Skip to main content

Research Repository

Advanced Search

Outputs (134)

Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at long range and the cross-over distance between this mode... Read More about Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation.

Light-controlled micron-scale molecular motion (2021)
Journal Article
Samperi, M., Bdiri, B., Sleet, C. D., Markus, R., Mallia, A. R., Pérez-García, L., & Amabilino, D. B. (2021). Light-controlled micron-scale molecular motion. Nature Chemistry, 13(12), 1200-1206. https://doi.org/10.1038/s41557-021-00791-2

The micron-scale movement of biomolecules along supramolecular pathways, mastered by nature, is a remarkable system requiring strong yet reversible interactions between components under the action of a suitable stimulus. Responsive microscopic system... Read More about Light-controlled micron-scale molecular motion.

Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis (2021)
Preprint / Working Paper
Reyt, G., Ramakrishna, P., Salas-Gonzalez, I., Fujita, S., Love, A., Tiemessen, D., …Salt, D. E. Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis

Lignin is a complex polymer precisely deposited in the cell wall of specialised plant cells, where it provides essential cellular functions. Plants coordinate timing, location, abundance and composition of lignin deposition in response to endogenous... Read More about Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis.

GPhos Ligand Enables Production of Chiral N-Arylamines in a Telescoped Transaminase-Buchwald-Hartwig Amination Cascade in the Presence of Excess Amine Donor (2021)
Journal Article
Heckmann, C. M., & Paradisi, F. (2021). GPhos Ligand Enables Production of Chiral N-Arylamines in a Telescoped Transaminase-Buchwald-Hartwig Amination Cascade in the Presence of Excess Amine Donor. Chemistry - A European Journal, 27(67), 16616-16620. https://doi.org/10.1002/chem.202103472

The combination of biocatalysis and chemocatalysis can be more powerful than either technique alone. However, combining the two is challenging due to typically very different reaction conditions. Herein, chiral N-aryl amines, key features of many act... Read More about GPhos Ligand Enables Production of Chiral N-Arylamines in a Telescoped Transaminase-Buchwald-Hartwig Amination Cascade in the Presence of Excess Amine Donor.

Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes) (2021)
Journal Article
Bürger, M., Ehrhardt, N., Barber, T., Ball, L. T., Namyslo, J. C., Jones, P. G., & Werz, D. B. (2021). Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes). Journal of the American Chemical Society, 143(40), 16796-16803. https://doi.org/10.1021/jacs.1c08689

A phosphine-catalyzed oligomerization of arynes using selenocyanates was developed. The use of JohnPhos as a bulky phosphine is the key to accessing α,ω-bisfunctionalized oligo(ortho-arylenes) with RSe as the substituent at one terminus and CN as the... Read More about Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes).

Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging (2021)
Journal Article
Fung, K. L. Y., Skowron, S. T., Allen, C. S., & Khlobystov, A. N. (2021). Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging. Chemical Communications, 57(81), 10628-10631. https://doi.org/10.1039/d1cc03827c

A methodology for measuring activation parameters of a thermally driven chemical reaction by direct imaging and counting reactant molecules has been developed. The method combines the use of single walled carbon nanotubes (SWNTs) as a nano test tube,... Read More about Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging.

Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates (2021)
Journal Article
Bailie, A. E., & Nortcliffe, A. (2021). Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates. Journal of Chemical Education, 98(10), 3333-3340. https://doi.org/10.1021/acs.jchemed.1c00459

A multistep synthesis of quinolone antibiotic analogues was developed as a laboratory experiment for intermediate/advanced undergraduate students. Students can synthesize a range of desfluoroenoxacin analogues via a five-step sequence. The experiment... Read More about Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates.