanisms of the Reactions of Reduced Organic Nitrogen Compounds with OH Radicals

Nadine Borduas, Jonathan PD Abbatt, Jennifer G Murphy, Sui So, Gabriel da Silva

Journal article  |  2016  |  Environmental Science & Technology

Gas Phase Oxidation of Nicotine by OH Radicals: Kinetics, Mechanisms, and Formation of HNCO

Nadine Borduas, Jennifer G Murphy, Chen Wang, Gabriel da Silva, Jonathan PD Abbatt

Journal article  |  2016  |  Environmental Science & Technology Letters

Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: a combined neutral and distonic radical study

Matthew B Prendergast, Benjamin B Kirk, John D Savee, David L Osborn, Craig A Taatjes, Kye-Simeon Masters, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2016  |  Physical Chemistry Chemical Physics

Decomposition of Pyruvic Acid on the Ground-State Potential Energy Surface

Gabriel da Silva

Journal article  |  2016  |  The Journal of Physical Chemistry A

Radical Formation in the Gas-Phase Ozonolysis of Deprotonated Cysteine

George N Khairallah, Alan T Maccarone, Huong T Pham, Timothy M Benton, Tony Ly, Gabriel da Silva, Stephen J Blanksby, Richard AJ O'Hair

Journal article  |  2015  |  Angewandte Chemie International Edition

A Theoretical Study of the Photoisomerization of Glycolaldehyde and Subsequent OH Radical-Initiated Oxidation of 1,2-Ethenediol

Sui So, Uta Wille, Gabriel da Silva

Journal article  |  2015  |  The Journal of Physical Chemistry A

Experimental and Theoretical Understanding of the Gas Phase Oxidation of Atmospheric Amides with OH Radicals: Kinetics, Products, and Mechanisms

Nadine Borduas, Gabriel da Silva, Jennifer G Murphy, Jonathan PD Abbatt

Journal article  |  2015  |  The Journal of Physical Chemistry A

Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts

Catherine CR Sutton, Gabriel da Silva, George V Franks

Journal article  |  2015  |  Chemistry - A European Journal

Carbonic anhydrase promoted absorption of CO2 into potassium carbonate solutions

Hendy Thee, Kathryn H Smith, Gabriel da Silva, Sandra E Kentish, Geoffrey W Stevens

Journal article  |  2015  |  Greenhouse Gases: Science and Technology

Modeling the antisymmetric and symmetric stretching vibrational modes of aqueous carboxylate anions

Catherine CR Sutton, George V Franks, Gabriel da Silva

Journal article  |  2015  |  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

The autoignition of Liquefied Petroleum Gas (LPG) in spark-ignition engines

Kai J Morganti, Michael J Brear, Gabriel da Silva, Yi Yang, Frederick L Dryer

Journal article  |  2015  |  Proceedings of the Combustion Institute

Are the three hydroxyphenyl radical isomers created equal? - The role of the phenoxy radical -

P Hemberger, G da Silva, AJ Trevitt, T Gerber, A Bodi

Journal article  |  2015  |  Physical Chemistry Chemical Physics

Potential applications of the hydrogen and the high energy biofuel blend produced by ethanol dehydrogenation on a Cu/ZrO2 catalyst

AG Sato, ALG Biancolli, VA Paganin, GC Da Silva, G Cruz, AM Dos Santos, EA Ticianelli

Conference Proceedings  |  2015  |  International Journal of Hydrogen Energy

Direct versus Water-Mediated Protodecarboxylation of Acetic Acid Catalyzed by Group 10 Carboxylates, [(phen)M(O2CCH3)]( )

Matthew Woolley, George N Khairallah, Gabriel da Silva, Paul S Donnelly, Richard AJ O'Hair

Journal article  |  2014  |  Organometallics

Molecular Salt Effects in the Gas Phase: Tuning the Kinetic Basicity of [HCCLiCl](-) and [HCCMgCl2](-) by LiCl and MgCl2

George N Khairallah, Gabriel da Silva, Richard AJ O'Hair

Journal article  |  2014  |  Angewandte Chemie International Edition

Triply differential (e,2e) studies of phenol.

