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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Kraushofer, Florian ; Syböck, Alexander ; Haager, Lena ; Sombut, Panukorn ; Rafsanjani Abbasi, Ali ; Buchner, Florian ; Lewis, Faith Julia ; Eder, Moritz Maximilian Joachim ; Pavelec, Jiri ; Rheinfrank, Erik Hermann ; Franceschi, Giada ; Birschitzky, Viktor ; Riva, Michele ; Meier, M. ; Franchini, Cesare ; Schmid, Michael ; Diebold, Ulrike ; Madsen, Georg Kent Hellerup ; Parkinson, Gareth | Stability of Model Single-Atom Catalysts in Realistic Conditions | Presentation Vortrag | 20-Apr-2026 |
| 2 |  | Adel, Alexander ; Wanzenböck, Ralf ; Madsen, Georg K. H. | Completing the hierarchy of rotational defects in monolayer MoS₂ through symmetry-aware evolutionary search | Article Artikel    | 14-Jan-2026 |
| 3 |  | Wieser, Sandro ; Cen, Yu-Jie ; Madsen, Georg K. H. ; Carrete, Jesús | Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex Systems | Article Artikel | 13-Jan-2026 |
| 4 |  | Ti, Zhuoyang ; Carrete, Jesús ; Li, Jingyu ; Zhang, Yongsheng ; Madsen, Georg K. H. | Influence of point defects on thermal conductivity in TiFeₓNi₁₋ₓSb alloys | Article Artikel | Nov-2025 |
| 5 | | Erhard, Linus Carl ; Schörghuber, Johannes ; Comas-Vives, Aleix ; Madsen, Georg Kent Hellerup | Active learning of rough copper-water interface potentials | Presentation Vortrag | Oct-2025 |
| 6 |  | Buckova, Nina ; Unglert, Nico ; Schörghuber, Johannes ; Heid, Esther ; Berland, Kristian ; Madsen, Georg Kent Hellerup | The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3 | Article Artikel | 14-Sep-2025 |
| 7 | | Unglert, Nico ; Livia Bartók-Pártay ; Madsen, Georg Kent Hellerup | Replica Exchange Nested Sampling | Presentation Vortrag | 5-Sep-2025 |
| 8 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Neural Network–Backed Evolutionary Search for Novel (2×4) SrTiO3 (110) Surface Reconstructions from Random Initial Structures | Presentation Vortrag | Sep-2025 |
| 9 |  | Unglert, N. ; Pártay, L. B. ; Madsen, G. K. H. | Replica Exchange Nested Sampling | Article Artikel | 12-Aug-2025 |
| 10 | | Mai, Xinghong ; Wang, Zhao ; Pan, Lijun ; Schörghuber, Johannes ; Kovács, Péter ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | Computing anharmonic infrared spectra of polycyclic aromatic hydrocarbons using machine learning molecular dynamics | Article Artikel | Aug-2025 |
| 11 | | Ketter, Michael ; Heid, Esther ; Madsen, Georg Kent Hellerup | Search for reactive saddle points via importance resampling | Inproceedings Konferenzbeitrag | Aug-2025 |
| 12 | | Unglert, Nico ; Livia Bartók-Pártay ; Madsen, Georg Kent Hellerup | Replica Exchange Nested Sampling | Inproceedings Konferenzbeitrag | Aug-2025 |
| 13 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Neural Network–Backed Evolutionary Search for Novel (2×4) SrTiO3 (110) Surface Reconstructions from Random Initial Structures | Inproceedings Konferenzbeitrag | Aug-2025 |
| 14 | | Madsen, Georg | Taming inhomogeneous oxide surfaces using NNFFs | Presentation Vortrag | 3-Jul-2025 |
| 15 | | Wang, Yitian ; Su, Yaokun ; Carrete, Jesús ; Zhang, Huanyu ; Wu, Nan ; Li, Yutao ; Li, Hongze ; He, JiaMing ; Xu, Youming ; Guo, Shucheng ; Cai, Qingan ; Abernathy, Douglas L. ; Williams, Travis ; Kravchyk, Kostiantyn V. ; Kovalenko, Maksym V. ; Madsen, Georg K. H. ; Li, Chen ; Chen, Xi | Origin of Intrinsically Low Thermal Conductivity in a Garnet-Type Solid Electrolyte: Linking Lattice and Ionic Dynamics with Thermal Transport | Article Artikel | Jul-2025 |
| 16 | | Erhard, Linus Carl ; Schörghuber, Johannes ; Comas-Vives, Aleix ; Madsen, Georg Kent Hellerup | How Realistic are Idealized Copper Surfaces? A Machine Learning Study of Rough Copper-Water Interfaces | Inproceedings Konferenzbeitrag | Jun-2025 |
| 17 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Exploring (2×4) Ti-Rich SrTiO₃(110) Reconstructions Using Machine-Learned Force Fields Combined with Evolutionary Search | Inproceedings Konferenzbeitrag | Jun-2025 |
