Gabriel da Silva

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
• Nitramine and nitrosamine formation is a minor pathway in the atmospheric oxidation of methylamine: A theoretical kinetic study of the CH3NH + O2 reaction