Personal profile
Research interests
I have a wide range of research interests that include computer-aided molecular design, molecular simulation, quantum mechanical modeling of reaction mechanisms, and process modeling. These interests apply to fields such as carbon capture, pharmaceutical synthesis and manufacture, and understanding biological membranes.
Key Research Words/Phrases
computer-aided molecular design, molecular simulation, reaction mechanism, process modelling, quantum mechanical modelling, carbon capture, biological membrane
Biography
- PhD in Chemical Engineering (Imperial College London, 2023)
- MRes in Molecular Science & Engineering (Imperial College London, 2019)
- Study abroad student in Chemistry (Queen's University Belfast, 2018)
- BEng in Applied Chemistry (East China University of Science and Technology, 2018)
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Collaborations and top research areas from the last five years
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New Coarse-Grained Models for Stratum Corneum Ceramides Reveal Headgroup-Dependent Structural Organization
Frame, C. O., Shamaprasad, P., Deshpande, S., Quach, C. D., Gui, L., Iacovella, C. R., Bunge, A. L. & McCabe, C., 27 Nov 2025, In: Journal of Physical Chemistry B. 129, 47, p. 12167-12178 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Link opens in a new tab Citations (Scopus)1 Downloads (Pure) -
On the choice of acceleration amplitude for predicting shear viscosity using the periodic perturbation method
Gui, L., Tsochantaris, E., Nehil-Puleo, K., Cummings, P. T. & McCabe, C., 14 Oct 2025, In: The Journal of Chemical Physics. 163, 14, 144118.Research output: Contribution to journal › Article › peer-review
Open AccessFile21 Downloads (Pure) -
Discrete and mixed-variable experimental design with surrogate-based approach
Zhu, M., Mroz, A., Gui, L., Jelfs, K. E., Bemporad, A., del Río Chanona, E. A. & Lee, Y. S., 1 Dec 2024, In: Digital Discovery. 3, 12, p. 2589-2606 18 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Link opens in a new tab Citations (Scopus)71 Downloads (Pure) -
On the design of optimal computer experiments to model solvent effects on reaction kinetics
Gui, L., Armstrong, A., Galindo, A., Sayyed, F. B., Kolis, S. P. & Adjiman, C. S., 1 Dec 2024, In: Molecular Systems Design and Engineering. 9, 12, p. 1254-1274 21 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Link opens in a new tab Citations (Scopus)18 Downloads (Pure) -
Integrating model-based design of experiments and computer-aided solvent design
Gui, L., Yu, Y., Oliyide, T. O., Siougkrou, E., Armstrong, A., Galindo, A., Sayyed, F. B., Kolis, S. P. & Adjiman, C. S., Sept 2023, In: Computers and Chemical Engineering. 177, 108345.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Link opens in a new tab Citations (Scopus)139 Downloads (Pure)