Markus Reiher

ETH Zurich — Switzerland

Physics and Astronomy · Physical Sciences

81h-index29.1kcitations662works2.52yr avg
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Research Topics

Advanced Chemical Physics Studies(166), Spectroscopy and Quantum Chemical Studies(105), X-ray Diffraction in Crystallography(103), Crystallization and Solubility Studies(101), Machine Learning in Materials Science(91)

Publications662 total

Trotter Error and Orbital Transformations in Quantum Phase Estimation
ArXiv.org·2026Open Access
Trotter Error and Orbital Transformations in Quantum Phase Estimation
arXiv (Cornell University)·2026Open Access
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence
Journal of the American Chemical Society·2026
Neural Quantum States Based on Selected Configurations
ArXiv.org·2026Open Access
Neural Quantum States Based on Selected Configurations
arXiv (Cornell University)·2026Open Access
<i>n</i> -Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics
Journal of Chemical Theory and Computation·2026Open Access
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
The Journal of Physical Chemistry A·2026Open Access
Disentangling First and Second Sphere Effects in Iron–Sulfur Cubanes
JACS Au·2025Open Access
Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water
Environmental Science & Technology·2025
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits
Journal of Chemical Theory and Computation·2025· 3 cited
N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics
arXiv (Cornell University)·2025Open Access
Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Disentangling first and second sphere effects in iron-sulfur cubanes
2025
Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies
Journal of Chemical Theory and Computation·2025· 7 citedOpen Access
QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
The Journal of Physical Chemistry A·2025· 2 citedOpen Access
Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
Disentangling first and second sphere effects in iron-sulfur cubanes
2025· 1 citedOpen Access
Disentangling first and second sphere effects in iron-sulfur cubanes
2025Open Access
phase2: Full-State Vector Simulation of Quantum Time Evolution at Scale
2025· 1 citedOpen Access
How to use quantum computers for biomolecular free energies
arXiv (Cornell University)·2025· 2 citedOpen Access
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Frequent Co-authors

Francesco Aquilante(5), Valera Veryazov(5), Roland Lindh(5), Bernd A. Heß(5), Christopher J. Stein(5), Alexander Wolf(5), Luca De Vico(4), Nicolas Ferré(4), Per‐Åke Malmqvist(4), Jochen Autschbach(4), Liviu F. Chibotaru(4), Mickaël G. Delcey(4), Ignacio Fdez. Galván(4), Massimo Olivucci(4), Igor Schapiro(4), Liviu Ungur(4), Stefan Knecht(4), Alberto Baiardi(4), Konrad H. Marti(4), Thomas Bondo Pedersen(3)