Gabriel da Silva

Five vs. six membered-ring PAH products from reaction of o-methylphenyl radical and two C3H4 isomers

Oisin J Shiels, Matthew B Prendergast, John D Savee, David L Osborn, Craig A Taatjes, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2021  |  PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gas-phase reactions of the o-methylphenyl (o-CH3C6H4) radical with the C3H4 isomers allene (H2C[double bond, length as m-dash]C[do..

Kinetics of C5H4 isomer H reactions and incorporation of C5Hx (x=3-5) chemistry into a detailed chemical kinetic model

Rasheed Adewale, Gabriel da Silva

Journal article  |  2021  |  COMBUSTION AND FLAME

Thermal Decomposition Kinetics of the Indenyl Radical: A Theoretical Study

Srivathsan P Sundar, Saddam Al-Hammadi, Zhonghua Ren, Gabriel da Silva

Journal article  |  2021  |  JOURNAL OF PHYSICAL CHEMISTRY A

Quantum chemistry and statistical reaction rate theory calculations have been performed to investigate the products and kinetics o..

Isotope-specific reactions of acetonitrile (CH3CN) with trapped, translationally cold CCl.

OA Krohn, KJ Catani, J Greenberg, SP Sundar, G da Silva, HJ Lewandowski

Journal article  |  2021  |  J Chem Phys

The gas-phase reaction of CCl+ with acetonitrile (CH3CN) is studied using a linear Paul ion trap coupled to a time-of-flight mass ..

Reactivity Trends in the Gas-Phase Addition of Acetylene to the N-Protonated Aryl Radical Cations of Pyridine, Aniline, and Benzonitrile

Oisin J Shiels, PD Kelly, Cameron C Bright, Berwyck LJ Poad, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2021  |  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

A key step in gas-phase polycyclic aromatic hydrocarbon (PAH) formation involves the addition of acetylene (or other alkyne) to σ-..

Thermal decomposition and isomerization of furfural and 2-pyrone: a theoretical kinetic study

Saddam Al-Hammadi, Gabriel da Silva

Journal article  |  2021  |  PHYSICAL CHEMISTRY CHEMICAL PHYSICS

We have studied the decomposition and isomerization of furfural in the gas phase using quantum chemical and statistical reaction r..

Evidence that pi-ligand exchange reactions of chalcogen iranium ions proceed via Huckel pseudocoarctate transition states

Samuel C Brydon, Gabriel da Silva, Jonathan M White

Journal article  |  2020  |  Journal of Physical Organic Chemistry

Despite numerous computational and experimental studies on the π‐ligand exchange reactions of chalcogen iranium ions, a classifica..

Pyrolysis of Triclosan and Its Chlorinated Derivatives.

Milad Narimani, Gabriel da Silva

Journal article  |  2020  |  The Journal of Physical Chemistry A

Triclosan (TCS) is a commonly used antimicrobial agent which persists in the environment and may undergo chlorination and/or photo..

A detailed chemical kinetic model for the supercritical water oxidation of methylamine: The importance of imine formation

AM Ashraful, Gabriel da Silva

Journal article  |  2020  |  International Journal of Chemical Kinetics

A detailed chemical kinetic model has been developed for supercritical water oxidation (SCWO) of methylamine, CH3NH2, providing in..

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

Milad Narimani, Gabriel da Silva

Journal article  |  2020  |  PLoS One

Vitamin E acetate (VEA) is strongly linked to the outbreak of electronic-cigarette or vaping product use-associated lung injury (E..