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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)