Dr Piers Townsend's Outputs (3)

Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment (2022)
Journal Article

Fast and accurate computational approaches to predicting reactivity in sulfa-Michael additions are required for high-throughput screening in toxicology (e.g., predicting excess aquatic toxicity and skin sensitization), chemical synthesis, covalent dr... Read More about Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment.

Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts (2022)
Journal Article

Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies, geometries, low-energy, nonred... Read More about Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts.

The message on the bottle: Rethinking plastic labelling to better encourage sustainable use (2022)
Journal Article

Plastic pollution continues to worsen globally in volume and complexity. The complexity in plastic production, use and disposal is significant, highlighting the importance of clear communication to consumers. Yet despite this, poor plastic labelling... Read More about The message on the bottle: Rethinking plastic labelling to better encourage sustainable use.