Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory M Sparta, KJ Børve, VR Jensen Journal of the American Chemical Society 129 (27), 8487-8499, 2007 | 72 | 2007 |

B13+: A photodriven molecular Wankel engine J Zhang, AP Sergeeva, M Sparta, AN Alexandrova Angewandte Chemie International Edition 51 (34), 8512-8515, 2012 | 54 | 2012 |

Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ... Journal of chemical theory and computation 12 (10), 4778-4792, 2016 | 53 | 2016 |

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules M Sparta, D Toffoli, O Christiansen Theoretical Chemistry Accounts 123 (5-6), 413-429, 2009 | 50 | 2009 |

New formulation and implementation of vibrational self-consistent field theory MB Hansen, M Sparta, P Seidler, D Toffoli, O Christiansen Journal of chemical theory and computation 6 (1), 235-248, 2009 | 46 | 2009 |

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study M Sparta, C Riplinger, F Neese Journal of chemical theory and computation 10 (3), 1099-1108, 2014 | 39 | 2014 |

Vibrational coupled cluster response theory: A general implementation P Seidler, M Sparta, O Christiansen The Journal of chemical physics 134 (5), 054119, 2011 | 38 | 2011 |

The use of local orbitals in multireference calculations C Angeli, CJ Calzado, R Cimiraglia, S Evangelisti, N Guihéry, T Leininger, ... Molecular Physics 101 (9), 1389-1398, 2003 | 33 | 2003 |

Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway M Sparta, CE Valdez, AN Alexandrova Journal of molecular biology 425 (16), 3007-3018, 2013 | 29 | 2013 |

Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations M Sparta, MB Hansen, E Matito, D Toffoli, O Christiansen Journal of chemical theory and computation 6 (10), 3162-3175, 2010 | 25 | 2010 |

Hybrid dynamics simulation engine for metalloproteins M Sparta, D Shirvanyants, F Ding, NV Dokholyan, AN Alexandrova Biophysical journal 103 (4), 767-776, 2012 | 24 | 2012 |

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: Implementation and test calculations M Sparta, IM Høyvik, D Toffoli, O Christiansen The Journal of Physical Chemistry A 113 (30), 8712-8723, 2009 | 23 | 2009 |

How metal substitution affects the enzymatic activity of catechol-O-methyltransferase M Sparta, AN Alexandrova PLoS One 7 (10), e47172, 2012 | 21 | 2012 |

Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone D Toffoli, M Sparta, O Christiansen Molecular Physics 109 (5), 673-685, 2011 | 21 | 2011 |

The role of the flexible L43-S54 protein loop in the CcrA metallo-β-lactamase in binding structurally dissimilar β-lactam antibiotics CE Valdez, M Sparta, AN Alexandrova Journal of chemical theory and computation 9 (1), 730-737, 2012 | 20 | 2012 |

MidasCpp (molecular interactions, dynamics and simulation chemistry program package in C++) O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ... University of Aarhus, www. chem. au. dk/midas, 2016 | 12 | 2016 |

Structure and stability of networked metallofullerenes of the transition metals M Sparta, KJ Børve, VR Jensen The Journal of Physical Chemistry A 110 (41), 11711-11716, 2006 | 12 | 2006 |

Developments in the *n*‐electron valence state perturbation theoryC Angeli, S Borini, A Cavallini, M Cestari, R Cimiraglia, L Ferrighi, ... International journal of quantum chemistry 106 (3), 686-691, 2006 | 12 | 2006 |

Structure and stability of substitutional metallofullerenes of the first‐row transition metals M Sparta, VR Jensen, KJ B⊘ rve Fullerenes, Nanotubes, and Carbon Nonstructures 14 (2-3), 269-278, 2006 | 10 | 2006 |

MidasCpp (Molecular Interactions, Dynamics and Simulation Chemistry Program Package in C++), University of Aarhus, 2016 O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ... | 10 | |