| 18 |  | Schörghuber, Johannes ; Bučková, Nina ; Heid, Esther Carina ; Madsen, Georg K. H. | From flat to stepped: active learning frameworks for investigating local structure at copper-water interfaces | Article Artikel | 7-May-2025 |
| 19 | | Madsen, Georg | Defect Thermochemistry (Spinney) | Presentation Vortrag | 18-Apr-2025 |
| 20 | | Madsen, Georg | Machine learned Force Fields | Presentation Vortrag | 18-Apr-2025 |
| 21 | | Madsen, Georg | Transport: Boltztrap | Presentation Vortrag | 17-Apr-2025 |
| 22 |  | Wolf, Maximilian ; Madsen, Georg K. H. ; Dimopoulos, Theodoros | Bayesian Optimization of Spray Parameters for the Deposition of Ga₂O₃-Cu₂O Heterojunctions | Article Artikel | 14-Apr-2025 |
| 23 | | Madsen, Georg Kent Hellerup | Machine-learned force fields for metal-liquid interfaces | Presentation Vortrag | 5-Apr-2025 |
| 24 | | Lewis, Faith Julia ; Rafsanjani-Abbasi, Ali ; Buchner, Florian ; Conti, Andrea ; Kraushofer, Florian ; Sombut, Panukorn ; Eder, Moritz Maximilian Joachim ; Pavelec, Jiri ; Rheinfrank, Erik Hermann ; Franceschi, Giada ; Birschitzky, Viktor ; Riva, Michele ; Franchini, Cesare ; Schmid, Michael ; Diebold, Ulrike ; Meier, M. ; Madsen, Georg Kent Hellerup ; Parkinson, Gareth | O₂ Dissociation on α-Fe₂O₃(11 ̅02)-(1×1) | Inproceedings Konferenzbeitrag | 31-Mar-2025 |
| 25 | | Wieser, Sandro ; Cen, YuJie ; Madsen, Georg Kent Hellerup ; Carrete, Jesus | Influence of defects and shape of thin InAs nanowires on their thermal conductivity, assessed via machine-learning potentials | Presentation Vortrag | 20-Mar-2025 |
| 26 | | Madsen, Georg | Active learning of machine-learned force fields for interfaces | Presentation Vortrag | 21-Feb-2025 |
| 27 | | Wolf, Maximilian ; Götz, Selina ; Madsen, Georg Kent Hellerup ; Dimopoulos, Theodoros | COHESIVM: Combinatorial h+/e- Sample Investigation using Voltaic Measurements | Article Artikel | 5-Feb-2025 |
| 28 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Exploring (2×4) Ti-Rich SrTiO3(110) Reconstructions Using Machine-Learned Force Fields Combined with Evolutionary Search | Presentation Vortrag | Feb-2025 |
| 29 | | Dypvik Sødahl, Elin ; Carrete, Jesús ; Madsen, Georg K. H. ; Berland, Kristian | Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO₄: A Machine-Learned Force Field Study | Article Artikel | 9-Jan-2025 |
| 30 | | Wanzenböck, Ralf ; Heid, Esther ; Riva, Michele ; Franceschi, Giada ; Imre, Alexander Michael ; Carrete, Jesús ; Diebold, Ulrike ; Madsen, Georg Kent Hellerup | Exploring inhomogeneous surfaces via active learning | Inproceedings Konferenzbeitrag | 2025 |
| 31 | | Wieser, Sandro ; Cen, YuJie ; Madsen, Georg Kent Hellerup ; Carrete, Jesús | Accelerating Green-Kubo heat transport simulations for quasi-1D systems using highly accurate machine-learned force fields | Inproceedings Konferenzbeitrag | 2025 |
| 32 | | Buchner, Florian ; Schörghuber, Johannes ; Unglert, Nico ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | msmJAX: Fast and Differentiable Electrostatics on the GPU in Python | Inproceedings Konferenzbeitrag | 2025 |
| 33 | | Wanzenböck, Ralf ; Heid, Esther ; Riva, Michele ; Franceschi, Giada ; Imre, Alexander Michael ; Carrete, Jesús ; Diebold, Ulrike ; Madsen, Georg Kent Hellerup | Modeling complex perovskite oxide surfaces with limited data | Inproceedings Konferenzbeitrag | 2025 |
| 34 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Madsen, Georg K. H. | Neural network enabled molecular dynamics study of HfO₂ phase transitions | Article Artikel | 7-Nov-2024 |
| 35 |  | Wanzenböck, Ralf ; Heid, Esther Carina ; Riva, Michele ; Franceschi, Giada ; Imre, Alexander Michael ; Carrete, Jesús ; Diebold, Ulrike ; Madsen, Georg Kent Hellerup | Exploring inhomogeneous surfaces: Ti-rich SrTiO₃(110) reconstructions via active learning | Article Artikel | 1-Oct-2024 |
