Outputs (155)

Characterisation of redox states of metal-organic frameworks by growth on modified thin-film electrodes (2018)
Journal Article
Mitra, T., Moreau, F., Nevin, A., Perotto, C. U., Summerfield, A., Davies, E. S., …Easun, T. L. (in press). Characterisation of redox states of metal-organic frameworks by growth on modified thin-film electrodes. Chemical Science, https://doi.org/10.1039/C8SC00803E

The application of metal-organic framework (MOF) materials in electrochemical and electrochromic devices remain rare. One of the main reasons for this is the inability to readily access their detailed electrochemistry. The inherent insolubility of th... Read More about Characterisation of redox states of metal-organic frameworks by growth on modified thin-film electrodes.

Thermal stability of dialkylimidazolium tetrafluoroborate and hexafluorophosphate ionic liquids: ex situ bulk heating to complement in situ mass spectrometry (2018)
Journal Article
Clarke, C. J., Puttick, S., Sanderson, T. J., Taylor, A. W., Bourne, R. A., Lovelock, K. R., & Licence, P. (in press). Thermal stability of dialkylimidazolium tetrafluoroborate and hexafluorophosphate ionic liquids: ex situ bulk heating to complement in situ mass spectrometry. Physical Chemistry Chemical Physics, 20(24), 16786-16800. https://doi.org/10.1039/C8CP01090K

Thermal decomposition (TD) products of the ionic liquids (ILs) [CnC1Im][BF4] and [CnC1Im][PF6] ([CnC1Im]+ = 1-alkyl-3-methylimidazolium, [BF4]- = tetrafluoroborate, and [PF6]- = hexafluorophosphate) were prepared, ex situ, by bulk heating experiments... Read More about Thermal stability of dialkylimidazolium tetrafluoroborate and hexafluorophosphate ionic liquids: ex situ bulk heating to complement in situ mass spectrometry.

Re-Make/Re-Model: recent breakthroughs on the road to practicable and diversified biocatalytical processes (2018)
Journal Article
Contente, M., & Molinari, F. (2018). Re-Make/Re-Model: recent breakthroughs on the road to practicable and diversified biocatalytical processes. Chimica Oggi-Chemistry Today, 36(3),

Biocatalysis has been traditionally used when high chemo-, regio- and stereoselectivity under mild conditions (pH, pressure, temperature). Contrariwise, low productivity and low catalyst stability generally represent major constraints for obtaining i... Read More about Re-Make/Re-Model: recent breakthroughs on the road to practicable and diversified biocatalytical processes.

Cobalt complexes with redox-active anthraquinone-type ligands (2018)
Journal Article
Shiga, T., Kumamaru, R., Newton, G. N., & Oshio, H. (2018). Cobalt complexes with redox-active anthraquinone-type ligands. Dalton Transactions, 47(23), https://doi.org/10.1039/C8DT00586A

Three anthraquinone-type multidentate ligands, HL1-3 (HL = 2-R-1H-anthra[1,2-d]imidazole6,11-dione, HL1; R = (2-pyridyl), HL2; R = (4,6-dimethyl-2-pyridyl), HL3; R = (6-methoxy-2pyridyl)), were prepared, and their complexation behaviour were investig... Read More about Cobalt complexes with redox-active anthraquinone-type ligands.

Synthesis and control of crosslinked poly(acrylic acid) based viscosity modifiers using dense phase carbon dioxide as a solvent (2018)
Journal Article
Alexander, W., Wickson, J., Duncan, J., Carmichael, K., Irvine, D., & Howdle, S. (2018). Synthesis and control of crosslinked poly(acrylic acid) based viscosity modifiers using dense phase carbon dioxide as a solvent. Journal of Supercritical Fluids, 139, 38-44. https://doi.org/10.1016/j.supflu.2018.05.003

We investigate the clean synthesis of a cross-linked poly(acrylic acid) viscosity modifier using supercritical CO2 to replace more hazardous volatile organic solvents that are typically used for this process. The polymers were analysed by aqueous swe... Read More about Synthesis and control of crosslinked poly(acrylic acid) based viscosity modifiers using dense phase carbon dioxide as a solvent.

Post-functionalization of a photoactive hybrid polyoxotungstate (2018)
Journal Article
Cameron, J. M., Fujimoto, S., Wei, R.-J., Newton, G. N., & Oshio, H. (in press). Post-functionalization of a photoactive hybrid polyoxotungstate. Dalton Transactions, https://doi.org/10.1039/C8DT01253A

A new post-functionalization strategy for hybrid polyoxometalate (POM) clusters is presented, whereby the electronic properties and visible-light driven oxidative reactivity of the POM core can be altered by controlled addition of transition metal io... Read More about Post-functionalization of a photoactive hybrid polyoxotungstate.

Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics (2018)
Journal Article
Deringer, V. L., Bernstein, N., Bartók, A. P., Cliffe, M. J., Kerber, R. N., Marbella, L. E., …Csányi, G. (2018). Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. Journal of Physical Chemistry Letters, 9(11), 2879-2885. https://doi.org/10.1021/acs.jpclett.8b00902

Amorphous silicon (a-Si) is a widely studied noncrystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained using a machine-learning-based intera... Read More about Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics.

Revealing the nature of morphological changes in carbon nanotube-polymer saturable absorber under high-power laser irradiation (2018)
Journal Article
Chernysheva, M., Al Alraimi, M., Rance, G. A., Weston, N. J., Shi, B., Saied, S., …Rozhin, A. (2018). Revealing the nature of morphological changes in carbon nanotube-polymer saturable absorber under high-power laser irradiation. Scientific Reports, 8, https://doi.org/10.1038/s41598-018-24734-z

Composites of single-walled carbon nanotubes (SWNTs) and water-soluble polymers (WSP) are the focus of significant worldwide research due to a number of applications in biotechnology and photonics, particularly for ultrashort pulse generation. Despit... Read More about Revealing the nature of morphological changes in carbon nanotube-polymer saturable absorber under high-power laser irradiation.

Enantioselective nickel-catalyzed arylative intramolecular 1,4allylations (2018)
Journal Article
Nguyen, T. L. N., Incerti-Pradillos, C. A., Lewis, W., & Lam, H. W. (in press). Enantioselective nickel-catalyzed arylative intramolecular 1,4allylations. Chemical Communications, https://doi.org/10.1039/C8CC03204A

The enantioselective nickel-catalyzed desymmetrization of allenyl cyclohexa-2,5-dienones by reaction with arylboronic acids is described. Nickel-catalyzed arylation of the allene gives allylnickel species, which undergo cyclization by 1,4allylation t... Read More about Enantioselective nickel-catalyzed arylative intramolecular 1,4allylations.

Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method (2018)
Journal Article
Kumar, C., Fliegl, H., Jensen, F., Teale, A. M., Reine, S., & Kjaergaard, T. (in press). Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method. International Journal of Quantum Chemistry, https://doi.org/10.1002/qua.25639

An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham density‐functional theory with ap... Read More about Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method.