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
For this years TuttleLab Retreat, a number of our students left the grey skies of Glasgow for their counterpart in Santander. The group enjoyed plenty of traditional Spanish seafood and cured meats, took in the sights of the town and even enjoyed an afternoon on the beach (honourable mention to Greg who, against the odds, […]
The ScotCHEM Computational Conference, hosted at the University of St. Andrews, was well-attended by the TuttleLab. Students Daniel, Pim Ivan and Greg all presented posters on their research, which were well-received.
Congratulations and farewell to Dr Bhaskar Mondal, who has completed a Post-Doctoral position after 3 years with the group! Bhaskar worked on a number of different projects, primarily in the field of organic and organometallic reactivity, including 2 papers on Ir-catalysed deuterations, 1 paper on stereoselective deprotonation using magnesium bisamides, 1 paper on photolysis reactions, 1 paper […]
Christmas came early to the TuttleLab this year, and the group headed out ahead of the crowd to Khubla Khan’s for a Mongolian experience. This restaurant gave the group a unique experience, in which we got to choose from a variety of exotic meats and season them ourselves before the chef cooks in on a […]