| 36 |  | Rafsanjani-Abbasi, Ali ; Buchner, Florian ; Lewis, Faith Julia ; Puntscher, Lena ; Kraushofer, Florian ; Sombut, Panukorn ; Eder, Moritz Maximilian Joachim ; Pavelec, Jiri ; Rheinfrank, Erik Hermann ; Franceschi, Giada ; Birschitzky, Viktor ; Riva, Michele ; Franchini, Cesare ; Schmid, Michael ; Diebold, Ulrike ; Meier, Matthias ; Madsen, Georg Kent Hellerup ; Parkinson, Gareth | Digging its own site: linear coordination stabilizes a Pt₁/Fe₂O₃ single-atom catalyst | Article Artikel | 1-Oct-2024 |
| 37 | | Buchner, Florian ; Schörghuber, Johannes ; Unglert, Nico ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | msmJAX: Fast Electrostatics in Python with the Multilevel Summation Method | Presentation Vortrag | 25-Sep-2024 |
| 38 | | Unglert, Nico ; Livia B. Partay ; Madsen, Georg Kent Hellerup | Boosting nested sampling with replica-exchange | Presentation Vortrag | 25-Sep-2024 |
| 39 | | Kovács, Péter ; Heid, Esther ; De Landsheere, Jasper ; Madsen, Georg K H | LoGAN: local generative adversarial network for novel structure prediction | Article Artikel | 23-Sep-2024 |
| 40 | | Heid, Esther Carina ; Schörghuber, Johannes ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Spatially Resolved Uncertainties for Machine Learning Potentials | Article Artikel | 26-Aug-2024 |
| 41 | | Pan, Lijun ; Carrete, Jesús ; Wang, Zhao ; Madsen, Georg K H | Phonon Transport in Defect-Laden Bilayer Janus PtSTe Studied Using Neural-Network Force Fields | Article Artikel | 4-Jul-2024 |
| 42 | | Wanzenböck, Ralf ; Buchner, Florian ; Kovács, Péter ; Madsen, Georg Kent Hellerup ; Carrete, Jesús | Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches | Article Artikel | Apr-2024 |
| 43 | | Wanzenböck, Ralf ; Buchner, Florian ; Riva, Michele ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | Machine-learning-backed evolutionary exploration of the SrTiO₃ (110) surface phase diagram | Inproceedings Konferenzbeitrag | 21-Mar-2024 |
| 44 | | Buchner, Florian ; Schörghuber, Johannes ; Buckova, Nina ; Carrete, Jesus ; Madsen, Georg Kent Hellerup | msmJAX: Fast Electrostatics in Python with the Multilevel Summation Method | Presentation Vortrag | 14-Feb-2024 |
| 45 | | Srinivasan, Mahendran ; Carrete, Jesús ; Isacsson, Andreas ; Madsen, Georg K H ; Erhart, Paul | Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS₂ and WS₂ Monolayers | Article Artikel | 1-Feb-2024 |
| 46 | | Pang, Guijian ; Meng, Fanchen ; Chen, Yani ; Katre, Ankita ; Carrete, Jesús ; Dongre, Bonny ; Madsen, Georg K.H. ; Mingo, Natalio ; Li, Wu | Thermal conductivity reduction in highly-doped cubic SiC by phonon-defect and phonon-electron scattering | Article Artikel | Feb-2024 |
| 47 | | Madsen, Georg Kent Hellerup | Phase diagrams with machine-learned force fields | Presentation Vortrag | 19-Jan-2024 |
| 48 | | Kundu, Ashis ; Chen, Yani ; Yang, Xiaolong ; Meng, Fanchen ; Carrete, Jesús ; Kabir, Mukul ; Madsen, Georg Kent Hellerup ; Li, Wu | Electron-Induced Nonmonotonic Pressure Dependence of the Lattice Thermal Conductivity of θ-TaN | Article Artikel | 2024 |
| 49 | | Heid, Esther Carina ; Schörghuber, Johannes ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | A systematic way of improving machine learning potentials through spatially resolved uncertainty | Inproceedings Konferenzbeitrag | 2024 |
| 50 | | Buchner, Florian ; Schörghuber, Johannes ; Carrete, Jesus ; Madsen, Georg Kent Hellerup | Bringing long-ranged interactions to the JAX ecosystem with the multilevel summation method | Inproceedings Konferenzbeitrag | 2024 |
| 51 | | Buckova, Nina ; Madsen, Georg Kent Hellerup ; Berland, Kristian | Analysis of interactions determining the intricate properties of water | Inproceedings Konferenzbeitrag | 2024 |
| 52 | | Pan, Lijun ; Carrete, Jesús ; Wang, Zhao ; Madsen, Georg Kent Hellerup | Machine learning boosted ab initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures | Article Artikel | 2024 |
| 53 | | Kovács, Péter ; Blaha, Peter ; Madsen, Georg K H | Origin of the success of mGGAs for bandgaps | Article Artikel | 29-Dec-2023 |
