Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters V Babin, GR Medders, F Paesani Journal of Chemical Theory and Computation 10 (4), 1599-1607, 2014 | 230 | 2014 |

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties GR Medders, V Babin, F Paesani Journal of Chemical Theory and Computation 10 (8), 2906-2910, 2014 | 220 | 2014 |

A critical assessment of two-body and three-body interactions in water GR Medders, V Babin, F Paesani Journal of Chemical Theory and Computation 9 (2), 1103-1114, 2013 | 134 | 2013 |

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics GR Medders, F Paesani Journal of Chemical Theory and Computation 11 (3), 1145-1154, 2015 | 133 | 2015 |

Toward a universal water model: First principles simulations from the dimer to the liquid phase V Babin, GR Medders, F Paesani The Journal of Physical Chemistry Letters 3 (24), 3765-3769, 2012 | 128 | 2012 |

Dissecting the molecular structure of the air/water interface from quantum simulations of the sum-frequency generation spectrum GR Medders, F Paesani Journal of the American Chemical Society 138 (11), 3912-3919, 2016 | 119 | 2016 |

On the representation of many-body interactions in water GR Medders, AW Götz, MA Morales, P Bajaj, F Paesani The Journal of Chemical Physics 143 (10), 104102, 2015 | 80 | 2015 |

Water Dynamics in Metal–Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy GR Medders, F Paesani The Journal of Physical Chemistry Letters 5 (16), 2897-2902, 2014 | 41 | 2014 |

On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water GR Medders, F Paesani The Journal of Chemical Physics 142 (21), 212411, 2015 | 29 | 2015 |

Many-body convergence of the electrostatic properties of water GR Medders, F Paesani Journal of Chemical Theory and Computation 9 (11), 4844-4852, 2013 | 26 | 2013 |

Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework GR Medders, EC Alguire, A Jain, JE Subotnik The Journal of Physical Chemistry A 121 (7), 1425-1434, 2017 | 9 | 2017 |

Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients N Bellonzi, GR Medders, E Epifanovsky, JE Subotnik The Journal of Chemical Physics 150 (1), 014106, 2019 | 8 | 2019 |

Potential energy surfaces of the first three singlet states of CH3Cl G Granucci, G Medders, AM Velasco Chemical Physics Letters 500 (4-6), 202-206, 2010 | 8 | 2010 |

Development of "first principles" methods for modeling vibrational spectra in condensed phases GR Medders | | 2015 |