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Dr Reinhard Maurer

Professor in Computational Chemistry

Reini 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. Our goal is to find a detailed understanding of the explicit molecular-level dynamics of molecular reactions as they appear in catalysis, photochemistry, and nanotechnology. Members of my research group develop and use electronic structure theory, quantum chemistry, molecular dynamics, and machine learning methods to achieve this.

r dot maurer at warwick dot ac dot uk

02476 5 23228

Office G2.03

Maurer Group

Groups at Warwick


  • Member of the Royal Society of Chemistry
  • Member of the German Physical Society
  • Elected Member of the RSC Faraday Division Council


  • 2022 - present, Professor, Department of Chemistry, University of Warwick, UK
  • 2020 - 2022, Associate Professor, Department of Chemistry, University of Warwick, UK
  • 2017 - 2020, Assistant Professor, Department of Chemistry, University of Warwick, UK
  • 2014 - 2017, Postdoctoral Associate, Department of Chemistry, Yale University, USA
  • 2010 - 2014 Doctoral Candidate, Department Chemie, Technische Universität München, Germany
  • 2005 - 2010, Undergraduate Study of Chemistry (Diplom), University of Graz, Austria

We are working on a number of different research projects. A few examples of ongoing funded projects include:

  • "Deep learning enabled simulation of plasmonic photocatalysis, ERC Starting Grant (UKRI Guarantee Funding)
  • "Computational prediction of hot-electron chemistry: Towards electronic control of catalysis", UKRI Future Leaders Fellowship
  • "Tunneling or electronic friction: what controls hydrogen chemistry on metals?", The Leverhulme Trust Research Project Grant
  • "Rational Design of Molecular Switches at Surfaces", Diamond Light Source PhD studentship

For a full list of external funding see:

Computational Surface Chemistry - Funding

Topics of Interest

photo/electrocatalysis; hybrid organic/inorganic materials; surface spectroscopy; materials discovery; stochastic dynamics; and machine learning

For more details see:

Computational Surface Chemistry Group - Research

In the academic year 2022/23, I teach

Module Subject Term
CH274 - Electrons in Molecules & Solids Theory of Chemical Bonding in Molecules and Solids Term 2
CH919 - Quantum Chemistry Introduction and Practical Workshops in Quantum Chemistry methods including Correlated Wavefunction Methods Term 2

For more details on the research group, see

Computational Surface Chemistry Staff Pages

Publication Highlights include:

KT Schuett, M Gastegger, A Tkatchenko, KR Mueller, RJ Maurer, "Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions", Nature Commun. 10, 5024 (2020)

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)

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)

For a full list of publications see:

Computational Surface Chemistry Group - Publications