| 54 | | Heid, Esther ; Probst, Daniel ; Green, William H ; Madsen, Georg Kent Hellerup | EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions | Article Artikel | 28-Dec-2023 |
| 55 | | Unglert, Nico ; Carrete, Jesús ; Pártay, Livia B. ; Madsen, Georg K.H. | Neural-network force field backed nested sampling: Study of the silicon 𝑝-𝑇 phase diagram | Article Artikel | 20-Dec-2023 |
| 56 | | Bosoni, Emanuele ; Beal, Louis ; Bercx, Marnik ; Blaha, Peter ; Blügel, Stefan ; Bröder, Jens ; Callsen, Martin ; Cottenier, Stefaan ; Degomme, Augustin ; Dikan, Vladimir ; Eimre, Kristjan ; Flage-Larsen, Espen ; Fornari, Marco ; Garcia, Alberto ; Genovese, Luigi ; Giantomassi, Matteo ; Huber, Sebastiaan P. ; Janssen, Henning ; Kastlunger, Georg ; Krack, Matthias ; Kresse, Georg ; Kühne, Thomas D. ; Lejaeghere, Kurt ; Madsen, Georg Kent Hellerup ; Marsman, Martijn ; Marzari, Nicola ; Michalicek, Gregor ; Mirhosseini, Hossein ; Müller, Tiziano M. A. ; Petretto, Guido ; Pickard, Chris J. ; Poncé, Samuel ; Rignanese, Gian-Marco ; Rubel, Oleg ; Ruh, Thomas ; Sluydts, Michael ; Vanpoucke, Danny E. P. ; Vijay, Sudarshan ; Wolloch, Michael ; Wortmann, Daniel ; Yakutovich, Aliaksandr V. ; Yu, Jusong ; Zadoks, Austin ; Zhu, Bonan ; Pizzi, Giovanni | How to verify the precision of density-functional-theory implementations via reproducible and universal workflows | Article Artikel | 14-Nov-2023 |
| 57 | | Heid, Esther Carina ; McGill, Charles ; Vermeire, Florence ; Green, William H ; Madsen, Georg Kent Hellerup | Errors and Uncertainty in Machine Learning Models | Presentation Vortrag | 25-Sep-2023 |
| 58 | | Schörghuber, Johannes ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Electron‐Passing Neural Networks | Inproceedings Konferenzbeitrag | 24-Sep-2023 |
| 59 | | Wanzenböck, Ralf ; Buchner, Florian ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Accelerated Search for Surface Reconstructions | Presentation Vortrag | Sep-2023 |
| 60 | | Unglert, Nico ; Carrete Montana, Jesús ; Pártay, Livia B. ; Madsen, Georg Kent Hellerup | Exploration of Materials Configuration Spaces using Neural Network Force Fields and Nested Sampling | Inproceedings Konferenzbeitrag | Jul-2023 |
| 61 | | Wolf, Maximilian ; Madsen, Georg ; Dimopoulos, Theodoros | Accelerated screening of Cu–Ga–Fe oxide semiconductors by combinatorial spray deposition and high-throughput analysis | Article Artikel | 21-Jun-2023 |
| 62 | | Bichelmaier, Sebastian ; Carrete Montaña, Jesús ; Madsen, Georg | Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations | Article Artikel | 5-Jun-2023 |
| 63 |  | Carrete, Jesús ; Montes-Campos, Hadrián ; Wanzenböck, Ralf ; Heid, Esther ; Madsen, Georg K H | Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning | Article Artikel | 28-May-2023 |
| 64 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Wanzenböck, Ralf ; Buchner, Florian ; Madsen, Georg K. H. | Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia | Article Artikel | 17-May-2023 |
| 65 | | Buchner, Florian ; Wanzenböck, Ralf ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Predicting platinum adatom geometries on hematite for single-atom catalysis | Presentation Vortrag | 30-Mar-2023 |
| 66 | | Unglert, Nico ; Carrete Montana, Jesús ; Pártay, Livia B. ; Madsen, Georg Kent Hellerup | Neural-Network-Based Nested Sampling for Efficient Exploration of Configuration Space: A Silicon Case Study | Presentation Vortrag | 12-Feb-2023 |
| 67 | | Madsen, Georg Kent Hellerup | Exploring the Potential Energy Surface to Describe Phonon-Defect Scattering | Presentation Vortrag | 29-Nov-2022 |
| 68 | | Dongre, Bonny ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. | Thermal conductivity of group-III phosphides: The special case of GaP | Article Artikel | 15-Nov-2022 |