GB da Silva, RFC Neves, L Chiari, DB Jones, E Ali, DH Madison, CG Ning, KL Nixon, MCA Lopes, MJ Brunger

Journal article  |  2014  |  The Journal of Chemical Physics

We have measured (e,2e) triple differential cross sections (TDCS) for the electron-impact ionisation of phenol with coplanar asymm..

Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol OH O-2 Reaction Mechanism

Sui So, Uta Wille, Gabriel da Silva

Journal article  |  2014  |  Environmental Science & Technology

Reaction of Benzene with Atomic Carbon: Pathways to Fulvenallene and the Fulvenallenyl Radical in Extraterrestrial Atmospheres and the Interstellar Medium

Gabriel da Silva

Journal article  |  2014  |  Journal of Physical Chemistry A

Isomer-Specific Product Detection of Gas-Phase Xylyl Radical Rearrangement and Decomposition Using VUV Synchrotron Photoionization

Patrick Hemberger, Adam J Trevitt, Thomas Gerber, Edward Ross, Gabriel da Silva

Journal article  |  2014  |  Journal of Physical Chemistry A

Design and Analysis of a Modified CFR Engine for the Octane Rating of Liquefied Petroleum Gases (LPG)

Kai Morganti, Tien Mun Foong, Michael Brear, Gabriel Da Silva, Yi Yang, Frederick Dryer

Journal article  |  2014  |  SAE International Journal of Fuels and Lubricants

Use of Vanadium(V) Oxide as a Catalyst for CO2 Hydration in Potassium Carbonate Systems

Nathan Johann Nicholas, Gabriel da Silva, Sandra Kentish, Geoffrey W Stevens

Journal article  |  2014  |  Industrial & Engineering Chemistry Research

Recent progress in electron scattering from atoms and molecules

MJ Brunger, SJ Buckman, JP Sullivan, P Palihawadana, DB Jones, L Chiari, Z Pettifer, GB Da Silva, MCA Lopes, HV Duque, Z Masin, JD Gorfinkiel, G Garcia, M Hoshino, H Tanaka, P Limão-Vieira

Conference Proceedings  |  2014  |  AIP Conference Proceedings

A kinetic study of CO₂capture with potassium carbonate solutions promoted with various amino acids: Glycine, sarcosine and proline

H Thee, NJ Nicholas, KH Smith, G da Silva, SE Kentish, GW Stevens

Journal article  |  2014  |  International Journal of Greenhouse Gas Control

The absorption kinetics of carbon dioxide (CO2) into amino acid promoted potassium carbonate (K2CO3) solutions has been studied us..

The octane numbers of ethanol blended with gasoline and its surrogates

Tien Mun Foong, Kai J Morganti, Michael J Brear, Gabriel da Silva, Yi Yang, Frederick L Dryer

Journal article  |  2014  |  Fuel: the science and technology of fuel and energy

Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radical

Sui So, Benjamin B Kirk, Adam J Trevitt, Uta Wille, Stephen J Blanksby, Gabriel da Silva

Journal article  |  2014  |  Phys. Chem. Chem. Phys.

Demonstration of a Concentrated Potassium Carbonate Process for CO2 Capture

Kathryn Smith, Gongkui Xiao, Kathryn Mumford, Jeffri Gouw, Indrawan Indrawan, Navin Thanumurthy, Dimple Quyn, Robyn Cuthbertson, Aravind Rayer, Nathan Nicholas, Andrew Lee, Gabe da Silva, Sandra Kentish, Trent Harkin, Abdul Qader, Clare Anderson, Barry Hooper, Geoff Stevens

Journal article  |  2014  |  Energy & Fuels

Differential cross sections for low-energy elastic electron scattering from the CF3 radical

JR Brunton, LR Hargreaves, TM Maddern, SJ Buckman, G García, F Blanco, O Zatsarinny, K Bartschat, DB Jones, GB Da Silva, MJ Brunger

Journal article  |  2013  |  Journal of Physics B: Atomic, Molecular and Optical Physics

Photoisomerization Action Spectroscopy of the Carbocyanine Dye DTC in the Gas Phase

