Outputs (157)

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.

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.

Exploration of novel chemical space: synthesis and in vitro evaluation of N-functionalized tertiary sulfonimidamides (2018)
Journal Article
Izzo, F., Schäfer, M., Lienau, P., Ganzer, U., Stockman, R., & Lücking, U. (2018). Exploration of novel chemical space: synthesis and in vitro evaluation of N-functionalized tertiary sulfonimidamides. Chemistry - A European Journal, 24(37), 9295-9304. https://doi.org/10.1002/chem.201801557

An unprecedented set of structurally diverse sulfonimidamides (47 compounds) has been prepared by various N‐functionalization reactions of tertiary =NH sulfonimidamide 2 aa. These N‐functionalization reactions of model compound 2 aa include arylation... Read More about Exploration of novel chemical space: synthesis and in vitro evaluation of N-functionalized tertiary sulfonimidamides.

Implanting Germanium into Graphene (2018)
Journal Article
Tripathi, M., Markevich, A., Böttger, R., Facsko, S., Besley, E., Kotakoski, J., & Susi, T. (2018). Implanting Germanium into Graphene. ACS Nano, 12(5), 4641-4647. https://doi.org/10.1021/acsnano.8b01191

Incorporating heteroatoms into the graphene lattice may be used to tailor its electronic, mechanical and chemical properties, although directly observed substitutions have thus far been limited to incidental Si impurities and P, N and B dopants intro... Read More about Implanting Germanium into Graphene.

3D printable photochromic molecular materials for reversible information storage (2018)
Journal Article
Wales, D. J., Cao, Q., Kastner, K., Karjalainen, E., Newton, G. N., & Sans, V. (2018). 3D printable photochromic molecular materials for reversible information storage. Advanced Materials, 30(26), Article 1800159. https://doi.org/10.1002/adma.201800159

The formulation of advanced molecular materials with bespoke polymeric ionic liquid matrices that stabilize and solubilize hybrid organic-inorganic polyoxometalates and allow their processing by additive manufacturing, is effectively demonstrated. Th... Read More about 3D printable photochromic molecular materials for reversible information storage.

Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent (2018)
Journal Article
Wu, L., Lee, D. S., Boufroura, H., Poliakoff, M., & George, M. W. (2018). Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent. Chemphotochem, 2(7), 580-585. https://doi.org/10.1002/cptc.201800033

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.

Protecting-group-free site-selective reactions in a metal–organic framework reaction vessel (2018)
Journal Article
Huxley, M. T., Burgun, A., Ghodrati, H., Coghlan, C. J., Lemieux, A., Champness, N. R., Huang, D. M., Doonan, C. J., & Sumby, C. J. (2018). Protecting-group-free site-selective reactions in a metal–organic framework reaction vessel. Journal of the American Chemical Society, 140(20), https://doi.org/10.1021/jacs.8b02896

Site-selective organic transformations are commonly required in the synthesis of complex molecules. By employing a bespoke metal-organic framework (MOF, 1·[Mn(CO)3N3]), in which coordinated azide anions are precisely positioned within 1D channels, w... Read More about Protecting-group-free site-selective reactions in a metal–organic framework reaction vessel.

In situ investigations of the phase change behaviour of tungsten oxide nanostructures (2018)
Journal Article
Thummavichai, K., Wang, N., Xu, F., Rance, G., Xia, Y., & Zhu, Y. (2018). In situ investigations of the phase change behaviour of tungsten oxide nanostructures. Royal Society Open Science, 5, https://doi.org/10.1098/rsos.171932

This study appraises the use of in-situ diffraction and spectroscopy techniques, complemented with ex-situ electron microscopy analyses, to investigate the geometry and phase change behaviour of bundled ultrathin W18O49 nanowires and WO3 nanoparticle... Read More about In situ investigations of the phase change behaviour of tungsten oxide nanostructures.

Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material (2018)
Journal Article
Cliffe, M. J., Lee, J., Paddison, J. A., Schott, S., Mukherjee, P., Gaultois, M. W., Manuel, P., Sirringhaus, H., Dutton, S. E., & Grey, C. P. (2018). Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material. Physical Review B, 97(14), https://doi.org/10.1103/physrevb.97.144421

Low-dimensional magnetic materials with spin-12 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure and magnetic properties... Read More about Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material.

UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently (2018)
Journal Article
Poliakoff, M., Licence, P., & George, M. W. (2018). UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently. Current Opinion in Green and Sustainable Chemistry, 13, 146-149. https://doi.org/10.1016/j.cogsc.2018.04.011

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.