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 | 247 | 2016 |

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 | 108 | 2007 |

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, 413-429, 2009 | 84 | 2009 |

Photo-driven Molecular Wankel Engine B J Zhang, AP Sergeeva, M Sparta, AN Alexandrova arXiv preprint arXiv:1204.2505, 2012 | 77 | 2012 |

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, 2010 | 77 | 2010 |

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 | 74 | 2014 |

Vibrational coupled cluster response theory: A general implementation P Seidler, M Sparta, O Christiansen The Journal of chemical physics 134 (5), 2011 | 61 | 2011 |

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 | 47 | 2010 |

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 | 42 | 2013 |

Multilevel approaches within the local pair natural orbital framework M Sparta, M Retegan, P Pinski, C Riplinger, U Becker, F Neese Journal of chemical theory and computation 13 (7), 3198-3207, 2017 | 40 | 2017 |

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 | 40 | 2003 |

Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory G Bistoni, I Polyak, M Sparta, W Thiel, F Neese Journal of Chemical Theory and Computation 14 (7), 3524-3531, 2018 | 39 | 2018 |

Hybrid dynamics simulation engine for metalloproteins M Sparta, D Shirvanyants, F Ding, NV Dokholyan, AN Alexandrova Biophysical journal 103 (4), 767-776, 2012 | 37 | 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 | 37 | 2011 |

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 | 37 | 2009 |

How metal substitution affects the enzymatic activity of catechol-O-methyltransferase M Sparta, AN Alexandrova Public Library of Science 7 (10), e47172, 2012 | 35 | 2012 |

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, 2013 | 23 | 2013 |

MidasCpp (molecular interactions, dynamics and simulation chemistry program package in C++) O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ... University of Aarhus,, 2016 | 17 | 2016 |

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 | 17 | 2006 |

Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex D Toffoli, M Sparta, O Christiansen Chemical Physics Letters 510 (1-3), 36-41, 2011 | 15 | 2011 |