Brian D Adamson, Neville JA Coughlan, Gabriel da Silva, Evan J Bieske

Journal article  |  2013  |  Journal of Physical Chemistry A

Role of the Metal, Ligand, and Alkyl/Aryl Group in the Hydrolysis Reactions of Group 10 Organometallic Cations [(L)M(R)]( )

Matthew J Woolley, George N Khairallah, Gabriel da Silva, Paul S Donnelly, Brian F Yates, Richard AJ O'Hair

Journal article  |  2013  |  Organometallics

Direct Observation of para-Xylylene as the Decomposition Product of the meta-Xylyl Radical Using VUV Synchrotron Radiation

Patrick Hemberger, Adam J Trevitt, Edward Ross, Gabriel da Silva

Journal article  |  2013  |  Journal of Physical Chemistry Letters

Formation of Nitrosamines and Alkyldiazohydroxides in the Gas Phase: The CH3NH NO Reaction Revisited

Gabriel da Silva

Journal article  |  2013  |  Environmental Science & Technology

Amino Acids as Carbon Capture Solvents: Chemical Kinetics and Mechanism of the Glycine CO2 Reaction

Dongfang Guo, Hendy Thee, Chun Y Tan, Jian Chen, Weiyang Fei, Sandra Kentish, Geoffrey W Stevens, Gabriel da Silva

Journal article  |  2013  |  Energy & Fuels

The Research and Motor octane numbers of Liquefied Petroleum Gas (LPG)

Kai J Morganti, Tien Mun Foong, Michael J Brear, Gabriel da Silva, Yi Yang, Frederick L Dryer

Journal article  |  2013  |  Fuel: the science and technology of fuel and energy

On the Separation of Timescales in Chemically Activated Reactions

Samuel J Pinches, Gabriel da Silva

Journal article  |  2013  |  International Journal of Chemical Kinetics

Using Distonic Radical Ions to Probe the Chemistry of Key Combustion Intermediates: The Case of the Benzoxyl Radical Anion

Cong Li, Adrian KY Lam, George N Khairallah, Jonathan M White, Richard AJ O'Hair, Gabriel da Silva

Journal article  |  2013  |  Journal of the American Society for Mass Spectrometry

G3X-K theory: A composite theoretical method for thermochemical kinetics

Gabriel da Silva

Journal article  |  2013  |  Chemical Physics Letters

Reaction of Aromatic Peroxyl Radicals with Alkynes: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach

Cong H Li, George N Khairallah, Adrian KY Lam, Richard AJ O'Hair, Benjamin B Kirk, Stephen J Blanksby, Gabriel da Silva, Uta Wille

Journal article  |  2013  |  Chemistry - An Asian Journal

Reactivity and mechanism study of CO2 with amino acids as carbon capture solvents

D Guo, J Wang, G Silva, S Gao

Journal article  |  2013  |  Zhongguo Dianji Gongcheng Xuebao/Proceedings of the Chinese Society of Electrical Engineering

The effect of charge cooling on the RON of ethanol/gasoline blends

TM Foong, KJ Morganti, MJ Brear, G Da Silva, Y Yang, FL Dryer

Journal article  |  2013  |  SAE International Journal of Fuels and Lubricants

The autoignition of propane and n-butane during octane rating: Engine experiments and detailed chemical kinetic modelling

K MORGANTI, T FOONG, MJ Brear, GR Da Silva, Y Yang, FL Dryer

Conference Proceedings  |  2013  |  Proceedings of the Australian Combustion Symposium

Hydroxyl radical formation in the gas phase oxidation of distonic 2-methylphenyl radical cations

Matthew B Prendergast, Phillip A Cooper, Benjamin B Kirk, Gabriel da Silva, Stephen J Blanksby, Adam J Trevitt

Journal article  |  2013  |  Physical Chemistry Chemical Physics

Reaction of Peroxyl Radicals with Alkynes: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach

C LI, G Khairallah, A LAM, RA O'Hair, B Kirk, S Blanksby, GR Da Silva, U Wille

Journal article  |  2013  |  Chemistry - An Asian Journal

Biochar production from waste rubber-wood-sawdust and its potential use in C sequestration: Chemical and physical characterization

