Gregory R. Medders

Most-cited papers

1. Development of a "First Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters.

   V. Babin, Gregory R. Medders, F. Paesani

   2014Journal of Chemical Theory and Computation401 citations

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2. Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties.

   Gregory R. Medders, V. Babin, F. Paesani

   2014Journal of Chemical Theory and Computation367 citations

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3. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics.

   Gregory R. Medders, F. Paesani

   2015Journal of Chemical Theory and Computation230 citations

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4. Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum.

   Gregory R. Medders, F. Paesani

   2016Journal of the American Chemical Society189 citations Open access

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5. Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase.

   V. Babin, Gregory R. Medders, F. Paesani

   2012Journal of Physical Chemistry Letters144 citations Open access

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6. A Critical Assessment of Two-Body and Three-Body Interactions in Water.

   Gregory R. Medders, V. Babin, F. Paesani

   2012Journal of Chemical Theory and Computation141 citations Open access

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7. On the representation of many-body interactions in water.

   Gregory R. Medders, A. Götz, M. Morales, P. Bajaj +1 more

   2015Journal of Chemical Physics88 citations Open access

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8. Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model.

   Thomas E. Gartner, Kelly M. Hunter, Eleftherios Lambros, A. Caruso +5 more

   2022Journal of Physical Chemistry Letters52 citations Open access

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9. Cancer chemotherapeutic agents as human teratogens.

   Brady P. Selig, J. Furr, R. Huey, C. Moran +5 more

   2012Birth defects research. Clinical and molecular teratology48 citations

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10. Water Dynamics in Metal-Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy.

    Gregory R. Medders, F. Paesani

    2014Journal of Physical Chemistry Letters44 citations

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11. On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water.

    Gregory R. Medders, F. Paesani

    2015Journal of Chemical Physics38 citations

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12. Many-Body Convergence of the Electrostatic Properties of Water.

    Gregory R. Medders, F. Paesani

    2013Journal of Chemical Theory and Computation33 citations

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13. Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework.

    Gregory R. Medders, Ethan C Alguire, Amber Jain, J. Subotnik

    2017Journal of Physical Chemistry A18 citations Open access

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14. Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients.

    Nicole Bellonzi, Gregory R. Medders, E. Epifanovsky, J. Subotnik

    2018Journal of Chemical Physics17 citations Open access

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15. Potential energy surfaces of the first three singlet states of CH3Cl

    G. Granucci, Gregory R. Medders, A. M. Velasco

    201013 citations

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16. 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.

    Hsing-Ta Chen, Junhan Chen, D. V. Cofer-Shabica, Ze-Yu Zhou +5 more

    2021Journal of Chemical Theory and Computation8 citations Open access

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17. The Anomalies and Local Structure of Liquid Water from Many-Body Molecular Dynamics Simulations

    Thomas E. Gartner, Kelly M. Hunter, Eleftherios Lambros, A. Caruso +5 more

    20212 citations Open access

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18. Development of "first principles" methods for modeling vibrational spectra in condensed phases

    Gregory R Medders

    20150 citations

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19. JCP Special Topic: Multidimensional Spectroscopy

    S. Mukamel, H. Bakker, Junichi Ono, S. Takada +3 more

    20150 citations

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20. Kinetics of the remediation of Arsenic-contaminated groundwater using nanoscale magnetite particles

    P. Hari, A. Isley, Gregory R. Medders, Gordon H. Purser

    20070 citations

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