M. Reiher

Most-cited papers

OpenMolcas: From source code to insight.
Ignacio Fdez Galván, M. Vacher, A. Alavi, C. Angeli +59 more
2019Journal of Chemical Theory and Computation878 citations Open access
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Modern quantum chemistry with [Open]Molcas.
F. Aquilante, J. Autschbach, Alberto Baiardi, S. Battaglia +35 more
2020Journal of Chemical Physics387 citations Open access
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, A. Alavi, F. Aleotti +104 more
2023Journal of Chemical Theory and Computation351 citations Open access
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The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges.
Alberto Baiardi, M. Reiher
2019Journal of Chemical Physics277 citations Open access
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Quantum computing enhanced computational catalysis
Vera von Burg, G. Low, Thomas Häner, Damian S. Steiger +3 more
2020Physical Review Research272 citations Open access
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Exploration of Reaction Pathways and Chemical Transformation Networks.
G. Simm, A. Vaucher, M. Reiher
2018Journal of Physical Chemistry A200 citations Open access
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The Exploration of Chemical Reaction Networks.
Jan P. Unsleber, M. Reiher
2019Annual review of physical chemistry (Print)155 citations Open access
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The Matter Simulation (R)evolution
Alán Aspuru-Guzik, R. Lindh, M. Reiher
2018ACS Central Science136 citations Open access
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autoCAS: A Program for Fully Automated Multiconfigurational Calculations
Christopher J. Stein, M. Reiher
2019Journal of Computational Chemistry110 citations Open access
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Large-Scale Quantum Dynamics with Matrix Product States.
Alberto Baiardi, M. Reiher
2019Journal of Chemical Theory and Computation95 citations Open access
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Capture and characterization of a reactive haem–carbenoid complex in an artificial metalloenzyme
Takahiro Hayashi, M. Tinzl, T. Mori, U. Krengel +6 more
2018Nature Catalysis92 citations
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Prospects of quantum computing for molecular sciences
Hongbin Liu, G. Low, Damian S. Steiger, Thomas Häner +2 more
2021Materials Theory83 citations Open access
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Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes.
G. Simm, M. Reiher
2018Journal of Chemical Theory and Computation81 citations Open access
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Quantum Computing for Molecular Biology **
Alberto Baiardi, M. Christandl, M. Reiher
2022ChemBioChem78 citations Open access
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Hardware efficient quantum algorithms for vibrational structure calculations
Pauline J. Ollitrault, Alberto Baiardi, M. Reiher, I. Tavernelli
2020Chemical Science78 citations Open access
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Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks
Jan P. Unsleber, Stephanie A Grimmel, M. Reiher
2022Journal of Chemical Theory and Computation76 citations Open access
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Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
Silvia Amabilino, L. A. Bratholm, Simon J. Bennie, A. Vaucher +2 more
2019Journal of Physical Chemistry A76 citations Open access
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Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation
T. Duhamel, Christopher J. Stein, Claudio Martínez, M. Reiher +1 more
201873 citations Open access
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Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules
Jan-Grimo Sobez, M. Reiher
2020Journal of Chemical Information and Modeling63 citations Open access
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Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling
G. Simm, Paul L. Türtscher, M. Reiher
2019Journal of Computational Chemistry62 citations Open access
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Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation
Tamara Husch, A. Vaucher, M. Reiher
2018International Journal of Quantum Chemistry62 citations Open access
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
Miguel Steiner, M. Reiher
2021Topics in catalysis59 citations Open access
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Universal QM/MM approaches for general nanoscale applications
Katja-Sophia Csizi, M. Reiher
2022WIREs Computational Molecular Science53 citations Open access
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Gaussian Process-Based Refinement of Dispersion Corrections.
J. Proppe, Stefan Gugler, M. Reiher
2019Journal of Chemical Theory and Computation51 citations Open access
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Mechanism Deduction from Noisy Chemical Reaction Networks.
