Gabriel da Silva

Associate Professor

Publications

  • Improved rate coefficient expressions for the reaction of methyl bromide with OH and Cl radicals
  • Insights into the mechanochromism of spiropyran elastomers
  • 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
  • Auto-Oxidation of a Volatile Silicon Compound: A Theoretical Study of the Atmospheric Chemistry of Tetramethylsilane
  • Ultrafast photoisomerisation of an isolated retinoid
  • Product detection study of the gas-phase oxidation of methylphenyl radicals using synchrotron photoionisation mass spectrometry
  • Decomposition kinetics of perfluorinated sulfonic acids
  • Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)
  • Multiphoton dissociation dynamics of the indenyl radical at 248 nm and 193 nm
  • Self‐catalyzed keto‐enol tautomerization of malonic acid
  • Reactions of a distonic peroxyl radical anion influenced by SOMO–HOMO conversion: an example of anion-directed channel switching
  • Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye
  • Gas phase reactions of iodide and bromide anions with ozone: evidence for stepwise and reversible reactions
  • Protonation, Tautomerism, and Base Pairing of the Antiviral Favipiravir (T-705)
  • Carbonic anhydrase promoted absorption of CO2 into potassium carbonate solutions
  • Reactions of Thiiranium and Sulfonium Ions with Alkenes in the Gas Phase
  • Evidence that π‐ligand exchange reactions of chalcogen iranium ions proceed via Hückel pseudocoarctate transition states
  • Mystery of 1-Vinylpropargyl Formation from Acetylene Addition to the Propargyl Radical: An Open-and-Shut Case
  • Modeling End-Gas Autoignition of Ethanol/Gasoline Surrogate Blends in the Cooperative Fuel Research Engine
  • Electronic spectrum and photodissociation chemistry of the linear methyl propargyl cation H2C4H3+
  • Seleniranium Ions Undergo π-Ligand Exchange via an Associative Mechanism in the Gas Phase
  • Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical
  • Highly efficient gas-phase reactivity of protonated pyridine radicals with propene
  • Double Molecular Photoswitch Driven by Light and Collisions
  • Bonding of aqueous citrate with Zn2+ and ZnO nanoclusters: A theoretical study
  • Barrierless Reactions of Three Benzonitrile Radical Cations with Ethylene
  • Gas Phase Oxidation of Nicotine by OH Radicals: Kinetics, Mechanisms, and Formation of HNCO
  • Reactivity Trends in the Gas Phase Addition of Acetylene to N-protonated Aryl Radical Cations
  • Photoisomerization of Methyl Vinyl Ketone and Methacrolein in the Troposphere: A Theoretical Investigation of Ground-State Reaction Pathways
  • A Theoretical Study of the Photoisomerization of Glycolaldehyde and Subsequent OH Radical-Initiated Oxidation of 1,2-Ethenediol
  • Modeling the antisymmetric and symmetric stretching vibrational modes of aqueous carboxylate anions
  • Are the three hydroxyphenyl radical isomers created equal?-The role of the phenoxy radical -
  • Experimental and theoretical understanding of the gas phase oxidation of atmospheric amides with OH radicals: Kinetics, products, and mechanisms
  • Photoswitching an Isolated Donor–Acceptor Stenhouse Adduct
  • Interconversion of Methyltropyl and Xylyl Radicals: A Pathway Unavailable to the Benzyl–Tropyl Rearrangement
  • Gas-Phase Mechanisms of the Reactions of Reduced Organic Nitrogen Compounds with OH Radicals
  • Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: A combined neutral and distonic radical study
  • Decomposition of Pyruvic Acid on the Ground-State Potential Energy Surface
  • Does ‘Dry Hit’ vaping of vitamin E acetate contribute to EVALI? Simulating toxic ketene formation during e-cigarette use
  • Does “Dry Hit” Vaping of Vitamin E Acetate Contribute to EVALI? Simulating Toxic Ketene Formation During E-Cigarette Use
  • Nitramine and nitrosamine formation is a minor pathway in the atmospheric oxidation of methylamine: A theoretical kinetic study of the CH 3 NH + O 2 reaction
  • Photoinitiated Intramolecular Proton Transfer in Deprotonated para-Coumaric Acid
  • The gas phase aldose‐ketone isomerization mechanism: Direct interconversion of the model hydroxycarbonyls 2‐hydroxypropanal and hydroxyacetone
  • Unveiling New Isomers and Rearrangement Routes on the C7H8+ Potential Energy Surface
  • Auto-Oxidation of a Volatile Silicon Compound: A Theoretical Study of the Atmospheric Chemistry of Tetramethylsilane
  • Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation
  • Molecular Weight Growth in the Gas-Phase Reactions of Dehydroanilinium Radical Cations with Propene
