My research focuses mainly on the theory of single molecule charge trasport, mainly using nonequilibrium Green's function theory. In my group, we have implemented a NEGF module in the quantum chemistry software packages of SCM. This was mainly the work of Chris Verzijl (for the fully self-consistent implementation in BAND) and Jos Seldenthuis (in ADF, post-SCF). https://www.scm.com/doc/BAND/Input/NEGF.html
We have also worked on interaction with vibrational modes (Jos Seldenthuis) and on including Coulomb effects (Fatemeh Mirjani, Jos Seldenthuis and Jose Celis Gil) on top of density functional theory (DFT).
- POOT, Menno, et al., Temperature dependence of three-terminal molecular junctions with sulfur end-functionalized tercyclohexylidenes, Nano Letter, 2006, 6.5: 1031-1035.
- THIJSSEN, Joseph M.; VAN DER ZANT, Herre SJ., Charge transport and single-electron effects in nanoscale systems, Physica Status Solidi (b), 2008, 245.8: 1455-1470.
- SELDENTHUIS, Johannes S., et al, Vibrational excitations in weakly coupled single-molecule junctions: a computational analysis. ACS Nano, 2008, 2.7:1445-1451.
- SELDENTHUIS, Johannes S., et al. An all-electric single-molecule motor. ACS Nano, 2010, 4.11: 6681-6686.
- MIRJANI, Fatemeh; THIJSSEN, Joseph M. Density functional theory based many-body analysis of electron transport through molecules. Physical Review B, 2011, 83.3: 035415.
- MIRJANI, Fatemeh; THIJSSEN, Joseph M.; VAN DER MOLEN, Sense Jan. Advantages and limitations of transition voltage spectroscopy: a theoretical analysis. Physical Review B, 2011, 84.11: 115402.
- MIRJANI, Fatemeh; THIJSSEN, Joseph M.; RATNER, Mark A. Probing charge states in molecular junctions using Raman spectroscopy. The Journal of Physical Chemistry C, 2012, 116.43: 23120-23129.
- MIRJANI, Fatemeh, et al. Charge transport across insulating self-assembled monolayers: Non-equilibrium approaches and modeling to relate current and molecular structure. ACS Nano, 2014, 8.12: 12428-12436.
- VERZIJL, C. J. O.; THIJSSEN, J. M. DFT-based molecular transport implementation in ADF/BAND.The Journal of Physical Chemistry C, 2012, 116.46: 24393-24412.
- VERZIJL, C. J. O.; SELDENTHUIS, J. S.; THIJSSEN, J. M. Applicability of the wide-band limit in DFT-basedmolecular transport calculations. The Journal of Chemical Physics, 2013, 138.9: 094102.
- PERRIN, Mickael L., et al. Large tunable image-charge effects in single-molecule junctions.Nature Nanotechnology, 2013, 8.4: 282.
- PERRIN, Mickael L., et al. Large negative differential conductance in single-molecule break junctions.Nature nanotechnology, 2014, 9.10: 830.
- PERRIN, Mickael L., et al. A gate-tunable single-molecule diode.Nanoscale, 2016, 8.16: 8919-8923.
- CELIS GIL, J. A.; THIJSSEN, J. M. Transport gap renormalization at a metal-molecule interface using DFT-NEGFand spin unrestricted calculations. The Journal of Chemical Physics, 2017, 147.8: 084102.
- JACOBSE, Peter H., et al. Electronic components embedded in a single graphene nanoribbon.Nature Communications, 2017, 8.1: 119.
- ATESCI, Huseyin, et al. Humidity-controlled rectification switching in ruthenium-complex molecular junctions.Nature Nanotechnology, 2018, 13.2: 117.