Outputs (148)

Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry (2022)
Journal Article
Hutcheon, M. J., & Teale, A. M. (2022). Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry. Journal of Chemical Theory and Computation, 18(10), 6077-6091. https://doi.org/10.1021/acs.jctc.2c00649

Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achi... Read More about Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry.

Silicene’s pervasive surface alloy on Ag(111): a scaffold for two-dimensional growth (2022)
Journal Article
Küchle, J. T., Baklanov, A., Seitsonen, A. P., Ryan, P. T. P., Feulner, P., Pendem, P., Lee, T.-L., Muntwiler, M., Schwarz, M., Haag, F., Barth, J. V., Auwärter, W., Duncan, D. A., & Allegretti, F. (2022). Silicene’s pervasive surface alloy on Ag(111): a scaffold for two-dimensional growth. 2D Materials, 9(4), Article 045021. https://doi.org/10.1088/2053-1583/ac8a01

Silicene, the two-dimensional (2D) allotrope of silicon, is a promising material for electronics. So far, the most direct synthesis strategy has been to grow it epitaxially on metal surfaces; however, the effect of the strong silicon-metal interactio... Read More about Silicene’s pervasive surface alloy on Ag(111): a scaffold for two-dimensional growth.

Groebke-Blackburn-Bienaymé Multicomponent Reaction Catalysed by Reusable Brϕnsted-Acidic Ionic Liquids (2022)
Journal Article
Anjos, N. S., Chapina, A. I., Santos, A. R., Licence, P., & Longo Junior, L. S. (2022). Groebke-Blackburn-Bienaymé Multicomponent Reaction Catalysed by Reusable Brϕnsted-Acidic Ionic Liquids. European Journal of Organic Chemistry, 2022(40), Article e202200615. https://doi.org/10.1002/ejoc.202200615

In the present work, the use of Brϕnsted acidic ionic liquids (BAIL) as catalysts for Groebke-Blackburn-Bienaymé (GBB) multicomponent reactions was systematically investigated. A series of four 1-(butyl-4-sulfonic)-3-methylimidazolium salts bearing d... Read More about Groebke-Blackburn-Bienaymé Multicomponent Reaction Catalysed by Reusable Brϕnsted-Acidic Ionic Liquids.

A self-crosslinking monomer, α-pinene methacrylate: understanding and exploiting hydrogen abstraction (2022)
Journal Article
Monaghan, O. R., Skowron, S. T., Moore, J. C., Pin-Nó, M., Kortsen, K., Atkinson, R. L., Krumins, E., Lentz, J. C., Machado, F., Onat, Z., Brookfield, A., Collison, D., Khlobystov, A. N., De Focatiis, D., Irvine, D. J., Taresco, V., Stockman, R. A., & Howdle, S. M. (2022). A self-crosslinking monomer, α-pinene methacrylate: understanding and exploiting hydrogen abstraction. Polymer Chemistry, 13(39), 5557-5567. https://doi.org/10.1039/d2py00878e

Crosslinking is a valuable route to creating new polymeric materials and normally involves introduction of a cross linker or some form of secondary processing. Here we report the discovery and analysis of a self-crosslinking sustainable terpene deriv... Read More about A self-crosslinking monomer, α-pinene methacrylate: understanding and exploiting hydrogen abstraction.

Rate of Formation of Industrial Lubricant Additive Precursors from Maleic Anhydride and Polyisobutylene (2022)
Journal Article
Streets, J., Proust, N., Parmar, D., Walker, G., Licence, P., & Woodward, S. (2022). Rate of Formation of Industrial Lubricant Additive Precursors from Maleic Anhydride and Polyisobutylene. Organic Process Research and Development, 26(9), 2749-2755. https://doi.org/10.1021/acs.oprd.2c00207

The Alder-ene reaction of neat polyisobutylene (PIB) and maleic anhydride (MAA) to produce the industrially important lubricant additive precursor polyisobutylene succinic anhydride (PIBSA) is studied at 150-180 °C. Under anaerobic conditions with [P... Read More about Rate of Formation of Industrial Lubricant Additive Precursors from Maleic Anhydride and Polyisobutylene.

