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List of works by Gabriel da Silva

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

scientific article

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

scientific article published in October 2006

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

scientific article published in February 2007

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

scientific article published on 26 October 2015

Atmospheric chemistry of 2-aminoethanol (MEA): reaction of the NH2(•)CHCH2OH radical with O2.

scientific article published on 3 October 2012

Atmospheric chemistry of enols: a theoretical study of the vinyl alcohol + OH + O(2) reaction mechanism

scientific article published on 30 May 2014

Benzoxyl radical decomposition kinetics: formation of benzaldehyde + H, phenyl + CH2O, and benzene + HCO.

scientific article published in June 2009

Bond dissociation energy of the phenol OH bond from ab initio calculations

Borate-catalyzed carbon dioxide hydration via the carbonic anhydrase mechanism.

scientific article published on 2 May 2011

Carboxylic Acid Catalyzed Keto‐Enol Tautomerizations in the Gas Phase ⬇️

scientific article published on October 4, 2010

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

scientific article published on 4 April 2011

Concerted HO2 Elimination from α-Aminoalkylperoxyl Free Radicals: Experimental and Theoretical Evidence from the Gas-Phase NH2(•)CHCO2(-) + O2 Reaction

scientific article published on 7 March 2012

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

scientific article published on 20 November 2015

Decomposition of methylbenzyl radicals in the pyrolysis and oxidation of xylenes

scientific article published in September 2009

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

Does 'Dry Hit' vaping of vitamin E acetate contribute to EVALI? Simulating toxic ketene formation during e-cigarette use

scientific article published on 03 September 2020

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

scientific article

Electronic Spectrum and Photodissociation Chemistry of the 1-Butyn-3-yl Cation, H3CCHCCH

scientific article published on 12 March 2020

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

scientific article published in January 2017

Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of then-Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals

scientific article published on 01 December 2006

Ethanol oxidation: kinetics of the alpha-hydroxyethyl radical + O2 reaction.

scientific article published in August 2009

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

scientific article published on 12 September 2019

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

scientific article published on 24 July 2014

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

article

Formation and decomposition of chemically activated and stabilized hydrazine.

scientific article published in June 2010

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

scientific article published on 28 October 2015

Formation of nitrosamines and alkyldiazohydroxides in the gas phase: the CH3NH + NO reaction revisited.

scientific article published on 28 June 2013

Gas phase reactions of iodide and bromide anions with ozone: evidence for stepwise and reversible reactions

scientific article published on 04 May 2020

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

scientific article published on 3 October 2016

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

scientific article published on 16 January 2012

Gold-Mediated CI Bond Activation of Iodobenzene

scientific article published on 16 February 2012

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

scientific article published on 20 November 2017

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

scientific article published on 4 November 2013

Hydroxyl radical initiated oxidation of s-triazine: hydrogen abstraction is faster than hydroxyl addition.

scientific article published in July 2009

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

scientific article published on 27 April 2010

Indene formation from alkylated aromatics: kinetics and products of the fulvenallene + acetylene reaction.

scientific article published in August 2009

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

scientific article published on 15 January 2018

Isomer-specific product detection of gas-phase xylyl radical rearrangement and decomposition using VUV synchrotron photoionization

scientific article published on 10 April 2014

Kinetic modeling of the benzyl+HO2 reaction

article

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

Kinetics and mechanism of the glyoxal + HO2 reaction: conversion of HO2 to OH by carbonyls.

scientific article published on 21 December 2010

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

scientific article published in December 2012

Kinetics of the cyclopentadienyl + acetylene, fulvenallene + H, and 1-ethynylcyclopentadiene + H reactions

scientific article published in February 2010

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

Modeling the IR spectra of aqueous metal carboxylate complexes: correlation between bonding geometry and stretching mode wavenumber shifts.

scientific article published on 9 March 2015

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

scientific article published on 20 June 2014

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

scientific article published on 02 October 2019

Molecular salt effects in the gas phase: tuning the kinetic basicity of [HCCLiCl]⁻ and [HCCMgCl₂]⁻ by LiCl and MgCl₂.

scientific article published on 30 July 2014

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

scientific article published on 01 November 2019

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

scientific article published on 14 February 2017

On the reactivity of methylbenzenes

article

Oxidation of carboxylic acids regenerates hydroxyl radicals in the unpolluted and nighttime troposphere

scientific article published in July 2010

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

article published in 2009

Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical

scientific article

Photoinitiated Intramolecular Proton Transfer in Deprotonated para-Coumaric Acid

scientific article published on 08 May 2019

Photoswitching an Isolated Donor-Acceptor Stenhouse Adduct.

scientific article published on 22 January 2018

Quantum Chemical Study of the Structure and Thermochemistry of the Five-Membered Nitrogen-Containing Heterocycles and Their Anions and Radicals

article

Quantum chemical study of the acrolein (CH2CHCHO) + OH + O2 reactions

scientific article published on August 2010

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

scientific article

Radical Formation in the Gas-Phase Ozonolysis of Deprotonated Cysteine.

scientific article published on 3 September 2015

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

article

Reaction of benzene with atomic carbon: pathways to fulvenallene and the fulvenallenyl radical in extraterrestrial atmospheres and the interstellar medium.

scientific article published on 27 May 2014

Reaction of methacrolein with the hydroxyl radical in air: incorporation of secondary O2 addition into the MACR + OH master equation

scientific article published on 25 May 2012

Reaction of thei-C4H5(CH2CCHCH2) Radical with O2

scientific article published on 25 January 2011

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

scientific article published on 02 August 2019

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

scientific article published on 08 January 2020

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

scientific article

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

scientific article

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

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

scientific article

The C7H5 fulvenallenyl radical as a combustion intermediate: potential new pathways to two- and three-ring PAHs

scientific article published in November 2009

Theoretical Study of the Oxidation CatalystN-Hydroxyphthalimide (NHPI):  Thermochemical Properties, Internal Rotor Potential, and Gas- and Liquid-Phase Bond Dissociation Energies

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

scientific article published on 28 November 2019

Thermal decomposition of the benzyl radical to fulvenallene (C7H6) + H.

scientific article

Thermochemistry, Bond Energies, and Internal Rotor Potentials of Dimethyl Tetraoxide

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

scientific article published on 6 November 2007

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

article

Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical + O2 reaction.

scientific article published on 16 August 2007

Ultrafast photoisomerisation of an isolated retinoid

scientific article published on 10 May 2019

Unimolecular beta-hydroxyperoxy radical decomposition with OH recycling in the photochemical oxidation of isoprene

scientific article published in January 2010

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

scientific article published in December 2014

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

scientific article published on 16 January 2019

Using distonic radical ions to probe the chemistry of key combustion intermediates: the case of the benzoxyl radical anion.

scientific article published on 20 March 2013

Variational analysis of the phenyl + O2 and phenoxy + O reactions

scientific article

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