A Molecular Understanding of Transport Fuels to Drive Clean and Efficient Combustion

Fivevs.six membered-ring PAH products from reaction ofo-methylphenyl radical and two C3H4isomers

OJ Shiels, MB Prendergast, JD Savee, DL Osborn, CA Taatjes, SJ Blanksby, G da Silva, AJ Trevitt

2021-07-21

Gas-phase reactions of theo-methylphenyl (o-CH<inf>3</inf>C<inf>6</inf>H<inf>4</inf>) radical with the C<inf>3</inf>H<inf>4</inf>i..

Product detection study of the gas-phase oxidation of methylphenyl radicals using synchrotron photoionisation mass spectrometry

Matthew B Prendergast, Benjamin B Kirk, John D Savee, David L Osborn, Craig A Taatjes, Patrick Hemberger, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt

2019-08-28

Product detection studies of the gas-phase oxidation of o-methylphenyl radicals and m-methylphenyl radicals are reported at ambien..

Photoisomerization of Methyl Vinyl Ketone and Methacrolein in the Troposphere: A Theoretical Investigation of Ground-State Reaction Pathways

S So, U Wille, G Da Silva

2018-08-16

The ground-state rearrangement and decomposition of methyl vinyl ketone (MVK) and methacrolein (MACR) has been investigated using ..

Bonding of aqueous citrate with Zn2 and ZnO nanoclusters: A theoretical study

CCR Sutton, G Da Silva, GV Franks

2017-02-23

To gain insight into how citrate bonds to ZnO, we have studied how aqueous citrate bonds to zinc cations (Zn²⁺) as well..

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

CC Bright, MB Prendergast, PD Kelly, JP Bezzina, SJ Blanksby, G Da Silva, AJ Trevitt

2017-01-01

Small nitrogen containing heteroaromatics are fundamental building blocks for many biological molecules, including the DNA nucleot..

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

MB Prendergast, BB Kirk, JD Savee, DL Osborn, CA Taatjes, KS Masters, SJ Blanksby, G Da Silva, AJ Trevitt

2016-01-01

Gas-phase product detection studies of o-hydroxyphenyl radical and O<inf>2</inf> are reported at 373, 500, and 600 K, at 4 Torr (5..

Experimental and theoretical understanding of the gas phase oxidation of atmospheric amides with OH radicals: Kinetics, products, and mechanisms

N Borduas, G Da Silva, JG Murphy, JPD Abbatt

2015-05-14

Atmospheric amides have primary and secondary sources and are present in ambient air at low pptv levels. To better assess the fate..

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

CCR Sutton, G Da Silva, GV Franks

2015-04-27

A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be u..

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

CCR Sutton, GV Franks, G Da Silva

2015-01-05

The infrared spectra of six aqueous carboxylate anions have been calculated at the M05-2X/cc-pVTZ level of theory with the SMD sol..

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

P Hemberger, G Da Silva, AJ Trevitt, T Gerber, A Bodi

2015-01-01

We have investigated the thermal decomposition of the three hydroxyphenyl radicals (C<inf>6</inf>H<inf>4</inf>OH) in a heated micr..

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

S So, BB Kirk, AJ Trevitt, U Wille, SJ Blanksby, G da Silva

2014-10-22

β-Hydroxyperoxyl radicals are formed during atmospheric oxidation of unsaturated volatile organic compounds such as isoprene. They..

Direct versus water-mediated protodecarboxylation of acetic acid catalyzed by group 10 carboxylates, [(phen)M(O2CCH3)]

M Woolley, GN Khairallah, G Da Silva, PS Donnelly, RAJ Ohair

2014-10-13

The gas-phase protodecarboxylation of acetic acid catalyzed by group 10 metal complexes was examined using a combination of multis..

Atmospheric chemistry of enols: A theoretical study of the vinyl alcohol OH O2 reaction mechanism

S So, U Wille, G Da Silva

2014-06-17

Enols are emerging as trace atmospheric components that may play a significant role in the formation of organic acids in the atmos..

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

G Da Silva

2014-06-05

The reaction of benzene with ground-state atomic carbon, C(³P), has been investigated using the G3X-K composite quantum..

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

P Hemberger, AJ Trevitt, T Gerber, E Ross, G Da Silva

2014-05-22

Xylyl radicals are intermediates in combustion processes since their parent molecules, xylenes, are present as fuel additives. In ..

Direct observation of para-xylylene as the decomposition product of the meta-xylyl radical using VUV synchrotron radiation

P Hemberger, AJ Trevitt, E Ross, G Da Silva

2013-08-01

Xylyl (methylbenzyl) radicals are important combustion intermediates, formed in the pyrolysis and oxidation of xylenes and other s..