Non-Born–Oppenheimer calculations of atoms and molecules M Cafiero, S Bubin, L Adamowicz Physical Chemistry Chemical Physics 5 (8), 1491-1501, 2003 | 169 | 2003 |

Non-Born-Oppenheimer variational calculations of atoms and molecules with explicitly correlated Gaussian basis functions S Bubin, M Cafiero, L Adamowicz Advances in Chemical Physics 131, 377-476, 2005 | 112 | 2005 |

Molecular structure in non-Born–Oppenheimer quantum mechanics M Cafiero, L Adamowicz Chemical physics letters 387 (1-3), 136-141, 2004 | 78 | 2004 |

Nonadiabatic calculations of the dipole moments of LiH and LiD M Cafiero, L Adamowicz Physical review letters 88 (3), 033002, 2002 | 59 | 2002 |

Non-Born-Oppenheimer Isotope Effects on the Polarizabilities of H 2 M Cafiero, L Adamowicz Physical review letters 89 (7), 073001, 2002 | 54 | 2002 |

Non-Born–Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions M Cafiero, L Adamowicz The Journal of chemical physics 116 (13), 5557-5564, 2002 | 34 | 2002 |

Aromatic interactions in the binding of ligands to HMGCoA reductase EA Kee, MC Livengood, EE Carter, M McKenna, M Cafiero The Journal of Physical Chemistry B 113 (44), 14810-14815, 2009 | 30 | 2009 |

Examination of tyrosine/adenine stacking interactions in protein complexes KL Copeland, SJ Pellock, JR Cox, ML Cafiero, GS Tschumper The Journal of Physical Chemistry B 117 (45), 14001-14008, 2013 | 26 | 2013 |

Non–Born–Oppenheimer calculations of the ground state of H_{3}M Cafiero, L Adamowicz International Journal of Quantum Chemistry 107 (14), 2679-2686, 2007 | 25 | 2007 |

Accurate Born–Oppenheimer calculations of the low‐lying *c*^{3}Σ and *a*^{3}Σ excited states of helium dimerM Pavanello, M Cafiero, S Bubin, L Adamowicz International Journal of Quantum Chemistry 108 (12), 2291-2298, 2008 | 21 | 2008 |

Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene A Godfrey‐Kittle, M Cafiero International journal of quantum chemistry 106 (9), 2035-2043, 2006 | 20 | 2006 |

Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD M Cafiero, L Adamowicz, M Duran, JM Luis Journal of Molecular Structure: THEOCHEM 633 (2-3), 113-122, 2003 | 20 | 2003 |

Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic … DJ Bigler, LW Peterson, M Cafiero Computational and Theoretical Chemistry 1051, 79-92, 2015 | 19 | 2015 |

Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians M Cafiero, L Adamowicz Chemical physics letters 335 (5-6), 404-408, 2001 | 18 | 2001 |

Non-Born–Oppenheimer molecular structure and one-particle densities for M Cafiero, L Adamowicz The Journal of chemical physics 122 (18), 184305, 2005 | 17 | 2005 |

Analytical gradients for Singer's multicenter *n*‐electron explicitly correlated GaussiansM Cafiero, L Adamowicz International Journal of Quantum Chemistry 82 (4), 151-159, 2001 | 16 | 2001 |

Design, modeling and synthesis of 1, 2, 3-triazole-linked nucleoside-amino acid conjugates as potential antibacterial agents SN Malkowski, CF Dishuck, GG Lamanilao, CP Embry, CS Grubb, ... Molecules 22 (10), 1682, 2017 | 13 | 2017 |

A correlation functional for use with exact exchange in Kohn–Sham density functional theory M Cafiero Chemical physics letters 418 (1-3), 126-131, 2006 | 13 | 2006 |

Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site AK Hatstat, M Morris, LW Peterson, M Cafiero Computational and Theoretical Chemistry 1078, 146-162, 2016 | 12 | 2016 |

Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidase K Van Sickle, LM Culberson, JL Holzmacher, M Cafiero International Journal of Quantum Chemistry 107 (6), 1523-1531, 2007 | 12 | 2007 |