Research in the TuttleLab is focused on the concept of reducing molecular search spaces. The reduction of molecular search spaces involves the use of computational methodology to inform, focus and drive the direction of molecular research. The group works in close collaboration with experimental colleagues to ensure the results from our design work are able to be directly implemented in a practical laboratory. The process of reducing molecular search spaces involves three phases: (1) rationalising and understanding existing systems; (2) isolating the governing molecular processes; and (3) predicting new systems with enhanced/desirable properties and reactivities. A variety of different methods are used in pursuit of this goal, including ab initio, DFT, semi-empirical, MM, coarse grain and hybrid QM/MM methodologies.
News From the Lab
Our work with the Murphy group on the role of super electron donors in promoting metal-free aryl-aryl coupling reactions has been chosen as the cover for Chemical Science. This work has attracted a lot of attention and stayed consistently in the top 5 of most downloaded articles for Chemical Science in the first two months of its online […]
This year the TuttleLab celebrated their Christmas in Greek style at Zorba. Secret Santa provided a number of interesting surprises and, as always, guaranteed plenty of laughs. The night was topped off by music and dancing courtesy of our hosts for the evening. Here’s wishing everyone a Merry Christmas and a happy 2014.
Congratulations to Dr Chris Idziak who passed is PhD viva examination today with Dr. Jamie Platts (Cardiff) and Prof. Pete Skabara (Strathclyde). During his PhD studies, Chris applied Density Functional Theory to further the understanding of organic reactivity, with contributions to the areas of super electrophiles and the role of solvent in modifying Ir deuteration catalysts. We […]
Welcome to our four new PhD students Gary Scott, Katie Emery, Ines Moreira and Florimond Cumine. Katie and Florimond join us under the joint supervision of Professor John Murphy, while Gary and Ines join us under the joint supervision of Professor Rein Ulijn. We also extend a warm welcome to our new final year students Iain […]