Siesta: Recent developments and applications A García, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ... The Journal of chemical physics 152 (20), 2020 | 347 | 2020 |

Accurate and efficient linear scaling DFT calculations with universal applicability S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ... Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015 | 160 | 2015 |

Metrics for measuring distances in configuration spaces A Sadeghi, SA Ghasemi, B Schaefer, S Mohr, MA Lill, S Goedecker The Journal of chemical physics 139 (18), 2013 | 160 | 2013 |

Challenges in large scale quantum mechanical calculations LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017 | 147 | 2017 |

Daubechies wavelets for linear scaling density functional theory S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ... The Journal of chemical physics 140 (20), 2014 | 133 | 2014 |

Efficient moves for global geometry optimization methods and their application to binary systems M Sicher, S Mohr, S Goedecker The Journal of chemical physics 134 (4), 2011 | 86 | 2011 |

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ... The Journal of chemical physics 152 (19), 2020 | 82 | 2020 |

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways B Schaefer, S Mohr, M Amsler, S Goedecker The Journal of chemical physics 140 (21), 2014 | 49 | 2014 |

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library S Mohr, W Dawson, M Wagner, D Caliste, T Nakajima, L Genovese Journal of Chemical Theory and Computation 13 (10), 4684-4698, 2017 | 39 | 2017 |

The CECAM electronic structure library and the modular software development paradigm MJT Oliveira, N Papior, Y Pouillon, V Blum, E Artacho, D Caliste, ... The Journal of chemical physics 153 (2), 2020 | 28 | 2020 |

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms R Schade, T Kenter, H Elgabarty, M Lass, O Schütt, A Lazzaro, H Pabst, ... Parallel Computing 111, 102920, 2022 | 27 | 2022 |

Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis S Mohr, M Masella, LE Ratcliff, L Genovese Journal of chemical theory and computation 13 (9), 4079-4088, 2017 | 26 | 2017 |

Complexity reduction in density functional theory calculations of large systems: system partitioning and fragment embedding W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese Journal of Chemical Theory and Computation 16 (5), 2952-2964, 2020 | 24 | 2020 |

Linear scaling DFT calculations for large tungsten systems using an optimized local basis S Mohr, M Eixarch, M Amsler, MJ Mantsinen, L Genovese Nuclear Materials and Energy 15, 64-70, 2018 | 24 | 2018 |

Fragment approach to constrained density functional theory calculations using Daubechies wavelets LE Ratcliff, L Genovese, S Mohr, T Deutsch The Journal of Chemical Physics 142 (23), 2015 | 19 | 2015 |

A structured approach to performance analysis M Wagner, S Mohr, J Giménez, J Labarta Tools for High Performance Computing 2017: Proceedings of the 11th …, 2019 | 18 | 2019 |

Molecular simulations of surfactant adsorption on iron oxide from hydrocarbon solvents PN Acero, S Mohr, M Bernabei, C Fernández, B Dominguez, JP Ewen Langmuir 37 (50), 14582-14596, 2021 | 14 | 2021 |

Boron aggregation in the ground states of boron-carbon fullerenes S Mohr, P Pochet, M Amsler, B Schaefer, A Sadeghi, L Genovese, ... Physical Review B 89 (4), 041404, 2014 | 14 | 2014 |

Thermal and oxidation stability of TixW1− x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy C Kalha, S Bichelmaier, NK Fernando, JV Berens, PK Thakur, TL Lee, ... Journal of Applied Physics 129 (19), 2021 | 11 | 2021 |

A massively parallel algorithm for the approximate calculation of inverse p-th roots of large sparse matrices M Lass, S Mohr, H Wiebeler, TD Kühne, C Plessl Proceedings of the Platform for Advanced Scientific Computing Conference, 1-11, 2018 | 11 | 2018 |