| LoGAN: Local generative adversarial network for novel structure prediction P Kovács, E Heid, GKH Madsen | | 2024 |
| Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches R Wanzenböck, F Buchner, P Kovács, GKH Madsen, J Carrete Computer Physics Communications 297, 109065, 2024 | | 2024 |
| Electron-Induced Nonmonotonic Pressure Dependence of the Lattice Thermal Conductivity of -TaN A Kundu, Y Chen, X Yang, F Meng, J Carrete, M Kabir, GKH Madsen, W Li Physical Review Letters 132 (11), 116301, 2024 | | 2024 |
| Thermal conductivity reduction in highly-doped cubic SiC by phonon-defect and phonon-electron scattering G Pang, F Meng, Y Chen, A Katre, J Carrete, B Dongre, GKH Madsen, ... Materials Today Physics, 101346, 2024 | 1 | 2024 |
| Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS2 and WS2 Monolayers S Mahendran, J Carrete, A Isacsson, GKH Madsen, P Erhart The Journal of Physical Chemistry C, 2024 | | 2024 |
| Machine learning boosted study of the thermal conductivity of Janus PtSTe van der Waals heterostructures L Pan, J Carrete, Z Wang, GKH Madsen Physical Review B 109 (3), 035417, 2024 | 1 | 2024 |
| Supplemental Material: Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS2 and WS2 monolayers S Mahendran, J Carrete, A Isacsson, GKH Madsen, P Erhart American Chemical Society, 2024 | | 2024 |
| Electron-Induced Nonmonotonic Pressure Dependence of the Lattice Thermal Conductivity of¿-TaN A Kundu, Y Chen, X Yang, GKH Madsen, M Kabir, W Li, J Carrete, F Meng Phys. rev. lett., 2024 | | 2024 |
| Supplementary Information for Electron-induced nonmonotonic pressure dependence of the lattice thermal conductivity of θ-TaN A Kundu, Y Chen, X Yang, F Meng, J Carrete, M Kabir, GKH Madsen, W Li American Physical Society, 2024 | | 2024 |
| Supplemental Material: Machine-learning-boosted ab-initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures L Pan, J Carrete, Z Wang, GKH Madsen American Physical Society, 2024 | | 2024 |
| How to verify the precision of density-functional-theory implementations via reproducible and universal workflows E Bosoni, L Beal, M Bercx, P Blaha, S Blügel, J Bröder, M Callsen, ... Nature Reviews Physics 6 (1), 45-58, 2024 | 9 | 2024 |
| Origin of the success of mGGAs for bandgaps P Kovács, P Blaha, GKH Madsen The Journal of Chemical Physics 159 (24), 2023 | | 2023 |
| Neural-network force field backed nested sampling: Study of the silicon phase diagram N Unglert, J Carrete, LB Pártay, GKH Madsen Physical Review Materials 7 (12), 123804, 2023 | | 2023 |
| Errors and Uncertainty in Machine Learning Models EC Heid, C McGill, F Vermeire, WH Green, GKH Madsen | | 2023 |
| Electron‐Passing Neural Networks J Schörghuber, J Carrete Montana, GKH Madsen # PLACEHOLDER_PARENT_METADATA_VALUE#, 2023 | | 2023 |
| Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations S Bichelmaier, J Carrete, GKH Madsen International Journal of Quantum Chemistry 123 (11), e27095, 2023 | 4 | 2023 |
| Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning J Carrete, H Montes-Campos, R Wanzenböck, E Heid, GKH Madsen The Journal of Chemical Physics 158 (20), 2023 | 15 | 2023 |
| Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia S Bichelmaier, J Carrete, R Wanzenböck, F Buchner, GKH Madsen Physical Review B 107 (18), 184111, 2023 | 2 | 2023 |
| Predicting platinum adatom geometries on hematite for single-atom catalysis F Buchner, R Wanzenböck, J Carrete Montana, GKH Madsen | | 2023 |
| Neural-Network-Based Nested Sampling for Efficient Exploration of Configuration Space: A Silicon Case Study N Unglert, J Carrete Montana, LB Pártay, GKH Madsen | | 2023 |
P BlahaMaterials Chemistry, TU ViennaVerified email at theochem.tuwien.ac.at