Wan Azlina Wan Abdul Karim Ghani, Ayaz Mohd, Gabriel da Silva, Robert T Bachmann, Yun H Taufiq-Yap, Umer Rashid, Ala'a H Al-Muhtaseb

Journal article  |  2013  |  Industrial Crops and Products

A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman

James Bland, Gabriel da Silva

Journal article  |  2013  |  AIMS Environmental Science

Atmospheric Chemistry of 2-Aminoethanol (MEA): Reaction of the (NH2CHCH2OH)-C-center dot Radical with O-2

Gabriel da Silva

Journal article  |  2012  |  Journal of Physical Chemistry A

Reaction mechanism for the free-edge oxidation of soot by O-2

Abhijeet Raj, Gabriel Robert da Silva, Suk Ho Chung

Journal article  |  2012  |  Combustion and Flame

A kinetic and process modeling study of CO2 capture with MEA-promoted potassium carbonate solutions

Hendy Thee, Yohanes A Suryaputradinata, Kathryn A Mumford, Kathryn H Smith, Gabriel da Silva, Sandra E Kentish, Geoffrey W Stevens

Journal article  |  2012  |  Chemical Engineering Journal

First Principles pK(a) Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

Catherine CR Sutton, George V Franks, Gabriel da Silva

Journal article  |  2012  |  Journal of Physical Chemistry B

Reaction of Methacrolein with the Hydroxyl Radical in Air: Incorporation of Secondary O-2 Addition into the MACR plus OH Master Equation

Gabriel da Silva

Journal article  |  2012  |  Journal of Physical Chemistry A

Concerted HO2 Elimination from alpha-Aminoalkylperoxyl Free Radicals: Experimental and Theoretical Evidence from the Gas-Phase NH2 center dot CHCO2- O-2 Reaction

Gabriel da Silva, Benjamin B Kirk, Celli Lloyd, Adam J Trevitt, Stephen J Blanksby

Journal article  |  2012  |  Journal of Physical Chemistry Letters

Who Wins: Pesci, Peters, or Deacon? Intrinsic Reactivity Orders for Organocuprate Formation via Ligand Decomposition

Lenka O'Connor Sraj, George N Khairallah, Gabriel da Silva, Richard AJ O'Hair

Journal article  |  2012  |  Organometallics

Carbon dioxide absorption into unpromoted and borate-catalyzed potassium carbonate solutions

Hendy Thee, Kathryn H Smith, Gabriel da Silva, Sandra E Kentish, Geoffrey W Stevens

Journal article  |  2012  |  Chemical Engineering Journal

Kinetics of the benzyl O(P-3) reaction: a quantum chemical/statistical reaction rate theory study

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2012  |  Physical Chemistry Chemical Physics

Gold-Mediated C-I Bond Activation of Iodobenzene

Peter SD Robinson, George N Khairallah, Gabriel da Silva, Hadi Lioe, Richard AJ O'Hair

Journal article  |  2012  |  Angewandte Chemie - International Edition

Safety education through case study presentations

DC Shallcross

Conference Proceedings  |  2012  |  Chemca 2010

Gas-phase reactions of aryl radicals with 2-butyne: an experimental and theoretical investigation employing the N-methyl-pyridinium-4-yl radical cation

Adrian KY Lam, Cong Li, George Khairallah, Benjamin B Kirk, Stephen J Blanksby, Adam J Trevitt, Uta Wille, Richard AJ O'Hair, Gabriel da Silva

Journal article  |  2012  |  Physical Chemistry Chemical Physics

Pyrolysis of fulvenallene (C7H6) and fulvenallenyl (C7H5): Theoretical kinetics and experimental product detection

Gabriel da Silva, Adam J Trevitt, Michael Steinbauer, Patrick Hemberger

Journal article  |  2011  |  Chemical Physics Letters

Modeling Solvation of Magnesium Centers by Ether Ligands: Gas-Phase Synthesis and Hydrolysis of the Organomagnesium Cations [CH3Mg(3X-crown-X)]( ) (X=4-6)

