Outputs (134)

Gaussian process models of potential energy surfaces with boundary optimization (2021)
Journal Article

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 a long range, and the crossover distance between this mo... Read More about Gaussian process models of potential energy surfaces with boundary optimization.

Light-controlled micron-scale molecular motion (2021)
Journal Article

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.

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

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.

Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis (2021)
Working Paper

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.

Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes) (2021)
Journal Article

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).

Theory and modelling: general discussion (2021)
Journal Article

Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging (2021)
Journal Article

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.

Memorial Viewpoint for Nicholas A. Besley (2021)
Journal Article

Synthesis of tert-Alkyl Phosphines: Preparation of Di-(1-adamantyl)phosphonium Trifluoromethanesulfonate and Tri-(1-adamantyl)phosphine (2021)
Journal Article

Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates (2021)
Journal Article

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.