My work sits at the nexus of two major trends of contemporary materials- and nano-science:
The first is the exploitation of the lower cost, greater abundance, greater tailorability and versatility of components based on organic molecules over traditional solid state materials in microtechnology.
The second is the use of the laws of quantum mechanics and powerful computers to predict highly accurate, atomically resolved properties of nano-systems. Such computational modeling from first-principles theory is exponentially developing into an essential, extremely cost-efficient tool for academic and industrial nanotechnological research alike.
Previously, I have modeled solid surfaces functionalized with single-molecule electrooptical motors, and worked on chemically tuning the electronic motion in novel solar cells based on organic molecules and quantum-dots. My methodological experience covers electronic structure theory in various forms from the solid state to quantum chemical methods.
Currently, I lead the Organic Spintronics Team. We work on developing molecular materials and components for spintronics from atomistic theoretical models, using the full gamut of modern first-principles and multi-scale modeling methods.
- "Tuning the effective spin-orbit coupling in molecular semiconductors.". S. Schott, E. R. McNellis, C. B. Nielsen, H.-Y. Chen, S. Watanabe, H. Tanaka, I. McCulloch, K. Takimiya, J. Sinova, H. Sirringhaus (Nature Communications, 8, 15200 (2017))
- "Tuning electron transfer rates through molecular bridges in quantum dot sensitized oxides.". H. Wang, E. R. McNellis, S. Kinge, M. Bonn, and E. Cánovas (Nano Letters, 13, 5311–5 (2013))
- "Structure and energetics of azobenzene on Ag(111): benchmarking semiempirical dispersion correction approaches.". G. Mercurio, E. R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, ..., and K. Reuter (Physical Review Letters, 104, 36102 (2010))
- "Bulky spacer groups - A valid strategy to control the coupling of functional molecules to surfaces?". E. R. McNellis, G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, ..., and F. S. Tautz (Chemical Physics Letters, 499, 247–9 (2010))
- "Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions.". E. R. McNellis, J. Meyer, and K. Reuter (Physical Review B, 80, 205410–14 (2009))
Awards & Fellowships
- Postdoctoral Fellowship at FOM AMOLF (Amsterdam, NL) / Max-Planck Institute for Polymer Research (Mainz, DE) (Feb 2012 – Oct 2014)
- Full Scholarship at International Max-Planck Research School (Berlin, DE) (Jan 2006 – May 2008)
- Full Scholarship at Institute for Pure and Applied Mathematics, UCLA (Los Angeles, USA) (Sep 2005 – Nov 2005)