Skip to main content

Dr Reinhard Maurer


Dr Reinhard Maurer

Assistant Professor
in Computational Chemistry

Link To Group Site


Department of Chemistry
University of Warwick
Gibbet Hill
Coventry, CV4 7AL
United Kingdom

G Block, Office 1

Phone: +44 (024) 765 23228


Research Summary

My research focuses on the theory and simulation of molecular reactions on surfaces and in materials. I study the structure, composition, and reactivity of molecules interacting with solid surfaces. Using quantum mechanical simulation methods, such as Density-Functional Theory, my goal is to find a detailed understanding of the explicit molecular-level dynamics of molecular reactions as they appear in catalysis, photochemistry and nanotechnology. My method development efforts target the efficient simulation of nonadiabatic and quantum effects in large surface-adsorbate systems, complex surface nanostructures, and gas-surface dynamics.

For an up-to-date publication list, see my Google Scholar profile.

Selected Publications

RJ Maurer, B Jiang, H Guo, and JC Tully, "Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)", Phys. Rev. Lett. 118, 256001 (2017)

K Diller, RJ Maurer, M Müller, and K Reuter, "Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization", J. Chem. Phys. 146, 214701 (2017)

M Askerka, RJ Maurer, VS Batista, and JC Tully," Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces", Phys. Rev. Lett. 116, 217601 (2016)

K Krautgasser, C Panosetti, D Palagin, K Reuter, and RJ Maurer, "Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates", J. Chem. Phys. 145, 084117 (2016)

M Stöhr, GS Michelitsch, JC Tully, K Reuter, and RJ Maurer, "Communication: Charge-population based dispersion interactions for molecules and materials", J. Chem. Phys. 144, 151101 (2016)

RJ Maurer, W Liu, I Poltavsky, T Stecher, H Oberhofer, K Reuter, and A Tkatchenko, "Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag (111)", Phys. Rev. Lett. 116, 146101 (2016)

C Panosetti, K Krautgasser, D Palagin, K Reuter, RJ Maurer, "Global Materials Structure Search with Chemically Motivated Coordinates", Nano Lett. 15, 8044-8048 (2015)

G Mercurio, RJ Maurer, W Liu, S Hagen, F Leyssner, P Tegeder, J Meyer, ATkatchenko, S Soubatch, K Reuter, and FS Tautz, "Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag (111)" Physical Review B 88, 035421 (2013)

RJ Maurer, K Reuter, "Bistability Loss as a Key Feature in Azobenzene (Non‐) Switching on Metal Surfaces", Angew, Chem. Int. Ed. 51, 12009-12011 (2012)