| 69 | | Wanzenböck, Ralf ; Arrigoni, Marco ; Bichelmaier, Sebastian ; Buchner, Florian ; Carrete, Jesús ; Madsen, Georg K H | Neural-network-backed evolutionary search for SrTiO₃(110) surface reconstructions | Article Artikel | 1-Oct-2022 |
| 70 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Nelhiebel, Michael ; Madsen, Georg K. H. | Accurate First-Principles Treatment of the High-Temperature Cubic Phase of Hafnia | Article Artikel | Oct-2022 |
| 71 | | Madsen, Georg Kent Hellerup | Transferability of neural-network force fields for evolutionary structure searches | Presentation Vortrag | 15-Sep-2022 |
| 72 | | Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K H | What is the optimal mGGA exchange functional for solids? | Article Artikel | 2-Sep-2022 |
| 73 | | Pan, Lijun ; Wang, Zhao ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Thermoelectric properties of the Janus PtSTe monolayer compared with its parent structures | Inproceedings Konferenzbeitrag | 24-Aug-2022 |
| 74 | | Buchner, Florian ; Wanzenböck, Ralf ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Adatom geometries for single atom catalysis on hematite predicted by an evolutionary strategy | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 75 | | Unglert, Nico ; Madsen, Georg Kent Hellerup | Combining Neural-Network Force Fields with Nested Sampling - Thermodynamics of Materials | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 76 | | Kovacs, Peter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg Kent Hellerup | What is the optimal mGGA exchange functional for solids? | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 77 | | Madsen, Georg Kent Hellerup ; Bichelmaier, Sebastian ; Carrete Montana, Jesús | Combining effective harmonic potentials and a neural-network force field for the high-temperature HfO2 phase diagram | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 78 | | Pan, Lijun ; Wang, Zhao ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | Thermoelectric properties of the Janus PtSTe monolayer compared with its parent structures | Article Artikel | 1-Aug-2022 |
| 79 | | Jia, Tiantian ; Carrete, Jesús ; Madsen, Georg Kent Hellerup ; Zhang, Yongsheng ; Wei, Suhuai | Chemical trends in the high thermoelectric performance of the pyrite-type dichalcogenides ZnS₂, CdS₂, and CdSe₂ | Article Artikel | 15-Jun-2022 |
| 80 | | Bichelmaier, Sebastian ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Study of HfO₂ Phases Using Machine Learning Potentials | Presentation Vortrag | 12-May-2022 |
| 81 | | Madsen, Georg Kent Hellerup | BoltzTraP2 | Presentation Vortrag | 8-Feb-2022 |
| 82 | | Kovacs, Peter ; Tran, Fabien ; Hanbury, Allan ; Madsen, Georg Kent Hellerup | Similarity Clustering for Representative Sets of Inorganic Solids for Density Functional Testing | Article Artikel | 11-Jan-2022 |
| 83 | | Montes-Campos, Hadrián ; Carrete, Jesús ; Bichelmaier, Sebastian ; Varela, Luis M ; Madsen, Georg K H | A Differentiable Neural-Network Force Field for Ionic Liquids | Article Artikel | 10-Jan-2022 |
| 84 | | Zhou, Xiaoqi ; Meng, Zhisen ; Picaud, Sylvain ; Devel, Michel ; Carrete, Jesus ; Madsen, Georg ; Zhou, Yulu ; Wang, Zhao | Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons | Artikel Article | 26-Oct-2021 |
| 85 | | Al‐Sayed, Emir ; Nandan, Sreejith P. ; Tanuhadi, Elias ; Giester, Gerald ; Arrigoni, Marco ; Madsen, Georg Kent Hellerup ; Cherevan, Alexey ; Eder, Dominik ; Rompel, Annette | Cover Feature: Phosphate‐Templated Encapsulation of a {CoII₄O₄} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts (12/2021) | Article Artikel | 2-Jun-2021 |
| 86 | | Frerichs, Joop E. ; Koppe, Jonas ; Engelbert, Simon ; Heletta, Lukas ; Brunklaus, Gunther ; Winter, Martin ; Madsen, Georg Kent Hellerup ; Hansen, Michael Ryan | ¹¹⁹Sn and ⁷Li Solid-State NMR of the Binary Li-Sn Intermetallics: Structural Fingerprinting and Impact on the Isotropic ¹¹⁹Sn Shift via DFT Calculations | Artikel Article | 25-May-2021 |
