Gabriel Da Silva

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..

Barrierless Reactions of Three Benzonitrile Radical Cations with Ethylene

Oisin J Shiels, PD Kelly, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

Journal article  |  2020  |  Australian Journal of Chemistry

Reactions of three protonated benzonitrile radical cations with ethylene are investigated. Product branching ratios and reaction k..

Auto-Oxidation of a Volatile Silicon Compound: A Theoretical Study of the Atmospheric Chemistry of Tetramethylsilane.

Zhonghua Ren, Gabriel da Silva

Journal article  |  2020  |  The Journal of Physical Chemistry A

Volatile silicon compounds (VOSiCs) are air pollutants present in both indoor and outdoor environments. Here, tetramethylsilane (T..

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

Mahendra Bhujel, David L Marshall, Alan T Maccarone, Benjamin I McKinnon, Adam J Trevitt, Gabriel da Silva, Stephen J Blanksby, Berwyck LJ Poad

Journal article  |  2020  |  Physical Chemistry Chemical Physics

Despite the impacts - both positive and negative - of atmospheric ozone for life on Earth, there remain significant gaps in our kn..

Electronic Spectrum and Photodissociation Chemistry of the 1-Butyn-3-y1 Cation, H3CCHCCFI

Giel Muller, Ugo Jacovella, Katherine J Catani, Gabriel da Silva, Evan J Bieske

Journal article  |  2020  |  The Journal of Physical Chemistry A

The B̃1A' ← X̃1A' electronic spectra of the 1-butyn-3-yl cation (H3CCHCCH+) and the H3CCHCCH+-Ne and H3CCHCCH+-Ar complexes are me..

Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye

Eduardo Carrascosa, James N Bull, Jack T Buntine, Gabriel da Silva, Paulo F Santos, Evan J Bieske

Journal article  |  2020  |  Chemical Physics Letters

Photoswitching of a charged azobenzene-stilbene dye is investigated through laser excitation in a tandem ion mobility mass spectro..

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

Sui So, Benjamin B Kirk, Uta Wille, Adam J Trevitt, Stephen J Blanksby, Gabriel da Silva

Journal article  |  2020  |  Physical Chemistry Chemical Physics

In free radicals the singly occupied molecular orbital (SOMO) typically has the highest energy. Recent examples of distonic radica..