  • Experimental and DFT Studies on the Identity Exchange Reactions between Phenyl Chalcogen Iranium Ions and Alkenes
  • Electronic Spectrum and Photodissociation Chemistry of the 1-Butyn-3-yl Cation, H3CCHCCH+
  • Pyrolysis of Triclosan and Its Chlorinated Derivatives
  • Direct versus water-mediated protodecarboxylation of acetic acid catalyzed by group 10 carboxylates, [(phen)M(O2CCH3)]+
  • Demonstration of a concentrated potassium carbonate process for CO 2 capture
  • Photoisomerization action spectroscopy of the carbocyanine dye DTC + in the gas phase
  • Physico-chemical characterizations of sawdust-derived biochar as potential solid fuels,Pencirian fizikal-kimia bagi biochar diperoleh daripada debu kayu sebagai potensi bahan bakar pepejal
  • Use of Vanadium(V) oxide as a catalyst for CO2 hydration in potassium carbonate systems
  • Pyrolysis of fulvenallene (C7H6) and fulvenallenyl (C7H5): Theoretical kinetics and experimental product detection
  • Atmospheric chemistry of enols: A theoretical study of the vinyl alcohol + OH + O2 reaction mechanism
  • Modeling solvation of magnesium centers by ether ligands: Gas-phase synthesis and hydrolysis of the organomagnesium cations [CH3Mg(3 X -crown- X)]+ (X = 4-6)
  • A kinetic study of CO2 capture with potassium carbonate solutions promoted with various amino acids: Glycine, sarcosine and proline
  • Molecular salt effects in the gas phase: Tuning the kinetic basicity of [HCCLiCl]- and [HCCMgCl2]- by LiCl and MgCl2
  • Role of the metal, ligand, and alkyl/aryl group in the hydrolysis reactions of group 10 organometallic cations [(L)M(R)]+
  • Formation and Decomposition of Chemically Activated and Stabilized Hydrazine
  • Reaction of the i-C(4)H(5) (CH(2)CCHCH(2)) Radical with O(2)
  • Chemically activated reactions on the C(7)H(5) energy surface: propargyl plus diacetylene, i-C(5)H(3)+acetylene, and n-C(5)H(3)+acetylene
  • First Principles pK(a) Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules
  • Reaction of Aromatic Peroxyl Radicals with Alkynes: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach
  • On the Separation of Timescales in Chemically Activated Reactions
  • G3X-K theory: A composite theoretical method for thermochemical kinetics
  • Formation of Nitrosamines and Alkyldiazohydroxides in the Gas Phase: The CH3NH+NO Reaction Revisited
  • Reactivity and mechanism study of CO2 with amino acids as carbon capture solvents
  • Hydroxyl radical regeneration in the photochemical oxidation of glyoxal: kinetics and mechanism of the HC(O)CO + O-2 reaction
  • Amino Acids as Carbon Capture Solvents: Chemical Kinetics and Mechanism of the Glycine + CO2 Reaction
  • Who Wins: Pesci, Peters, or Deacon? Intrinsic Reactivity Orders for Organocuprate Formation via Ligand Decomposition
  • Carboxylic Acid Catalyzed Keto-Enol Tautomerizations in the Gas Phase
  • Kinetics and Mechanism of the Glyoxal + HO(2) Reaction: Conversion of HO(2) to OH by Carbonyls
  • A kinetic and process modeling study of CO2 capture with MEA-promoted potassium carbonate solutions
  • Isomer-specific product detection of gas-phase xylyl radical rearrangement and decomposition using VUV synchrotron photoionization
  • Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase
  • Design and Analysis of a Modified CFR Engine for the Octane Rating of Liquefied Petroleum Gases (LPG)
  • Radical Formation in the Gas-Phase Ozonolysis of Deprotonated Cysteine
  • Modeling the IR spectra of aqueous metal carboxylate complexes: Correlation between bonding geometry and stretching mode wavenumber shifts
  • Reaction of benzene with atomic carbon: Pathways to fulvenallene and the fulvenallenyl radical in extraterrestrial atmospheres and the interstellar medium
  • The octane numbers of ethanol blended with gasoline and its surrogates
  • The autoignition of Liquefied Petroleum Gas (LPG) in spark-ignition engines
  • Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radical
  • The Effect of Charge Cooling on the RON of Ethanol/Gasoline Blends
  • Hydroxyl radical formation in the gas phase oxidation of distonic 2-methylphenyl radical cations
  • Borate-Catalyzed Carbon Dioxide Hydration via the Carbonic Anhydrase Mechanism
  • Reaction of Methacrolein with the Hydroxyl Radical in Air: Incorporation of Secondary O-2 Addition into the MACR plus OH Master Equation
  • Reaction mechanism for the free-edge oxidation of soot by O-2
  • Kinetics of the benzyl + O(P-3) reaction: a quantum chemical/statistical reaction rate theory study
  • Gold-Mediated C-I Bond Activation of Iodobenzene
