66 citations · 116 across the 3 of their papers we have counts for
3 papers
DFT-based many-body analysis of electron transport through molecules
Fatemeh Mirjani, Joseph M. Thijssen
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling…
Vibrational Excitations in Weakly Coupled Single-Molecule Junctions: A Computational Analysis
Johannes S. Seldenthuis, Herre S. J. van der Zant, Mark A. Ratner +1
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been obse…
Electroluminescence spectra in weakly coupled single-molecule junctions
Johannes S. Seldenthuis, Herre S. J. van der Zant, Mark A. Ratner +1
We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by s…