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G

Georg K. H. Madsen

Institute of Materials Chemistry

51H-index
250Paper Count
2.7WCitation Count
Published Papers 110
Publication Date
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Structural optimization in TensErLEED using a parameter tree and R-factor gradients
errnpj Computational Materials
IF11.9
err2026-10-14
err0
errOAAI
errAlexandra M. Imre; Paul Haidegger; Florian Kraushofer; Ralf Wanzenböck; Tobias Hable; Sarah Tobisch; Marie Kienzer; Florian Buchner; Jesús Carrete; Georg K. H. Madsen; Michael Schmid; Ulrike Diebold; Michele Riva
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Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems
errComputer Physics Communications
IF3.4
err2026-08-06
err0
errOAAI
errYu-Jie Cen; Sandro Wieser; Georg K. H. Madsen; Jesús Carrete
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Steering Langevin Dynamics toward Transition States Using Collective-Variable-Free Resampling
errJournal of Chemical Theory and Computation
IF5.5
err2026-06-01
err0
errOAAI
errMichael Ketter; Georg K. H. Madsen
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msmJAX: Fast and Differentiable Electrostatics on the GPU in Python
errComputer Physics Communications
IF3.4
err2026-04-12
err0
PREAI
errFlorian Buchner; Johannes Schörghuber; Nico Unglert; Jesús Carrete; Georg K.H Madsen
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Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling
errnpj Computational Materials
IF11.9
err2026-02-05
err0
errOAAI
errNico Unglert; Michael Ketter; Georg K. H. Madsen
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Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
errnpj Computational Materials
IF11.9
err2026-01-09
err0
errOAAI
errYu-Jie Cen; Sandro Wieser; Georg K. H. Madsen; Jesús Carrete
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Completing the hierarchy of rotational defects in monolayer MoS2 through symmetry-aware evolutionary search
errPhys. Chem. Chem. Phys.
IF0
err2025-12-19
err0
errOAAI
errAlexander Adel; Ralf Wanzenböck; Georg K. H. Madsen
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Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errWieser, Sandro; Cen, Yu-Jie; Madsen, Georg K. H.; Carrete, Jesus
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Computing anharmonic infrared spectra of polycyclic aromatic hydrocarbons using machine learning molecular dynamics
errMonthly Notices of the Royal Astronomical Society
IF4.8
err2025-07-26
err0
errOAAI
errXinghong Mai; Zhao Wang; Lijun Pan; Johannes Schörghuber; Péter Kovács; Jesús Carrete; Georg K H Madsen
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Bayesian Optimization of Spray Parameters for the Deposition of Ga2O3-Cu2O Heterojunctions
errACS APPLIED ENERGY MATERIALS
IF5.5
err2025-03-24
err0
PREAI
errWolf, M; Madsen, GKH; Dimopoulos, T
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Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO4: A Machine-Learned Force Field Study
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-12-18
err0
PREAI
errSodahl, Elin Dypvik; Carrete, Jesus; Madsen, Georg K. H.; Berland, Kristian
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Neural network enabled molecular dynamics study of HfO2 phase transitions
errPHYSICAL REVIEW B
IF3.7
err2024-11-07
err0
PREAI
errBichelmaier, Sebastian; Carrete, Jesus; Madsen, Georg K. H.
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LoGAN: local generative adversarial network for novel structure prediction
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2024-09-23
err0
errOAAI
errKovacs, Peter; Heid, Esther; Landsheere, Jasper De; Madsen, Georg K. H.
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Digging Its Own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
errACS NANO
IF16
err2024-09-18
err0
errOAAI
errRafsanjani-Abbasi, Ali; Buchner, Florian; Lewis, Faith J.; Puntscher, Lena; Kraushofer, Florian; Sombut, Panukorn; Eder, Moritz; Pavelec, Jiri; Rheinfrank, Erik; Franceschi, Giada; Birschitzky, Viktor; Riva, Michele; Franchini, Cesare; Schmid, Michael; Diebold, Ulrike; Meier, Matthias; Madsen, Georg K. H.; Parkinson, Gareth S.
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Spatially Resolved Uncertainties for Machine Learning Potentials
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-07
err5
errOAAI
errHeid, Esther; Schoerghuber, Johannes; Wanzenboeck, Ralf; Madsen, Georg K. H.
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Phonon Transport in Defect-Laden Bilayer Janus PtSTe Studied Using Neural-Network Force Fields
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-06-22
err0
errOAAI
errPan, Lijun; Carrete, Jesus; Wang, Zhao; Madsen, Georg K. H.
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errSave
Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches ☆
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2024-04-01
err2
errOAAI
errWanzenboeck, Ralf; Buchner, Florian; Kovacs, Peter; Madsen, Georg K. H.; Carrete, Jesus
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Thermal conductivity reduction in highly-doped cubic SiC by phonon-defect and phonon-electron scattering
errMATERIALS TODAY PHYSICS
IF9.7
err2024-02-01
err2
errOAAI
errPang, Guijian; Meng, Fanchen; Chen, Yani; Katre, Ankita; Carrete, Jesus; Dongre, Bonny; Madsen, Georg K. H.; Mingo, Natalio; Li, Wu
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errSave
Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS2 and WS2 Monolayers
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-01-18
err5
errOAAI
errMahendran, Srinivasan; Carrete, Jesus; Isacsson, Andreas; Madsen, Georg K. H.; Erhart, Paul
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Machine learning boosted ab initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures
errPHYSICAL REVIEW B
IF3.7
err2024-01-16
err4
errOAAI
errPan, Lijun; Carrete, Jesus; Wang, Zhao; Madsen, Georg K. H.
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Research Directions

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