Michael G Leeming, George N Khairallah, Gabriel da Silva, Richard AJ O'Hair

Journal article  |  2011  |  Organometallics

Borate-Catalyzed Carbon Dioxide Hydration via the Carbonic Anhydrase Mechanism

Dongfang Guo, Hendy Thee, Gabriel da Silva, Jian Chen, Weiyang Fei, Sandra Kentish, Geoffrey W Stevens

Journal article  |  2011  |  Environmental Science & Technology

Reaction of the i-C4H5 (CH2CCHCH2) Radical with O-2

Leonhard K Rutz, Gabriel da Silva, Joseph W Bozzelli, Henning Bockhorn

Journal article  |  2011  |  Journal of Physical Chemistry A

Kinetics and Mechanism of the Glyoxal HO2 Reaction: Conversion of HO2 to OH by Carbonyls

Gabriel da Silva

Journal article  |  2011  |  Journal of Physical Chemistry A

Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase

Tony Ly, Benjamin B Kirk, Pramesh I Hettiarachchi, Berwyck LJ Poad, Adam J Trevitt, Gabriel da Silva, Stephen J Blanksby

Journal article  |  2011  |  Physical Chemistry Chemical Physics

A Comparison of Reference Engine Autoignition with Detailed Kinetic Modelling for a range of Primary Reference Fuels

K MORGANTI, T FOONG, MJ Brear, GR Da Silva, F Dryer

Conference Proceedings  |  2011  |  Proceedings of the Australian Combustion Symposium

Chemically activated reactions on the C7H5 energy surface: propargyl plus diacetylene, i-C5H3 acetylene, and n-C5H3 acetylene

Gabriel da Silva, Adam J Trevitt

Journal article  |  2011  |  Physical Chemistry Chemical Physics

Thermochemistry and kinetic modeling for OH addition to propene and O2 association to the activated CH2(OH)C·HCH3 adduct: OH regeneration in atmospheric chemistry, initial modeling for double activation

S Snitsiriwat, G Da Silva, JW Bozzelli

Conference Proceedings  |  2010  |  AIChE Annual Meeting, Conference Proceedings

On the reactivity of methylbenzenes

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2010  |  Combustion and Flame

Quantum Chemical Study of the Acrolein (CH2CHCHO) OH O-2 Reactions

Rubik Asatryan, Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2010  |  Journal of Physical Chemistry A

Oxidation of Carboxylic Acids Regenerates Hydroxyl Radicals in the Unpolluted and Nighttime Troposphere

Gabriel da Silva

Journal article  |  2010  |  Journal of Physical Chemistry A

Formation and Decomposition of Chemically Activated and Stabilized Hydrazine

Rubik Asatryan, Joseph W Bozzelli, Gabriel da Silva, Saartje Swinnen, Minh Tho Nguyen

Journal article  |  2010  |  Journal of Physical Chemistry A

Kinetics of the Cyclopentadienyl plus Acetylene, Fulvenallene H, and 1-Ethynylcyclopentadiene plus H Reactions

Gabriel da Silva, John A Cole, Joseph W Bozzelli

Journal article  |  2010  |  Journal of Physical Chemistry A

Unimolecular beta-Hydroxyperoxy Radical Decomposition with OH Recycling in the Photochemical Oxidation of Isoprene

Gabriel Da Silva, Claire Graham, Zhe-Fei Wang

Journal article  |  2010  |  Environmental Science & Technology

Carboxylic Acid Catalyzed Keto-Enol Tautomerizations in the Gas Phase

Gabriel da Silva

Journal article  |  2010  |  Angewandte Chemie - International Edition

Hydroxyl radical regeneration in the photochemical oxidation of glyoxal: kinetics and mechanism of the HC(O)CO O-2 reaction

Gabriel da Silva

Journal article  |  2010  |  Physical Chemistry Chemical Physics

Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide

Gabriel da Silva, M Rafiq Hamdan, Joseph W Bozzelli

Journal article  |  2009  |  Journal of Physical Chemistry A

Role of the alpha-hydroxyethylperoxy radical in the reactions of acetaldehyde and vinyl alcohol with HO2

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2009  |  Chemical Physics Letters