| 87 | | Fava, Mauro ; Dongre, Bonny ; Carrete, Jesús ; van Roekeghem, Ambroise ; Madsen, Georg K. H. ; Mingo, Natalio | Effects of doping substitutions on the thermal conductivity of half-Heusler compounds | Artikel Article | 2021 |
| 88 | | Arrigoni, Marco ; Madsen, Georg K. H. | Evolutionary computing and machine learning for discovering of low-energy defect configurations | Artikel Article | 2021 |
| 89 | | Fava, Mauro ; Protik, Nakib Haider ; Li, Chunhua ; Ravichandran, Navaneetha Krishnan ; Carrete, Jesus ; Roekeghem, Ambroise v. ; Madsen, Georg ; Mingo, Natalio ; Broido, David | How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study | Artikel Article | 2021 |
| 90 | | Arrigoni, Marco ; Madsen, Georg K.H. | Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python | Artikel Article | 2021 |
| 91 | | Kundu, Ashis ; Yang, Xiaolong ; Ma, Jinlong ; Feng, Tianli ; Carrete, Jesús ; Ruan, Xiulin ; Madsen, Georg K. H. ; Li, Wu | Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride | Artikel Article | 2021 |
| 92 | | Al-Sayed, Emir ; Nandan, Sreejith P. ; Tanuhadi, Elias ; Giester, Gerald ; Arrigoni, Marco ; Madsen, Georg ; Cherevan, Alexey ; Eder, Dominik ; Rompel, Annette | Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts | Artikel Article | 2021 |
| 93 | | Ehsan, Sohaib ; Arrigoni, Marco ; Madsen, Georg Kent Hellerup ; Blaha, Peter ; Tröster, Andreas | First-principles self-consistent phonon approach to the study of the vibrational propertiesand structural phase transition of BaTiO₃ | Artikel Article | 2021 |
| 94 | | Jia, Tiantian ; Carrete Montana, Jesús ; Feng, Zhenzhen ; Guo, Shuping ; Zhang, Yongsheng ; Madsen, Georg Kent Hellerup | Localized dimers drive strong anharmonicity and low lattice thermal conductivity in Zn Se₂ | Artikel Article | 15-Sep-2020 |
| 95 | | Kovács, Péter ; Zhu, Xiaosi ; Carrete, Jesús ; Madsen, Georg K. H. ; Wang, Zhao | Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons | Artikel Article | 2020 |
| 96 | | Cresti, Alessandro ; Carrete, Jesús ; Okuno, Hanako ; Wang, Tao ; Madsen, Georg K.H. ; Mingo, Natalio ; Pochet, Pascal | Growth, charge and thermal transport of flowered graphene | Artikel Article | 2020 |
| 97 | | Arrigoni, Marco ; Madsen, Georg K. H. | A comparative first-principles investigation on the defect chemistry of TiO2 anatase | Artikel Article | 2020 |
| 98 | | Kundu, A. ; Ma, J. ; Carrete, J. ; Madsen, G.K.H. ; Li, W. | Anomalously large lattice thermal conductivity in metallic tungsten carbide and its origin in the electronic structure | Artikel Article | 2020 |
| 99 | | Dongre, Bonny ; Carrete, Jesús ; Wen, Shihao ; Ma, Jinlong ; Li, Wu ; Mingo, Natalio ; Madsen, Georg K. H. | Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si | Artikel Article | 2020 |
| 100 | | Blaha, Peter ; Schwarz, Karlheinz ; Tran, Fabien ; Laskowski, Robert ; Madsen, Georg K. H. ; Marks, Laurence D. | WIEN2k: An APW+lo program for calculating the properties of solids | Artikel Article | 2020 |
| 101 | | Tran, Fabien ; Baudesson, Guillaume ; Carrete, Jesús ; Madsen, Georg K. H. ; Blaha, Peter ; Schwarz, Karlheinz ; Singh, David J. | Shortcomings of meta-GGA functionals when describing magnetism | Artikel Article | 2020 |
| 102 | | Kundu, Ashis ; Otte, Fabian Marius ; Carrete, Jesús ; Erhart, Paul ; Li, Wu ; Mingo, Natalio ; Madsen, Georg K. H. | Effect of local chemistry and structure on thermal transport in doped GaAs | Artikel Article | Sep-2019 |
| 103 | | Arrigoni, Marco ; Madsen, Georg K.H. | Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs and BAs | Artikel Article | Jan-2019 |
| 104 | | Madsen, Georg | Predictive calculation of thermal conductivity | Präsentation Presentation | 2019 |
| 105 | | Ehsan, Sohaib ; Arrigoni, Marco ; Madsen, Georg ; Blaha, Peter | A first-principle self-consistent phonon approach for studying the vibrational properties of the high-temperature phases of pervoskites | Präsentation Presentation | 2019 |
| 106 | | Madsen, Georg | The role of local chemistry in point defect phonon scattering | Präsentation Presentation | 2019 |
