Browse by Author or creator

Article

Barrera, Maria Cecilia and Cree, Jordan and Gomes, José R. B. and Jorge, Miguel (2023) Polarization-consistent force field for ketones. Journal of Molecular Liquids, 383. 122070. ISSN 0167-7322

Jorge, Miguel and Barrera, Maria Cecilia and Milne, Andrew W. and Ringrose, Chris and Cole, Daniel J. (2023) What is the optimal dipole moment for non-polarizable models of liquids? Journal of Chemical Theory and Computation, 19 (6). pp. 1790-1804. ISSN 1549-9618

Jorge, Miguel and Gomes, José R.B. and Barrera, Maria Cecilia (2022) The dipole moment of alcohols in the liquid phase and in solution. Journal of Molecular Liquids, 356. 119033. ISSN 0167-7322

Jorge, Miguel and Milne, Andrew W. and Barrera, Maria Cecilia and Gomes, José R. B. (2021) New force-field for organosilicon molecules in the liquid phase. ACS Physical Chemistry Au, 1 (1). pp. 54-69. ISSN 2694-2445

Barrera, Maria Cecilia and Jorge, Miguel (2020) A polarization-consistent model for alcohols to predict solvation free energies. Journal of Chemical Information and Modeling, 60 (3). pp. 1352-1367. ISSN 1549-9596

Conference or Workshop Item

Josifovic, Aleksander and Barrera, Maria and Brown, Cameron and Johnston, Blair and Robertson, John and Florence, Alastair (2022) In-line process reactor test bed & sensor development. In: CMAC Annual Open Day 2022, 2022-05-16 - 2022-05-18.

Barrera, Maria Cecilia and Josifovic, Aleksander and Robertson, John and Johnston, Blair and Brown, Cameron and Florence, Alastair (2022) Using machine learning to predict residence time distributions in Coiled Flow Inverter (CFI) reactors. In: CMAC Annual Open Day 2022, 2022-05-16 - 2022-05-18.