All Outputs (7)

Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework (2018)
Journal Article

Nitrogen dioxide (NO2) is a major air pollutant causing significant environmental and health problems. We report reversible adsorption of NO2 in a robust metal–organic framework. Under ambient conditions, MFM-300(Al) exhibits a reversible NO2 isother... Read More about Reversible adsorption of nitrogen dioxide within a robust porous metal–organic framework.

Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent (2018)
Journal Article

A range of 3?substituted oxepinones have been synthesised by the photooxidation of fulvenes with photochemically generated singlet oxygen (1O2) using carbon dioxide (CO2) as a solvent and a CO2?soluble porphyrin photosensitizer. The reactive intermed... Read More about Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent.

A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde (2018)
Journal Article

© 2018 A combined experimental and theoretical study of the infrared (IR) spectra of 2-naphthaldehyde and 9-fluorenone in their ground and first excited singlet and triplet electronic states is presented. IR studies have also been carried out using s... Read More about A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde.

UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently (2018)
Journal Article

Until now, much Green and Sustainable Chemistry has been focused on how chemicals are made. Here we suggest that, if chemistry is to contribute effectively to achieving the SDGs, we need to change the way that things are done at both ends of the chem... Read More about UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently.

Basis sets for the calculation of core-electron binding energies (2018)
Journal Article

Core-electron binding energies (CEBEs) computed within a !self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the cor... Read More about Basis sets for the calculation of core-electron binding energies.

Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes (2018)
Journal Article

The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range corrected functionals. For C60 and C70 the X-ray emission spectra are insensitive to modest stru... Read More about Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes.

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems (2018)
Journal Article

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that exc... Read More about Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems.