This thesis presents the results of quantum-mechanical first principles calculations
of optical, electronic and mechanical properties of organic molecules and solids, which have
diverse potential applications such as photovoltaics, flexible electronics, and mechanical
catalysts with applications in force sensors and self-healing materials.
The electronic and optoelectronic properties of organic thin...
Time-dependent electronic transport is increasingly important to the state-of-the-art device design and fabrication. The development of nanoscale sensing, the harnessing and control of structural fluctuations, and the advancement of next-generation materials all require a treatment of quantum dynamics beyond the level of traditional methods and a more nuanced approach to...
Cell signaling under external stimulation is a critical mechanism that governs many biological processes such as cell proliferation, cell migration, and cell apoptosis, etc. For multicellular organisms, the ability to synchronize heterogeneous individual cellular responses through intercellular communication is crucial to maintain normal functionality. However, even though the biological pathways...