Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 686 | 2019 |

Machine learning approaches toward orbital-free density functional theory: Simultaneous training on the kinetic energy density functional and its functional derivative R Meyer, M Weichselbaum, AW Hauser Journal of chemical theory and computation 16 (9), 5685-5694, 2020 | 75 | 2020 |

Geometry optimization using Gaussian process regression in internal coordinate systems R Meyer, AW Hauser The Journal of chemical physics 152 (8), 2020 | 53 | 2020 |

Stability of core–shell nanoparticles for catalysis at elevated temperatures: Structural inversion in the Ni–Au system observed at atomic resolution M Schnedlitz, M Lasserus, R Meyer, D Knez, F Hofer, WE Ernst, ... Chemistry of Materials 30 (3), 1113-1120, 2018 | 44 | 2018 |

Femtosecond photoexcitation dynamics inside a quantum solvent B Thaler, S Ranftl, P Heim, S Cesnik, L Treiber, R Meyer, AW Hauser, ... Nature communications 9 (1), 4006, 2018 | 32 | 2018 |

Machine learning in computational chemistry: An evaluation of method performance for nudged elastic band calculations R Meyer, KS Schmuck, AW Hauser Journal of Chemical Theory and Computation 15 (11), 6513-6523, 2019 | 26 | 2019 |

Vibronic transitions in the alkali-metal (Li, Na, K, Rb)–alkaline-earth-metal (Ca, Sr) series: A systematic analysis of de-excitation mechanisms based on the graphical mapping … JV Pototschnig, R Meyer, AW Hauser, WE Ernst Physical Review A 95 (2), 022501, 2017 | 26 | 2017 |

A transferable recommender approach for selecting the best density functional approximations in chemical discovery C Duan, A Nandy, R Meyer, N Arunachalam, HJ Kulik Nature Computational Science 3 (1), 38-47, 2023 | 14 | 2023 |

Chiral separation via molecular sieving: a computational screening of suitable functionalizations for nanoporous graphene SM Fruehwirth, R Meyer, AW Hauser ChemPhysChem 19 (18), 2331-2339, 2018 | 10 | 2018 |

Ligand additivity relationships enable efficient exploration of transition metal chemical space N Arunachalam, S Gugler, MG Taylor, C Duan, A Nandy, JP Janet, ... The Journal of Chemical Physics 157 (18), 2022 | 8 | 2022 |

Conservation of Hot Thermal Spin–Orbit Population of ^{2}P Atoms in a Cold Quantum Fluid EnvironmentB Thaler, R Meyer, P Heim, S Ranftl, JV Pototschnig, AW Hauser, M Koch, ... The Journal of Physical Chemistry A 123 (18), 3977-3984, 2019 | 7 | 2019 |