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  |  Phys Chem Chem Phys

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..

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..

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..

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..