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Semiconductors in Membranes
| Thesis title in Czech: | Semiconductors in Membranes |
|---|---|
| Thesis title in English: | Semiconductors in Membranes |
| Key words: | molekulární dynamika, počítání elektronové struktury, kvantová mechanika, spektroskopie, Napěťově citlivé barvy |
| English key words: | molecular dynamics, electronic structure calculations, quantum mechanics, spectroscopy, voltage-sensitive dyes |
| Academic year of topic announcement: | 2023/2024 |
| Thesis type: | dissertation |
| Thesis language: | |
| Department: | Mathematical Institute of Charles University (32-MUUK) |
| Supervisor: | Christoph Allolio, Ph.D. |
| Author: |
| Guidelines |
| Quantum dots and other e.g. magnetic nanoparticles are currently being widely introduced as new tools for bioimaging and therapeutic
applications. At the same time, the atomistic details influencing their spectroscopy in solution are not well understood. This is all the more true for their membrane bound states. The aim of this thesis is to explore spectroscopic properties of solvated and ligand functionalized nanoparticles interacting with membranes. The goal of this research is to improve the spectroscopic sensitivity and chemical selectivity of the particles in their membrane bound state, by adding ligands or chemical modifications. Possible applications of semiconductors in membranes include voltage sensitive dyes(1,2) and photocatalysts(3). The main theoretical method used in this investigation will be molecular dynamics. Simulations will be used in an explorative manner, as a testbed for new mechanistic ideas and materials. Simulation results will be interpreted through the continuum theory, for example through local permittivity (4). Electronic structure calculations, including ab initio MD simulations and virtual spectroscopy will also be performed using mainly (TD-)DFT and benchmark GW calculations in conjuction with simpler models(1). Experimental methods used in the investigation will be provided by collaboration partners at VSCHT. |
| References |
| (1) Park, K.; Weiss, S. Biophys. J. 2017, 112, 703.
(2) Harris, R. D.; Bettis Homan, S.; Kodaimati, M.; He, C.; Nepomnyashchii, A. B.; Swenson, N. K.; Lian, S.; Calzada, R.; Weiss, E. A. Chem. Rev. 2016, 116, 12865. (3) Park, K.; Kuo, Y.; Shvadchak, V.; Ingargiola, A.; Dai, X.; Hsiung, L.; Kim, W.; Zhou, Z. H.; Zou, P.; Levine, A. J.; Li, J.; Weiss, S. Science Adv. 2018, 4, e1601453. (4) Schlaich, A.; Knapp, E. W.; Netz, R. R. Phys. Rev. Lett. 2016, 117, 048001. |
| Preliminary scope of work |
| Contact the PI: allolio at karlin.mff.cuni.cz for further information. This thesis can also be shifted to the physics or natural science depts. |
| Preliminary scope of work in English |
| Contact the PI: allolio at karlin.mff.cuni.cz for further information. This thesis can also be shifted to the physics or natural science depts. |