| 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 | 452 | 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 | 406 | 2014 |
| 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 | 261 | 2015 |
| 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 | 218 | 2016 |
| 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 | 174 | 2012 |
| 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 | 171 | 2013 |
| 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 | 111 | 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 | 53 | 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 | 44 | 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 | 37 | 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 | 22 | 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 | 18 | 2019 |
| Methods to calculate electronic excited-state dynamics for molecules on large metal clusters with many states: Ensuring fast overlap calculations and a robust choice of phase HT Chen, J Chen, DV Cofer-Shabica, Z Zhou, V Athavale, G Medders, ... Journal of Chemical Theory and Computation 18 (6), 3296-3307, 2022 | 11 | 2022 |
| 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 | 11 | 2010 |
| Development of "first principles" methods for modeling vibrational spectra in condensed phases GR Medders | | 2015 |