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Full-Text Articles in Physical Sciences and Mathematics
Comment On The Ionization Energy Of B2f4, Bun Chan, Adam J. Trevitt, Stephen J. Blanksby, Leo Radom
Comment On The Ionization Energy Of B2f4, Bun Chan, Adam J. Trevitt, Stephen J. Blanksby, Leo Radom
Faculty of Science - Papers (Archive)
The Gn test sets(1) of accurate (uncertainty ≤ 1 kcal mol–1 ≈ 4 kJ mol–1) experimental data are widely employed in the development and assessment of quantum chemistry procedures. However, while all the data in the Gn sets nominally carry a sub-kcal mol–1 uncertainty, several of the experimental values show uncharacteristically large discrepancies when compared with values determined by high-level theoretical calculations. One of these questionable values is the adiabatic ionization energy (IE) of B2F4, for which the theoretical values calculated, for example, with the high-level G2 (1133.9, kJ mol–1),(1b) G3 (1135.4 kJ mol–1),(2) and G4 (1127.2 kJ mol–1)(3) procedures …
Chemically Activated Reactions On The C7h5 Energy Surface: Propargyl + Diacetylene, I-C5h3 + Acetylene, And N-C5h3 + Acetylene, Gabriel Da Silva, Adam J. Trevitt
Chemically Activated Reactions On The C7h5 Energy Surface: Propargyl + Diacetylene, I-C5h3 + Acetylene, And N-C5h3 + Acetylene, Gabriel Da Silva, Adam J. Trevitt
Faculty of Science - Papers (Archive)
This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C4H2) with the propargyl radical (C •H2CCH) and the reaction of acetylene (C 2H2) with the i-C5H3 (CH 2CCCC•H) and n-C5H3 (CHCC •HCCH) radicals. A detailed G3SX-level C7H 5 energy surface demonstrates that the C3H3 + C4H2 and C5H3 + C2H 2 addition reactions proceed with moderate barriers, on the order of 10 to 15 kcal mol-1, and form activated open-chain C 7H5 species that can isomerize to the fulvenallenyl radical with the highest barrier still significantly below the entrance channel …
Advanced Microwave-Assisted Production Of Hybrid Electrodes For Energy Applications, Peter Sherrell, Jun Chen, Joselito M. Razal, Ivan P. Nevirkovets, Carol Crean, Andrew I. Minett, Gordon G. Wallace
Advanced Microwave-Assisted Production Of Hybrid Electrodes For Energy Applications, Peter Sherrell, Jun Chen, Joselito M. Razal, Ivan P. Nevirkovets, Carol Crean, Andrew I. Minett, Gordon G. Wallace
Faculty of Science - Papers (Archive)
Carbon nanotubes are one of the most prominent materials in research for creating electrodes for portable electronics. When coupled with metallic nanoparticles the performance of carbon nanotube electrodes can be dramatically improved. Microwave reduction is an extremely rapid method for producing carbon nanotube-metallic nanoparticle composites, however this technique has so far been limitied to carbon nanotube soot. An understanding of the microwave process and the interactions of metallic nanoparticles with carbon nanotubes has allowed us to extend this promising functionalisation route to pre-formed CNT elelctrode architectures. Nanoparticle reduction onto pre-formed architectures reduces metallic nanoparticle waste as particles are not formed …
On The Utilization Of Energy Minimization To The Study Of Ion Selectivity, Haibo Yu, Benoit Roux
On The Utilization Of Energy Minimization To The Study Of Ion Selectivity, Haibo Yu, Benoit Roux
Faculty of Science - Papers (Archive)
The major pitfalls in studying ion selectivity in binding site models using energy minimization based methods are examined and discussed. It is shown that the properties derived from energy minimization are strongly configuration-dependent and that the results should be interpreted with caution. It is concluded that computational studies of ion selectivity must include thermal fluctuations and entropic effects.