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), 204110, 2014 | 90 | 2014 |

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), 184118, 2013 | 88 | 2013 |

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 | 64 | 2015 |

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), 044106, 2011 | 64 | 2011 |

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 | 42 | 2017 |

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), 214102, 2014 | 31 | 2014 |

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), 234105, 2015 | 13 | 2015 |

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 | 12 | 2017 |

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis LG Stephan Mohr, Michel Masella, Laura E. Ratcliff Journal of Chemical Theory and Computation 13, 4079–4088, 2017 | 10 | 2017 |

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 | 8 | 2014 |

Linear scaling DFT calculations for large Tungsten systems using an optimized local basis LG Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen Nuclear Materials and Energy 15, 64-70, 2017 | 7* | 2017 |

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices M Lass, S Mohr, TD Kühne, C Plessl arXiv preprint arXiv:1710.10899, 2017 | 3 | 2017 |

Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions S Mohr, M Masella, LE Ratcliff, L Genovese arXiv preprint arXiv:1703.06906, 2017 | 2 | 2017 |

First report on code profiling and bottleneck identification, structured plan of forward activities C Cavazzoni, F Affinito, C Uliana Alekseeva, AD Cardoso, P Delugas, ... Deliverable D4 2, 0 | 1 | |

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 arXiv preprint arXiv:1911.08699, 2019 | | 2019 |

Towards Paradigm Shifts in Electronic Structure Calculation for Large Systems: Wavelets, Fragments and Advanced Treatments of Excited States L Ratcliff, S Mohr, T Deutsch, L Genovese APS Meeting Abstracts, 2019 | | 2019 |

A Structured Approach to Performance Analysis M Wagner, S Mohr, J Giménez, J Labarta International Workshop on Parallel Tools for High Performance Computing, 1-15, 2017 | | 2017 |

Minima Hopping Accelerated Path Search: An Efficient Method for Finding Complex Chemical Reaction Pathways B Schaefer, S Mohr, M Amsler, S Goedecker database 13, 15, 0 | | |