J. Proppe, M. Reiher
2018Journal of Chemical Theory and Computation48 citations Open access
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Lifelong Machine Learning Potentials
Marco Eckhoff, M. Reiher
2023Journal of Chemical Theory and Computation46 citations Open access
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Minimum Energy Paths and Transition States by Curve Optimization.
A. Vaucher, M. Reiher
2018Journal of Chemical Theory and Computation45 citations Open access
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Expansive Quantum Mechanical Exploration of Chemical Reaction Paths.
Alberto Baiardi, Stephanie A Grimmel, Miguel Steiner, Paul L. Türtscher +3 more
2021Accounts of Chemical Research43 citations Open access
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Optimization of highly excited matrix product states with an application to vibrational spectroscopy.
Alberto Baiardi, Christopher J. Stein, V. Barone, M. Reiher
2018Journal of Chemical Physics42 citations Open access
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The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms.
Stephanie A Grimmel, M. Reiher
2019Faraday discussions40 citations Open access
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Transcorrelated density matrix renormalization group.
Alberto Baiardi, M. Reiher
2020Journal of Chemical Physics39 citations Open access
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Pathfinder—Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach
Paul L. Türtscher, M. Reiher
2022Journal of Chemical Information and Modeling38 citations Open access
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Excited-State DMRG Made Simple with FEAST.
Alberto Baiardi, Anna Kelemen, M. Reiher
2021Journal of Chemical Theory and Computation33 citations Open access
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Nuclear-electronic all-particle density matrix renormalization group.
Andrea Muolo, Alberto Baiardi, R. Feldmann, M. Reiher
2020Journal of Chemical Physics33 citations Open access
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Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators.
Alberto Baiardi, M. Lesiuk, M. Reiher
2022Journal of Chemical Theory and Computation32 citations Open access
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Corresponding Active Orbital Spaces along Chemical Reaction Paths
Moritz Bensberg, M. Reiher
2022Journal of Physical Chemistry Letters31 citations Open access
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Automated Construction of Quantum-Classical Hybrid Models.
C. Brunken, M. Reiher
2021Journal of Chemical Theory and Computation30 citations Open access
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Self-Parametrizing System-Focused Atomistic Models.
C. Brunken, M. Reiher
2019Journal of Chemical Theory and Computation30 citations Open access
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Tailored coupled cluster theory in varying correlation regimes.
Maximilian Mörchen, Leon Freitag, M. Reiher
2020Journal of Chemical Physics29 citations Open access
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A human-machine interface for automatic exploration of chemical reaction networks
Miguel Steiner, M. Reiher
2023Nature Communications27 citations Open access
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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.
Jan P. Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth +9 more
2022Journal of Chemical Physics27 citations Open access
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Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies
M. Reiher
2021Israel Journal of Chemistry27 citations Open access
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Statistical Analysis of Semiclassical Dispersion Corrections.
Thomas Weymuth, J. Proppe, M. Reiher
2018Journal of Chemical Theory and Computation27 citations Open access
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Roadmap on methods and software for electronic structure based simulations in chemistry and materials
V. Blum, Ryoji Asahi, J. Autschbach, Christoph Bannwarth +47 more
2024Electronic Structure25 citations Open access
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Quantum Proton Effects from Density Matrix Renormalization Group Calculations.
R. Feldmann, Andrea Muolo, Alberto Baiardi, M. Reiher
2021Journal of Chemical Theory and Computation25 citations Open access
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Solvation Free Energies in Subsystem Density Functional Theory.
Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber, M. Reiher +1 more
2021Journal of Chemical Theory and Computation24 citations Open access
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Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity.
Chengshuo Shen, M. Srebro‐Hooper, Thomas Weymuth, Florian Krausbeck +7 more
2018Chemistry22 citations Open access
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Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations
N. Glaser, Alberto Baiardi, M. Reiher
2023Journal of Chemical Theory and Computation20 citations Open access
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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow.
Francesco Bosia, Peikun Zheng, A. Vaucher, Thomas Weymuth +2 more
2022Journal of Chemical Physics20 citations Open access
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Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation.
Tamara Husch, M. Reiher
2018Journal of Chemical Theory and Computation20 citations Open access
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