Theory of Chirality Induced Spin Selectivity in Two Terminal Transport

In this thesis we perform a theoretical study on the Chirality Induced Spin Selectivity effect in the context of two-terminal measurements for realistic parameters. In twoterminal measurements on chiral molecules one of the leads is magnetized and the current is measured for opposite magnetizations. In experiment it is found that the currents...

Conformational and Spin Effects in Single-Molecule Electronic Transport

This dissertation presents the experimental work on singlemolecule charge transport, particularly on the aspects of spin and orbital conformational effects in singlemolecule junctions. In this dissertation, we employ and develop various singlemolecule techniques, the mechanically controlled break junction (MCBJ), thermoelectric electromigrated...

Modeling Molecular Junctions: Weak and Strong Coupling Regimes

Electron transport through single molecule connected to the electrodes is an interesting problem from a fundamental point of view, and because of possible applications. From the theoretical point of view, the hope is that understanding the transport phenomena in such systems enables us to explain measurements and develop devices with new...

On Conductance and Interface Effects in Molecular Devices

In this dissertation we discuss ab initio studies of quantum transport through single-molecule devices, using a combination of techniques from quantum chemistry and many-body physics. The molecular transport calculations discussed here are based on the "DFT+NEGF" approach to molecular transport. We first outline the density functional theory ...