| 107 | | Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K. H. | Comparative study of the PBE and SCAN functionals: The particular case of alkali metals | Artikel Article | 2019 |
| 108 | | Madsen, Georg | BoltzTraP2 | Präsentation Presentation | 2019 |
| 109 | | Madsen, Georg | Phonon superscatterers | Präsentation Presentation | 2019 |
| 110 | | Madsen, Georg | Phonon superscatterers | Präsentation Presentation | 2019 |
| 111 | | Madsen, Georg | Point defects as phonon super scatterers | Präsentation Presentation | 2019 |
| 112 | | Madsen, Georg ; Kovacs, Peter ; Tran, F ; Blaha, Peter | Kinetic Energy Dependent Functionals in Density Functional Theory | Präsentation Presentation | 2019 |
| 113 | | Ehsan, Sohaib ; Arrigoni, Marco ; Madsen, Georg ; Blaha, Peter | First principles phonon calculations for high temperature phases of perovskites | Präsentation Presentation | 2019 |
| 114 | | Wang, Tao ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. | Phonon scattering by dislocations in GaN | Artikel Article | 2019 |
| 115 | | Carrete, Jesús ; López-Suárez, Miquel ; Raya-Moreno, Martí ; Bochkarev, Anton S. ; Royo, Miquel ; Madsen, Georg K. H. ; Cartoixà, Xavier ; Mingo, Natalio ; Rurali, Riccardo | Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires | Artikel Article | 2019 |
| 116 | | Kaur, Prabhjot ; Madsen, Georg K. H. ; Bera, Chandan | Thermoelectric figure of merit and thermal conductivity of type-I clathrate alloy nanowires | Artikel Article | 2019 |
| 117 | | Carrete, Jesús ; Ngoc Tuoc, Vu ; Madsen, Georg K. H. | Using nanotubes to study the phonon spectrum of two-dimensional materials | Artikel Article | 2019 |
| 118 | | Madsen, Georg | Phonon superscatterers | Präsentation Presentation | 2018 |
| 119 | | Madsen, Georg | Thermal Transport in Defected Materials | Präsentation Presentation | 2018 |
| 120 | | Madsen, Georg | Phonon scattering by structural defects | Präsentation Presentation | 2018 |
| 121 | | Wang, Jingliang ; Madsen, Georg K H ; Drautz, Ralf | Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study | Artikel Article | 2018 |
| 122 | | Arrigoni, Marco ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. | First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder | Artikel Article | 2018 |
| 123 | | Tran, Fabien ; Kovács, Péter ; Kalantari, Leila ; Madsen, Georg K. H. ; Blaha, Peter | Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids | Artikel Article | 2018 |
| 124 | | Legrain, Fleur ; van Roekeghem, Ambroise ; Curtarolo, Stefano ; Carrete, Jesús ; Madsen, Georg K. H. ; Mingo, Natalio | Vibrational properties of metastable polymorph structures by machine learning | Artikel Article | 2018 |
| 125 | | Dongre, Bonny ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. | Ab-inito lattice thermal conductivity of bulk and thin-film α-Al₂O₃ | Artikel Article | 2018 |
| 126 | | Katre, Ankita ; Carrete, Jesús ; Wang, Tao ; Madsen, Georg K. H. ; Mingo, Natalio | Phonon transport unveils the prevalent point defects in GaN | Artikel Article | 2018 |
| 127 | | Dongre, Bonny ; Carrete, Jesús ; Katre, Ankita ; Mingo, Natalio ; Madsen, Georg K. H. | Resonant phonon scattering in semiconductors | Artikel Article | 2018 |
| 128 | | Stern, Robin ; Wang, Tao ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. | The influence of point defects on the thermal conductivity in FeSi | Artikel Article | 2018 |
| 129 | | Madsen, Georg K.H. ; Carrete, Jesús ; Verstraete, Matthieu J. | BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients | Artikel Article | 2018 |
| 130 | | Arrigoni, Marco ; Carrete, Jesus ; Mingo, Natalio ; Madsen, Georg | Role of force-constant disorder in the lattice thermal conductivity of semiconductor alloys: a first-principles study | Präsentation Presentation | 2018 |
| 131 | | Madsen, Georg | High Throughput DFT Calculations - Screening for New TE Compounds | Präsentation Presentation | 2018 |
