Tuttle, Tell - University of Strathclyde - Department of Pure & Applied Chemistry

研究领域

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.

近期论文

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An ambipolar BODIPY derivative for a white exciplex OLED and cholesteric liquid crystal laser toward multifunctional devicesChapran Marian, Angioni Enrico, Findlay Neil J., Breig Benjamin, Cherpak Vladyslav, Stakhira Pavlo, Tuttle Tell, Volyniuk Dmytro, Grazulevicius Juozas V., Nastishin Yuriy A., Lavrentovich Oleg D., Skabara Peter J.ACS Applied Materials and Interfaces Vol 9, pp. 4750-4757, (2017)http://dx.doi.org/10.1021/acsami.6b13689 An ambipolar BODIPY derivative for a white exciplex OLED and cholesteric liquid crystal laser towards multi-functional devicesChapran Marian, Angioni Enrico, Findlay Neil John, Breig Benjamin, Cherpak Vladyslav, Stakhira Pavlo, Tuttle Tell, Volyniuk Dmytro, Grazulevicius Juozas Vidas, Nastishin Yuriy A., Lavrentovich Oleg D., Skabara Peter JohnACS Applied Materials and Interfaces Vol 9, pp. 4750-4757, (2017)http://dx.doi.org/10.1021/acsami.6b13689 Effect of solvent on radical cyclisation pathways : SRN1 vs. aryl-aryl bond forming mechanismsEmery Katie J., Murphy John A., Tuttle TellOrganic and biomolecular chemistry, (2016) C-C bond-forming reactions of ground-state aryl halides under reductive activationEmery Katie J., Tuttle Tell, Kennedy Alan R., Murphy John A.Tetrahedron Vol 72, pp. 7875-7887, (2016)http://dx.doi.org/10.1016/j.tet.2016.05.083 Elucidation of the bonding of a near infrared dye to hollow gold nanospheres : a chalcogen tripodKearns Hayleigh, Sengupta S, Ramos Sasselli Ivan, Bromley L, Faulds Karen, Tuttle Christopher, Bedics Matthew A., Detty Michael R., Verlarde Luis, Graham Duncan, Smith W. EwenChemical Science Vol 7, pp. 5160-5170, (2016)http://dx.doi.org/10.1039/C6SC00068A KOtBu : a privileged reagent for electron transfer reactions?Barham Joshua P., Coulthard Graeme, Emery Katie J., Doni Eswararao, Cumine Florimond, Nocera Giuseppe, John Matthew P., Berlouis Leonard E. A., McGuire Thomas, Tuttle Tell, Murphy John A.Journal of American Chemical Society Vol 138, pp. 7402-7410, (2016)http://dx.doi.org/10.1021/jacs.6b03282