The C7H5 Fulvenallenyl Radical as a Combustion Intermediate: Potential New Pathways to Two- and Three-Ring PAHS

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2009  |  Journal of Physical Chemistry A

Decomposition of Methylbenzyl Radicals in the Pyrolysis and Oxidation of Xylenes

Gabriel da Silva, Eric E Moore, Joseph W Bozzelli

Journal article  |  2009  |  Journal of Physical Chemistry A

Ethanol Oxidation: Kinetics of the alpha-Hydroxyethyl Radical O-2 Reaction

Gabriel da Silva, Joseph W Bozzelli, Long Liang, John T Farrell

Journal article  |  2009  |  Journal of Physical Chemistry A

Indene Formation from Alkylated Aromatics: Kinetics and Products of the Fulvenallene plus Acetylene Reaction

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2009  |  Journal of Physical Chemistry A

Hydroxyl Radical Initiated Oxidation of s-Triazine: Hydrogen Abstraction Is Faster than Hydroxyl Addition

Gabriel da Silva, Joseph W Bozzelli, Rubik Asatryan

Journal article  |  2009  |  Journal of Physical Chemistry A

Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde plus H, Phenyl CH2O, and Benzene plus HCO

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2009  |  Journal of Physical Chemistry A

Thermal Decomposition of the Benzyl Radical to Fulvenallene (C7H6) H

Gabriel da Silva, John A Cole, Joseph W Bozzelli

Journal article  |  2009  |  Journal of Physical Chemistry A

Thermal decomposition of pyrazole to vinylcarbene N-2: A first principles/RRKM study

Gabriel da Silva

Journal article  |  2009  |  Chemical Physics Letters

Thermochemistry and kinetic modeling for OH addition to ethylene and propene and subsequent hydroxyethyl radical O2 reactions in atmospheric chemistry

S Snitsiriwat, G Da Silva, JW Bozzelli

Conference Proceedings  |  2009  |  Fall Meeting of the Eastern States Section of the Combustion Institute 2009

Decomposition of methylbenzyl radicals in the oxidation and pyrolysis of xylenes

G Da Silva, JW Bozzelli

Conference Proceedings  |  2009  |  Fall Meeting of the Eastern States Section of the Combustion Institute 2009

Kinetic modeling of the benzyl HO2 reaction

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2009  |  Proceedings of the Combustion Institute

Variational analysis of the phenyl O-2 and phenoxy plus O reactions

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2008  |  Journal of Physical Chemistry A

Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide (Journal of Physical Chemistry A) (112026))

GD Silva, JW Bozzelli

Journal article  |  2008  |  The Journal of Physical Chemistry A

Retro-[3 2]-cycloaddition reactions in the decomposition of five-membered nitrogen-containing heterocycles

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2008  |  Journal of Organic Chemistry

Progress in modeling aromatic combustion kinetics

G DA SILVA, J Bozzelli

Conference Proceedings  |  2008  |  CHEMECA 2008

Elementary reaction step model of the N-nitrosation of ammonia

Gabriel Da Silva, Bogdan Z Dlugogorski, Eric M Kennedy

Journal article  |  2007  |  International Journal of Chemical Kinetics

Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2007  |  Journal of Physical Chemistry A

Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical plus O-2 reaction

Gabriel da Silva, Chiung-Chu Chen, Joseph W Bozzelli

Journal article  |  2007  |  Journal of Physical Chemistry A

Quantum chemical study of the thermal decomposition of o-quinone methide (6-methylene-2,4-cyclohexadien-1-one)

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2007  |  Journal of Physical Chemistry A

Theoretical study of the oxidation catalyst N-hydroxyphthalimide (NHPI): Thermochemical properties, internal rotor potential, and gas- and liquid-phase bond dissociation energies

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2007  |  Journal of Physical Chemistry C

Nucleophilic reactivity of aniline derivatives towards the nitroso group

Gabriel da Silva, Eric M Kennedy, Bogdan Z Dlugogorski

Journal article  |  2007  |  Journal of Physical Organic Chemistry

Ab initio study of bonding between nucleophilic species and the nitroso group

Gabriel da Silva, Eric M Kennedy, Bogdan Z Dlugogorski

Journal article  |  2007  |  Journal of Physical Chemistry A

Secondary vinylic radicals in 1,3-butadiene systems and their reactions with O2: A theoretical study of thermochemical properties, reaction paths, and kinetics