High-Productivity Single-Pass Electrochemical Birch Reduction of Naphthalenes in a Continuous Flow Electrochemical Taylor Vortex Reactor (2022)
Journal Article
Lee, D. S., Love, A., Mansouri, Z., Waldron Clarke, T. H., Harrowven, D. C., Jefferson-Loveday, R., Pickering, S. J., Poliakoff, M., & George, M. W. (2022). High-Productivity Single-Pass Electrochemical Birch Reduction of Naphthalenes in a Continuous Flow Electrochemical Taylor Vortex Reactor. Organic Process Research and Development, 26(9), 2674-2684. https://doi.org/10.1021/acs.oprd.2c00108

We report the development of a single-pass electrochemical Birch reduction carried out in a small footprint electrochemical Taylor vortex reactor with projected productivities of >80 g day-1 (based on 32.2 mmol h-1), using a modified version of our p... Read More about High-Productivity Single-Pass Electrochemical Birch Reduction of Naphthalenes in a Continuous Flow Electrochemical Taylor Vortex Reactor.

A Crystalline 1D Dynamic Covalent Polymer (2022)
Journal Article
De Bolòs, E., Martínez-Abadía, M., Hernández-Culebras, F., Haymaker, A., Swain, K., Strutyński, K., Weare, B. L., Castells-Gil, J., Padial, N. M., Martí-Gastaldo, C., Khlobystov, A. N., Saeki, A., Melle-Franco, M., Nannenga, B. L., & Mateo-Alonso, A. (2022). A Crystalline 1D Dynamic Covalent Polymer. Journal of the American Chemical Society, 144(34), 15443-15450. https://doi.org/10.1021/jacs.2c06446

The synthesis of crystalline one-dimensional polymers provides a fundamental understanding about the structure-property relationship in polymeric materials and allows the preparation of materials with enhanced thermal, mechanical, and conducting prop... Read More about A Crystalline 1D Dynamic Covalent Polymer.

Effective hamiltonian of crystal field method for periodic systems containing transition metals (2022)
Journal Article
Popov, I., Plekhanov, E., Tchougréeff, A., & Besley, E. (2022). Effective hamiltonian of crystal field method for periodic systems containing transition metals. Molecular Physics, Article e2106905. https://doi.org/10.1080/00268976.2022.2106905

Effective Hamiltonian of Crystal Field (EHCF) is a hybrid quantum chemical method originally developed for an accurate treatment of highly correlated d-shells in molecular complexes of transition metals. In the present work, we generalise the EHCF me... Read More about Effective hamiltonian of crystal field method for periodic systems containing transition metals.

Polarisabilities of iterated stockholder atoms (2022)
Journal Article
Musse, S., & Wheatley, R. J. (2022). Polarisabilities of iterated stockholder atoms. Molecular Physics, https://doi.org/10.1080/00268976.2022.2111375

Polarisabilities of atoms within molecules can be calculated from molecular electron densities using the density partitioning method known as Iterated Stockholder Atoms (ISA). Non-local polarisation effects are removed by optimising the ISA functiona... Read More about Polarisabilities of iterated stockholder atoms.

Optimization of biodiesel synthesis from Jatropha curcas oil using kaolin derived zeolite Na-X as a catalyst (2022)
Journal Article
Otieno, S., Kengara, F., Kowenje, C., & Mokaya, R. (2022). Optimization of biodiesel synthesis from Jatropha curcas oil using kaolin derived zeolite Na-X as a catalyst. RSC Advances, 12(35), 22792-22805. https://doi.org/10.1039/d2ra03278c

Biodiesel is an alternative renewable green fuel obtainable from the reaction of plant or animal oil with a low molecular weight alcohol in the presence of a catalyst. However, the cost of its production remains high due to costly feedstock, the majo... Read More about Optimization of biodiesel synthesis from Jatropha curcas oil using kaolin derived zeolite Na-X as a catalyst.