Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum von Medders, Gregory R, Paesani, Francesco

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Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters von Babin, Volodymyr, Medders, Gregory R, Paesani, Francesco

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Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties von Medders, Gregory R, Babin, Volodymyr, Paesani, Francesco

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Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics von Medders, Gregory R, Paesani, Francesco

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Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase von Babin, Volodymyr, Medders, Gregory R, Paesani, Francesco

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A Critical Assessment of Two-Body and Three-Body Interactions in Water von Medders, Gregory R, Babin, Volodymyr, Paesani, Francesco

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Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model von Gartner, Thomas E, Hunter, Kelly M, Lambros, Eleftherios, Caruso, Alessandro, Riera, Marc, Medders, Gregory R, Panagiotopoulos, Athanassios Z, Debenedetti, Pablo G, Paesani, Francesco

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On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water von Medders, Gregory R, Paesani, Francesco

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Water Dynamics in Metal–Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy von Medders, Gregory R, Paesani, Francesco

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On the representation of many-body interactions in water von Medders, Gregory R, Götz, Andreas W, Morales, Miguel A, Bajaj, Pushp, Paesani, Francesco

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Many-Body Convergence of the Electrostatic Properties of Water von Medders, Gregory R, Paesani, Francesco

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Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients von Bellonzi, Nicole, Medders, Gregory R., Epifanovsky, Evgeny, Subotnik, Joseph E.

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Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework von Medders, Gregory R, Alguire, Ethan C, Jain, Amber, Subotnik, Joseph E

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Cancer chemotherapeutic agents as human teratogens von Selig, Brady P., Furr, James R., Huey, Ryan W., Moran, Colin, Alluri, Vinod N., Medders, Gregory R., Mumm, Christina D., Hallford, H. Gene, Mulvihill, John J.

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Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model von Gartner, Thomas E., Hunter, Kelly M., Lambros, Eleftherios, Caruso, Alessandro, Riera, Marc, Medders, Gregory R., Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Paesani, Francesco

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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 von Chen, Hsing-Ta, Chen, Junhan, Cofer-Shabica, D. Vale, Zhou, Zeyu, Athavale, Vishikh, Medders, Gregory, Menger, Maximilian F. S. J., Subotnik, Joseph E., Jin, Zuxin

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On the representation of many-body interactions in water von Medders, Gregory, Gotz, Andreas, Morales, Miguel A., Bajaj, Pushp, Paesani, Francesco

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On the representation of many-body interactions in water von Medders, Gregory R., Gotz, Andreas W., Morales, Miguel A., Bajaj, Pushp, Paesani, Francesco

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Potential energy surfaces of the first three singlet states of CH 3 Cl von Granucci, Giovanni, Medders, Gregory, Velasco, Ana Maria

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Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients von Bellonzi, Nicole, Medders, Gregory, Epifanovsky, Evgeny, Subotnik, Joseph E

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