L Rutz, G Da Silva, JW Bozzelli, H Bockhorn

Conference Proceedings  |  2007  |  5th US Combustion Meeting 2007

Theoretical study of the combustion and thermal decomposition of RDX Part I: Kinetic modeling

WR Anderson, G Da Silva, JW Bozzelli, CB Conner

Conference Proceedings  |  2007  |  Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

Thermochemistry and kinetics of the α-hydroxyethyl radical O2 reaction in ethanol combustion

G Da Silva, L Liang, JW Bozzelli, JT Farrell

Conference Proceedings  |  2007  |  Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

Kinetic modeling of the benzyl HO2 reaction

G Da Silva, JW Bozzelli

Conference Proceedings  |  2007  |  Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

Thermochemistry and kinetics of the alpha- and betahydroxyethyl radical O2 reactions in ethanol combustion

G Da Silva, JW Bozzelli, L Liang, JT Farrell

Conference Proceedings  |  2007  |  5th US Combustion Meeting 2007

Quantum chemical study of the structure and thermochemistry of the five-membered nitrogen-containing heterocycles and their anions and radicals

Gabriel da Silva, Eric E Moore, Joseph W Bozzelli

Journal article  |  2006  |  Journal of Physical Chemistry A

Enthalpies of formation, bond dissociation energies, and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal, and heptanal) and their radicals

Gabriel da Silva, Joseph W Bozzelli

Journal article  |  2006  |  Journal of Physical Chemistry A

Ab initio procedure for aqueous-phase pKa calculation: The acidity of nitrous acid

Gabriel da Silva, Eric M Kennedy, Bogdan Z Dlugogorski

Journal article  |  2006  |  Journal of Physical Chemistry A

Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals

Gabriel da Silva, Chol-Han Kim, Joseph W Bozzelli

Journal article  |  2006  |  Journal of Physical Chemistry A

Bond dissociation energy of the phenol O-H bond from ab initio calculations

Gabriel da Silva, Chiung-Chu Chen, Joseph W Bozzelli

Journal article  |  2006  |  Chemical Physics Letters

Thermodynamic and ab initio analysis of the controversial enthalpy of formation of formaldehyde

Gabriel da Silva, Joseph W Bozzelli, Nadia Sebbar, Henning Bockhorn

Journal article  |  2006  |  ChemPhysChem

An experimental and theoretical study of the nitrosation of ammonia and thiourea

G da Silva, BZ Dlugogorski, EM Kennedy

Journal article  |  2006  |  Chemical Engineering Science

Water-in-oil emulsion foaming by thiourea nitrosation: Reaction and mass transfer

G da Silva, BZ Dlugogorski, EM Kennedy

Journal article  |  2006  |  AICHE Journal

Effect of added nucleophilic species on the rate of primary amino acid nitrosation

G da Silva, EM Kennedy, BZ Dlugogorski

Journal article  |  2005  |  Journal of the American Chemical Society

Kinetics and mechanism of the bacterial and ferric sulphate oxidation of galena

G da Silva

Journal article  |  2004  |  Hydrometallurgy

Relative importance of diffusion and reaction control during the bacterial and ferric sulphate leaching of zinc sulphide

G da Silva

Journal article  |  2004  |  Hydrometallurgy

Integrated kinetic and thermodynamic model describing the nitrosation of aniline and its derivatives under reaction- and encounter-controlled conditions

G da Silva, EM Kennedy, BZ Dlugogorski

Journal article  |  2004  |  Industrial & Engineering Chemistry Research

Electrochemical passivation of sphalerite during bacterial oxidation in the presence of galena

G da Silva, MR Lastra, JR Budden

Journal article  |  2003  |  Minerals Engineering

Nucleophilic catalysis of nitrosation: relationship between nitrosating agent equilibrium constant and catalyst nucleophilicity

G da Silva, EM Kennedy, BZ Dlugogorski

Journal article  |  2002  |  Journal of Chemical Research - Part S