Similarities and differences between cobalamins and cobaloximes. Accurate structural determination of methylcobalamin and of LiCl-and KCl-containing cyanocobalamins by … L Randaccio, M Furlan, S Geremia, M Šlouf, I Srnova, D Toffoli Inorganic chemistry 39 (15), 3403-3413, 2000 | 148 | 2000 |

Convergence of the multicenter B-spline DFT approach for the continuum D Toffoli, M Stener, G Fronzoni, P Decleva Chemical physics 276 (1), 25-43, 2002 | 145 | 2002 |

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), 413-429, 2009 | 74 | 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, 2010 | 67 | 2010 |

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates D Toffoli, J Kongsted, O Christiansen The Journal of chemical physics 127 (20), 204106, 2007 | 63 | 2007 |

Time dependent density functional photoionization of CH4, NH3, H2O and HF M Stener, G Fronzoni, D Toffoli, P Decleva Chemical Physics 282 (3), 337-351, 2002 | 50 | 2002 |

Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of D Toffoli, RR Lucchese, M Lebech, JC Houver, D Dowek The Journal of chemical physics 126 (5), 054307, 2007 | 48 | 2007 |

Insights into surface–adsorbate interactions in corrosion inhibition processes at the molecular level M Özcan, D Toffoli, H Üstünel, İ Dehri Corrosion science 80, 482-486, 2014 | 42 | 2014 |

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 | 41 | 2010 |

Recent advances in molecular photoionization by density functional theory based approaches M Stener, D Toffoli, G Fronzoni, P Decleva Theoretical Chemistry Accounts 117 (5), 943-956, 2007 | 40 | 2007 |

Application of the relativistic time-dependent density functional theory to the photoionization of xenon D Toffoli, M Stener, P Decleva Journal of Physics B: Atomic, Molecular and Optical Physics 35 (5), 1275, 2002 | 39 | 2002 |

Valence and core photoemission in M@ C60 (M= Be, Mg, Ca) M Stener, G Fronzoni, D Toffoli, P Colavita, S Furlan, P Decleva Journal of Physics B: Atomic, Molecular and Optical Physics 35 (6), 1421, 2002 | 37 | 2002 |

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids E Matito, D Toffoli, O Christiansen The Journal of chemical physics 130 (13), 134104, 2009 | 36 | 2009 |

First-Principles Investigation of NO_{x} and SO_{x} Adsorption on Anatase-Supported BaO and Pt OverlayersR Hummatov, O Gülseren, E Ozensoy, D Toffoli, H Üstünel The Journal of Physical Chemistry C 116 (10), 6191-6199, 2012 | 33 | 2012 |

Time dependent density functional study of the photoionization dynamics of M Stener, D Toffoli, G Fronzoni, P Decleva The Journal of chemical physics 124 (11), 114306, 2006 | 33 | 2006 |

Electronic Properties of the Axial Co−C and Co−S Bonds in B_{12} Systems − A Density Functional StudyL Randaccio, S Geremia, M Stener, D Toffoli, E Zangrando European Journal of Inorganic Chemistry 2002 (1), 93-103, 2002 | 32 | 2002 |

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 | 31 | 2011 |

A Multichannel Least-Squares B-Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration–Interaction Singles Approximation D Toffoli, P Decleva Journal of Chemical Theory and Computation 12 (10), 4996-5008, 2016 | 30 | 2016 |

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: Implementation and test calculations M Sparta, IM Hřyvik, D Toffoli, O Christiansen The Journal of Physical Chemistry A 113 (30), 8712-8723, 2009 | 29 | 2009 |

Chirality in bare and ligand-protected metal nanoclusters JJ Pelayo, I Valencia, AP García, L Chang, M López, D Toffoli, M Stener, ... Advances in Physics: X 3 (1), 1509727, 2018 | 28 | 2018 |