Prof Reinhard Maurer

Professor of Computational Surface Chemistry and Interface Physics

R.Maurer@warwick.ac.uk
+44 (0)2476 5 23228
Computational Surface Chemistry GroupLink opens in a new window

About Me

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.

Groups at Warwick

Computational Surface Chemistry (Maurer) Group
Measurement & Modelling Cluster
Theoretical Physics Group
Core Team for HetSys CDT

Responsibilities

Director of Graduate Studies

Affiliations

Member of the Royal Society of Chemistry
Member of the German Physical Society
Elected Member of the RSC Faraday Community Board

Biography

2022 - present, Professor, Department of Chemistry and Department of Physics, 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

Current projects

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

Publications

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

Teaching and supervision

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
PX918 - Quantum Chemistry	Optional Quantum Chemistry module within HetSys CDT	Term 2

For more details on the research group, see

Computational Surface Chemistry Staff Pages