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M

Marco Eckhoff

eth zurich

10H-index
25Paper Count
398Citation Count
Published Papers 15
Publication Date
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How to Use Quantum Computers for Biomolecular Free Energies
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-19
err0
errOAAI
errJakob Günther; Thomas Weymuth; Moritz Bensberg; Freek Witteveen; Matthew S. Teynor; F. Emil Thomasen; Valentina Sora; William Bro-Jørgensen; Raphael T. Husistein; Mihael Erakovic; Marek Miller; Leah Weisburn; Minsik Cho; Marco Eckhoff; Aram W. Harrow; Anders Krogh; Troy Van Voorhis; Kresten Lindorff-Larsen; Gemma Solomon; Markus Reiher; Matthias Christandl
errShare
errSave
Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
errJournal of Chemical Theory and Computation
IF5.5
err2025-09-22
err0
PREAI
errMarco Eckhoff; Markus Reiher
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errSave
Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-29
err0
errOAAI
errMoritz Bensberg; Marco Eckhoff; Raphael T. Husistein; Matthew S. Teynor; Valentina Sora; William Bro-Jørgensen; F. Emil Thomasen; Anders Krogh; Kresten Lindorff-Larsen; Gemma C. Solomon; Thomas Weymuth; Markus Reiher
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errSave
SCINE-Software for chemical interaction networks
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-06-10
err3
errOAAI
errWeymuth, Thomas; Unsleber, Jan P.; Tuertscher, Paul L.; Steiner, Miguel; Sobez, Jan-Grimo; Mueller, Charlotte H.; Moerchen, Maximilian; Klasovita, Veronika; Grimmel, Stephanie A.; Eckhoff, Marco; Csizi, Katja-Sophia; Bosia, Francesco; Bensberg, Moritz; Reiher, Markus
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errSave
CoRe optimizer: an all-in-one solution for machine learning
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2024-01-30
err1
errOAAI
errEckhoff, Marco; Reiher, Markus
errShare
errSave
Lifelong Machine Learning Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-06-08
err18
errOAAI
errEckhoff, Marco; Reiher, Markus
errShare
errSave
Insights into lithium manganese oxide-water interfaces using machine learning potentials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-12-22
err21
errOAAI
errEckhoff, Marco; Behler, Joerg
errShare
errSave
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2021-10-15
err45
errOAAI
errEckhoff, Marco; Behler, Joerg
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errSave
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential
errPHYSICAL REVIEW B
IF3.7
err2020-11-02
err25
errOAAI
errEckhoff, Marco; Schoenewald, Florian; Risch, Marcel; Volkert, Cynthia A.; Bloechl, Peter E.; Behler, Joerg
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errSave
Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-10-23
err25
errOAAI
errEckhoff, Marco; Lausch, Knut Nikolas; Bloechl, Peter E.; Behler, Joerg
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errSave
Hybrid density functional theory benchmark study on lithium manganese oxides
errPHYSICAL REVIEW B
IF3.7
err2020-05-11
err16
errOAAI
errEckhoff, Marco; Bloechl, Peter E.; Behler, Joerg
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errSave
From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-05-15
err101
PREAI
errEckhoff, Marco; Behler, Joerg
errShare
errSave
A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-04-19
err6
PREAI
errTeuteberg, Thorsten L.; Eckhoff, Marco; Mata, Ricardo A.
errShare
errSave
The Guinness Molecules for the Carbohydrate Formula
errCHEMICAL RECORD
IF7.5
err2014-10-15
err6
PREAI
errAltnoeder, Jonas; Krueger, Kerstin; Borodin, Dmitriy; Reuter, Lennart; Rohleder, Darius; Hecker, Fabian; Schulz, Roland A.; Nguyen, Xuan T.; Preiss, Helen; Eckhoff, Marco; Levien, Marcel; Suhm, Martin A.
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errSave
Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies
errJournal of Chemical Theory and Computation
IF5.5
err
err0
errOAAI
errMoritz Bensberg; Marco Eckhoff; F. Emil Thomasen; William Bro-Jørgensen; Matthew S. Teynor; Valentina Sora; Thomas Weymuth; Raphael T. Husistein; Frederik E. Knudsen; Anders Krogh; Kresten Lindorff-Larsen; Markus Reiher; Gemma C. Solomon
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errSave

Research Directions

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Co-authors
Cooperation Journals
M
Markus Reiher
H-index: 82 · Papers: 663
A
Anders Krogh
H-index: 81 · Papers: 257
K
Kresten Lindorff‐Larsen
H-index: 70 · Papers: 764
J
Jörg Behler
H-index: 61 · Papers: 205
M
Martin A. Suhm
H-index: 54 · Papers: 299
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