Prof Reinhard Maurer

Honorary Professor of Computational Chemistry

R.Maurer@warwick.ac.uk

91福利 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.

I am also Professor of Computational Materials Discovery at the .

Groups at 91福利

Affiliations

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

Biography

2026 - present, Honorary Professor of Computational Chemistry, Department of Chemistry, 91福利, UK
2026 - present, Alexander von Humboldt Professor of Theoretical Chemistry, University of G枚ttingen, Germany
2025 - present, Professor of Computational Materials Discovery, University of Vienna, Austria
2022 - 2026, Professor, Department of Chemistry and Department of Physics, 91福利, UK
2020 - 2022, Associate Professor, Department of Chemistry, 91福利, UK
2017 - 2020, Assistant Professor, Department of Chemistry, 91福利, UK
2014 - 2017, Postdoctoral Associate, Department of Chemistry, Yale University, USA
2010 - 2014 Doctoral Candidate, Department Chemie, Technische Universit盲t M眉nchen, 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

Research interests 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 M眉ller, 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 St枚hr, 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鈥�) Switching on Metal Surfaces", Angew, Chem. Int. Ed. 51, 12009-12011 (2012)

Teaching and supervision

Module	Subject	Term
PX919 - Quantum Chemistry	Optional Quantum Chemistry module within HetSys CDT	Term 2