Reinhard J. Maurer

University of Warwick — United Kingdom

Materials Science · Physical Sciences

32h-index4.7kcitations211works3.52yr avg
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Research Topics

Machine Learning in Materials Science(58), Advanced Chemical Physics Studies(57), Molecular Junctions and Nanostructures(48), Surface Chemistry and Catalysis(26), Spectroscopy and Quantum Chemical Studies(25)

Publications211 total

Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2025Open Access
Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators
The Journal of Chemical Physics·2025Open Access
Vibrational Energy Dissipation in Noncontact Single-Molecule Junctions Governed by Local Geometry and Electronic Structure
JACS Au·2025Open Access
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2025Open Access
Comprehensive Structure Exploration and Thermodynamics of Heteroatom Doped Graphene Superstructures
arXiv (Cornell University)·2025Open Access
Author response for "<b>One-step synthesis of graphene containing topological defects</b>"
2025
Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing
arXiv (Cornell University)·2025Open Access
A Haldane-Anderson Hamiltonian Model for Hyperthermal Hydrogen Scattering from a Semiconductor Surface
arXiv (Cornell University)·2025Open Access
Capturing non-equilibrium electron dynamics in metals accurately and efficiently
Journal of Applied Physics·2025· 3 citedOpen Access
Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning
npj Computational Materials·2025· 21 citedOpen Access
Machine learning and data-driven methods in computational surface and interface science
npj Computational Materials·2025· 10 citedOpen Access
Structural Bias in Three-Dimensional Autoregressive Generative Machine Learning of Organic Molecules
Journal of Chemical Information and Modeling·2025Open Access
DSKO: dancing through DFTB parameterization
2025Open Access
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
ACS electrochemistry.·2025· 10 citedOpen Access
Structural bias in three-dimensional autoregressive generative machine learning of organic molecules
arXiv (Cornell University)·2025Open Access
Generative design of functional organic molecules for terahertz radiation detection
arXiv (Cornell University)·2025Open Access
Capturing non-equilibrium electron dynamics in metals accurately and efficiently
arXiv (Cornell University)·2025Open Access
Vibrational Excitation in Gas-Surface Collisions of CO with Au(111): A First-Principles Nonadiabatic Dynamics Study
The Journal of Physical Chemistry C·2025· 2 cited
Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
arXiv (Cornell University)·2025Open Access
Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
Journal of Chemical Theory and Computation·2025· 10 citedOpen Access
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Frequent Co-authors

Karsten Reuter(13), Alexandre Tkatchenko(7), Benedikt P. Klein(6), Julia Westermayr(5), S.J. Hall(5), John C. Tully(4), Bin Jiang(4), Ralf Tonner(4), J. Michael Gottfried(4), R. L. Watson(4), Wei Liu(3), Oliver T. Hofmann(3), Víctor S. Batista(3), Hua Guo(3), Georg S. Michelitsch(3), Yaolong Zhang(3), Shayantan Chaudhuri(3), Lukas Ruppenthal(3), Wojciech G. Stark(3), Martin Schmid(3)