| 132 | | Madsen, Georg | Phonon superscatterers | Präsentation Presentation | 2018 |
| 133 | | Madsen, Georg ; Dongre, Bonny ; Katre, Ankita ; Carrete, Jesus ; Mingo, Natalio | Resonant Phonon Scattering in Semiconductors | Präsentation Presentation | 2018 |
| 134 | | Madsen, Georg | Point defects. Carrier control and phonon scattering | Präsentation Presentation | 2018 |
| 135 | | Eliassen, Simen N. H. ; Katre, Ankita ; Madsen, Georg ; Persson, Clas ; Lovvik, Ole Martin ; Berland, Kristian | Lattice thermal conductivity of Tiₓ Zr Hf₁₋ₓ₋ᵧ NiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes | Artikel Article | 11-Jan-2017 |
| 136 | | Chmielowski, Radoslaw ; Bhattacharya, Sandip ; Jacob, S. ; Péré, D. ; Jacob, Alain ; Moriya, K. ; Delatouche, Bruno ; Roussel, Pascal ; Madsen, Georg ; Dennler, Gilles | Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS₁₋ₓSeₓ Paracostibite | Artikel Article | 2017 |
| 137 | | Carrete, Jesús ; Vermeersch, Bjorn ; Katre, Ankita ; van Roekeghem, Ambroise ; Wang, Tao ; Madsen, Georg K.H. ; Mingo, Natalio | almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials | Artikel Article | 2017 |
| 138 | | Dongre, B ; Wang, T ; Madsen, G K H | Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity | Artikel Article | 2017 |
| 139 | | Legrain, Fleur ; Carrete, Jesús ; van Roekeghem, Ambroise ; Madsen, Georg K.H. ; Mingo, Natalio | Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods | Artikel Article | 2017 |
| 140 | | Katre, Ankita ; Carrete, Jesús ; Dongre, Bonny ; Madsen, Georg K. H. ; Mingo, Natalio | Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC | Artikel Article | 2017 |
| 141 | | Wang, Tao ; Carrete, Jesús ; van Roekeghem, Ambroise ; Mingo, Natalio ; Madsen, Georg K. H. | Ab initio phonon scattering by dislocations | Artikel Article | 2017 |
| 142 | | Madsen, Georg ; Katre, Ankita ; Bera, Chandran | Calculating the thermal conductivity of the silicon clathrates using the quasi-harmonic approximation | Artikel Article | 2016 |
| 143 | | Christensen, Sebastian ; Schmokel, Mette S. ; Borup, Kasper A. ; Madsen, Georg Kent Hellerup ; Mclntyre, Garry J. ; Capellii, Silvia C. ; Christensen, Mogens ; Iversen, B.Brummerstedt | Glass-like thermal conductivity gradually induced in thermoelectric Sr₈Ga₁₆Ge₃₀ clathrate by off-centered guest atoms | Artikel Article | 2016 |
| 144 | | Bhattacharya, Sandip ; Madsen, Georg K. H. | A novel p-type half-Heusler from high-throughput transport and defect calculations | Artikel Article | 2016 |
| 145 | | Stern, Robin ; Madsen, Georg K. H. | Ab-initio investigation of the anomalous phonon softening in FeSi | Artikel Article | 2016 |
| 146 | | Dewandre, Antoine ; Hellman, Olle ; Bhattacharya, Sandip ; Romero, Aldo H. ; Madsen, Georg K. H. ; Verstraete, Matthieu J. | Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles | Artikel Article | 2016 |
| 147 | | Madsen, Georg | New routes to thermoelectric half-Heusler compounds | Präsentation Presentation | 2016 |
| 148 | | Madsen, Georg | Green's function approach to thermal transport | Präsentation Presentation | 2016 |
| 149 | | Paschen, Silke ; Madsen, Georg ; Rosner, Martin ; Weidenkaff, A | Nanostructured Transition-Metal Clathrates and Clathrate-Oxide Nanocomposites | Präsentation Presentation | 2014 |
| 150 | | Schwarz, Karlheinz ; Blaha, Peter ; Laskowski, Robert ; Madsen, Georg | Overview of WIEN2k | Präsentation Presentation | 2003 |
| 151 | | Madsen, Georg ; Schwarz, Karlheinz ; Blaha, Peter ; Singh, D.J. | Magnetic inclusion compounds: The alkali-electro sodalites and rare-earth containing chlathrates | Präsentation Presentation | 2002 |
| 152 | | Madsen, Georg | Spin-orbit calculations with a p1/2 relativistic local orbital extension | Präsentation Presentation | 2002 |
| 153 | | Blaha, Peter ; Schwarz, Karlheinz ; Kvasnicka, D.F. ; Madsen, Georg ; Laskowski, Robert | Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k | Bericht Report | 2002 |
