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Stefan Goedecker

university of basel

61H-index
273Paper Count
2.8WCitation Count
Published Papers 99
Publication Date
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Quantifying entropic stabilization of the structurally tolerant ionic phase of lithium alanate
errCommunications Physics
IF5.8
err2026-06-18
err0
errOAAI
errOmer Tayfuroglu; Marco Krummenacher; Jonas A. Finkler; Hannes Huber; Stefan Goedecker
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Planar Structures of Medium-Sized Gold Clusters Become Ground States upon Ionization
errnanoscale adv.
IF0
err2026-05-23
err0
errOAAI
errMohammad Ismaeil Safa; Ehsan Rahmatizad khajehpasha; Jonas A Finkler; Stefan Goedecker
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errSave
The transformation mechanisms among cuboctahedra; Ino's decahedra and icosahedra structures of magic-size gold nanoclusters
errnanoscale adv.
IF0
err2026-05-19
err0
errOAAI
errEhsan Rahmatizad Khajehpasha; Mohammad Ismaeil Safa; Nasrin Eyvazi; Marco Krummenacher; Stefan Goedecker
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errSave
Accuracy of charge densities in electronic structure calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-07
err0
errOAAI
errGubler, Moritz; Schaefer, Moritz R.; Behler, Joerg; Goedecker, Stefan
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4P-Pavonite-type Cu1.8Sb5.4Se9: A potential one-dimensional copper ion conductor
errJOURNAL OF ALLOYS AND COMPOUNDS
IF6.3
err2025-02-01
err0
PREAI
errSchwarzmueller, Stefan; Amsler, Maximilian; Goedecker, Stefan; Huppertz, Hubert
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errSave
Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-16
err4
errOAAI
errGubler, Moritz; Finkler, Jonas A.; Schaefer, Moritz R.; Behler, Joerg; Goedecker, Stefan
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COMPASS: Double-ended saddle point search as a constrained optimization problem
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-02-13
err0
errOAAI
errSommer-Jorgensen, Martin; Goedecker, Stefan
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errSave
Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-06-08
err25
errOAAI
errKo, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan; Behler, Joerg
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errSave
Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge
errNATURE SUSTAINABILITY
IF27.1
err2023-05-11
err26
PREAI
errValastro, Salvatore; Smecca, Emanuele; Mannino, Giovanni; Bongiorno, Corrado; Fisicaro, Giuseppe; Goedecker, Stefan; Arena, Valentina; Spampinato, Carlo; Deretzis, Ioannis; Dattilo, Sandro; Scamporrino, Andrea; Carroccio, Sabrina; Fazio, Enza; Neri, Fortunato; Bisconti, Francesco; Rizzo, Aurora; Spinella, Corrado; La Magna, Antonino; Alberti, Alessandra
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Targeting high symmetry in structure predictions by biasing the potential energy surface
errPHYSICAL REVIEW RESEARCH
IF4.2
err2023-03-17
err6
errOAAI
errHuber, Hannes; Sommer-Jorgensen, Martin; Gubler, Moritz; Goedecker, Stefan
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errSave
Response to Comment on 'Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions' [J. Chem. Phys. 156, 034302 (2022)]
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-11-02
err1
errOAAI
errParsaeifard, Behnam; Krummenacher, Marco; Goedecker, Stefan
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errSave
Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-01-18
err21
errOAAI
errParsaeifard, Behnam; Goedecker, Stefan
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errSave
Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides
errPHYSICAL REVIEW MATERIALS
IF3.4
err2022-01-06
err23
errOAAI
errGubler, Moritz; Flores-Livas, Jose A.; Kozhevnikov, Anton; Goedecker, Stefan
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errSave
Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique
errPHYSICAL REVIEW MATERIALS
IF3.4
err2021-12-08
err5
PREAI
errRostami, Samare; Ghasemi, S. Alireza; Goedecker, Stefan
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errSave
Large-scale structure prediction of near-stoichiometric magnesium oxide based on a machine-learned interatomic potential: Crystalline phases and oxygen-vacancy ordering
errPHYSICAL REVIEW MATERIALS
IF3.4
err2021-08-30
err8
errOAAI
errTahmasbi, Hossein; Goedecker, Stefan; Ghasemi, S. Alireza
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errSave
New strontium titanate polymorphs under high pressure
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2021-02-08
err9
PREAI
errRahmatizad Khajehpasha, Ehsan; Goedecker, Stefan; Ghasemi, S. Alireza
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errSave
General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer
errACCOUNTS OF CHEMICAL RESEARCH
IF17.7
err2021-01-29
err87
PREAI
errKo, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan; Behler, Joerg
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errSave
A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
errNATURE COMMUNICATIONS
IF15.7
err2021-01-15
err294
errOAAI
errKo, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan; Behler, Joerg
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errSave
Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-12-01
err5
errOAAI
errParsaeifard, Behnam; Tomerini, Daniele; De, Deb Sankar; Goedecker, Stefan
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errSave
Nonexistence of the decahedral Si20H20 cage: Levinthal's paradox revisited
errPHYSICAL REVIEW B
IF3.7
err2020-06-01
err11
errOAAI
errDe, Deb Sankar; Schaefer, Bastian; von Issendorff, Bernd; Goedecker, Stefan
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Research Directions

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Co-authors
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