  • Gas-phase reactions of aryl radicals with 2-butyne: an experimental and theoretical investigation employing the N-methyl-pyridinium-4-yl radical cation
  • Concerted HO2 Elimination from alpha-Aminoalkylperoxyl Free Radicals: Experimental and Theoretical Evidence from the Gas-Phase NH2 center dot CHCO2- + O-2 Reaction
  • Carbon dioxide absorption into unpromoted and borate-catalyzed potassium carbonate solutions
  • Atmospheric Chemistry of 2-Aminoethanol (MEA): Reaction of the (NH2CHCH2OH)-C-center dot Radical with O-2
  • Using Distonic Radical Ions to Probe the Chemistry of Key Combustion Intermediates: The Case of the Benzoxyl Radical Anion
  • The Research and Motor octane numbers of Liquefied Petroleum Gas (LPG)
  • Direct Observation of para-Xylylene as the Decomposition Product of the meta-Xylyl Radical Using VUV Synchrotron Radiation
  • Biochar production from waste rubber-wood-sawdust and its potential use in C sequestration: Chemical and physical characterization
  • Ab initio procedure for aqueous-phase pKa calculation: The acidity of nitrous acid
  • Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical + O2 reaction
  • Variational analysis of the phenyl + O2 and phenoxy + O reactions
  • Retro-[3 + 2]-cycloaddition reactions in the decomposition of five-membered nitrogen-containing heterocycles
  • Ethanol Oxidation: Kinetics of the alpha-Hydroxyethyl Radical + O-2 Reaction
  • Nucleophilic catalysis of nitrosation: Relationship between nitrosating agent equilibrium constant and catalyst nucleophilicity
  • Integrated Kinetic and Thermodynamic Model Describing the Nitrosation of Aniline and Its Derivatives under Reaction- and Encounter-Controlled Conditions
  • 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
  • Role of the alpha-hydroxyethylperoxy radical in the reactions of acetaldehyde and vinyl alcohol with HO2
  • Hydroxyl Radical Initiated Oxidation of s-Triazine: Hydrogen Abstraction Is Faster than Hydroxyl Addition
  • Unimolecular beta-Hydroxyperoxy Radical Decomposition with OH Recycling in the Photochemical Oxidation of Isoprene
  • Oxidation of Carboxylic Acids Regenerates Hydroxyl Radicals in the Unpolluted and Nighttime Troposphere
  • On the reactivity of methylbenzenes
  • Kinetics of the Cyclopentadienyl plus Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene plus H Reactions
  • Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide
  • Indene Formation from Alkylated Aromatics: Kinetics and Products of the Fulvenallene plus Acetylene Reaction
  • Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde plus H, Phenyl + CH2O, and Benzene plus HCO
  • The C7H5 Fulvenallenyl Radical as a Combustion Intermediate: Potential New Pathways to Two- and Three-Ring PAHS
  • Kinetic modeling of the benzyl + HO2 reaction
  • Decomposition of Methylbenzyl Radicals in the Pyrolysis and Oxidation of Xylenes
  • Thermal Decomposition of the Benzyl Radical to Fulvenallene (C7H6) + H
  • Elementary reaction step model of the N-nitrosation of ammonia
  • Nucleophilic reactivity of aniline derivatives towards the nitroso group
  • Electrochemical passivation of sphalerite during bacterial oxidation in the presence of galena
  • Quantum chemical study of the structure and thermochemistry of the five-membered nitrogen-containing heterocycles and their anions and radicals
  • Quantum Chemical Study of the Acrolein (CH2CHCHO) + OH + O-2 Reactions
  • Thermal decomposition of pyrazole to vinylcarbene + N-2: A first principles/RRKM study
  • Theoretical study of the oxidation catalyst N-Hydroxyphthalimide (NHPI): Thermochemical properties, internal rotor potential, and gas- And liquid-phase bond dissociation energies
  • Relative importance of diffusion and reaction control during the bacterial and ferric sulphate leaching of zinc sulphide
  • Quantum chemical study of the thermal decomposition of o-quinone methide (6-methylene-2,4-cyclohexadien-1-one)
  • Ab initio study of bonding between nucleophilic species and the nitroso group
  • Kinetics and mechanism of the bacterial and ferric sulphate oxidation of galena
  • Water-in-oil emulsion foaming by thiourea nitrosation: Reaction and mass transfer
  • Enthalpies of formation, bond dissociation energies, and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal, and heptanal) and their radicals
  • Effect of added nucleophilic species on the rate of primary amino acid nitrosation
  • Bond dissociation energy of the phenol O{single bond}H bond from ab initio calculations
  • An experimental and theoretical study of the nitrosation of ammonia and thiourea
  • Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals
  • Thermodynamic and Ab initio analysis of the controversial enthalpy of formation of formaldehyde
  • Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide (Journal of Physical Chemistry A) (112026))
  • Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide
  • Thermochemistry and kinetics of the alpha- and betahydroxyethyl radical + O2 reactions in ethanol combustion
  • Thermochemistry and kinetics of the α-hydroxyethyl radical + O2 reaction in ethanol combustion
  • Kinetic modeling of the benzyl + HO2 reaction
  • Decomposition of methylbenzyl radicals in the oxidation and pyrolysis of xylenes
  • Theoretical study of the combustion and thermal decomposition of RDX Part I: Kinetic modeling
  • Secondary vinylic radicals in 1,3-butadiene systems and their reactions with O2: A theoretical study of thermochemical properties, reaction paths, and kinetics
  • Thermochemistry and kinetic modeling for OH addition to ethylene and propene and subsequent hydroxyethyl radical + O2 reactions in atmospheric chemistry
  • Ab initio procedure for aqueous-phase pKa calculation: The acidity of nitrous acid
  • Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical + O2 reaction
  • Use of Vanadium(V) oxide as a catalyst for CO2 hydration in potassium carbonate systems
  • Demonstration of a concentrated potassium carbonate process for CO 2 capture
  • A kinetic study of CO2 capture with potassium carbonate solutions promoted with various amino acids: Glycine, sarcosine and proline
  • Photoisomerization action spectroscopy of the carbocyanine dye DTC + in the gas phase
  • Role of the metal, ligand, and alkyl/aryl group in the hydrolysis reactions of group 10 organometallic cations [(L)M(R)]+
  • Direct versus water-mediated protodecarboxylation of acetic acid catalyzed by group 10 carboxylates, [(phen)M(O2CCH3)]+
  • Atmospheric chemistry of enols: A theoretical study of the vinyl alcohol + OH + O2 reaction mechanism
  • Pyrolysis of fulvenallene (C7H6) and fulvenallenyl (C7H5): Theoretical kinetics and experimental product detection
  • Modeling solvation of magnesium centers by ether ligands: Gas-phase synthesis and hydrolysis of the organomagnesium cations [CH3Mg(3 X -crown- X)]+ (X = 4-6)
  • Variational analysis of the phenyl + O2 and phenoxy + O reactions
  • Carbonic anhydrase promoted absorption of CO2 into potassium carbonate solutions
  • Molecular salt effects in the gas phase: Tuning the kinetic basicity of [HCCLiCl]- and [HCCMgCl2]- by LiCl and MgCl2
  • Secondary vinylic radicals in 1,3-butadiene systems and their reactions with O2: A theoretical study of thermochemical properties, reaction paths, and kinetics
  • Thermochemistry and kinetic modeling for OH addition to ethylene and propene and subsequent hydroxyethyl radical + O2 reactions in atmospheric chemistry
  • Thermochemistry and kinetics of the alpha- and betahydroxyethyl radical + O2 reactions in ethanol combustion
  • Kinetic modeling of the benzyl + HO2 reaction
  • Thermochemistry and kinetics of the α-hydroxyethyl radical + O2 reaction in ethanol combustion
  • Reactivity and mechanism study of CO2 with amino acids as carbon capture solvents
  • Bonding of aqueous citrate with Zn2+ and ZnO nanoclusters: A theoretical study
  • Toxic Chemical Formation during Vaping of Ethyl Ester Flavor Additives: A Chemical Kinetic Modeling Study
  • Modelling reaction kinetics of distonic radical ions: a systematic investigation of phenyl-type radical addition to unsaturated hydrocarbons
  • Reactivity Trends in the Gas-Phase Addition of Acetylene to the N-Protonated Aryl Radical Cations of Pyridine, Aniline, and Benzonitrile
  • Thermal decomposition and isomerization of furfural and 2-pyrone: a theoretical kinetic study
  • Isotope-specific reactions of acetonitrile (CH3CN) with trapped, translationally cold CCl+
  • Thermal Decomposition Kinetics of the Indenyl Radical: A Theoretical Study
  • Five vs Six Membered-Ring PAH Products from Reaction of o- Methylphenyl Radical and two C3H4 Isomers
  • Five vs Six Membered-Ring PAH Products from Reaction of o- Methylphenyl Radical and two C3H4 Isomers
  • Five vs. six membered-ring PAH products from reaction of o-methylphenyl radical and two C3H4 isomers
  • Experimental and theoretical investigations into the mechanisms of haliranium ion π-ligand exchange reactions with cyclic alkenes in the gas phase
  • PAH Growth in Flames and Space: Formation of the Phenalenyl Radical

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