Research

Publications

  1. Novelli, F. Sebastiani, C. Hoberg, L. Ruiz Pestana, K. C. Bennett, N. Stavrias, L. A.F.G. Van Der Meer, G. Schwaab, T. Head-Gordon, M. Havenith (2018). Molecular Alignment of Bulk Water: Observing a Giant THz Kerr Effect upon Librational Excitation. submitted [link].
  2. W. T. S. Cole, A. A. Sheikh, O. Yonder, R. S. Fellers, M. R. Viant, R. J. Saykally (2018). Terahertz VRT Spectroscopy of the Water Hexamer-d12 Prism: Dramatic Enhancement of Bifurcation Tunneling by Librational Excitation. J. Chem. Phys. (accepted)
  3. S. Belsare, V. Pattni, M. Heyden, and T. Head-Gordon (2018). Solvent entropy contributions to catalytic activity in designed and optimized Kemp Eliminases. J. Phys. Chem. B (Ken Dill Festschrift) [link]
  4. M. J. DiTucci,C. N. Stachl, and E. R. Williams (2018). “Long Distance Ion-Water Interactions in Aqueous Sulfate Nandrops Persist to Ambient Temperatures in the Upper Atmosphere” Chemical Science, (submitted).
  5. J. Thirman, E. Engelage, S. M. Huber, and M. Head-Gordon (2018). Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis. Phys. Chem. Chem. Phys. 20, 905-915 [link]
  6. W. T. S. Cole and R. J. Saykally (2017). Hydrogen bond network rearrangement dynamics in water clusters: Effect of intermolecular vibrational excitation on tunneling rates. J. Chem. Phys., 147, 064301 [link]
  7. J. W. Smith and R. J. Saykally (2017). Soft X-ray Absorption Spectroscopy of Liquids and Solutions. Chem. Rev., 117, 13909-13934 [link]
  8. M. J. DiTucci, F. Böhm, G. Schwaab, E. R. Williams, and M. Havenith (2017). Effects of Multivalent Hexacyanoferrates and Their Ion Pairs on Water Molecule Dynamics Measured with Terahertz Spectroscopy. Phys. Chem. Chem. Phys., 19, 7297-7306 [link]
  9. A. Esser*, S. Belsare*, D. Marx, and T. Head-Gordon (2017). Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. Phys. Chem. Chem. Phys., 19, 5579-5590 [link]
  10. L. R. Pestana, K. Kolluri, T. Head-Gordon, and L. Nielsen Lammers (2017). Direct exchange mechanism for interlayer ions in non-swelling clays. Environmental Science & Technology, 51, 393-400 [link]
  11. M. Elkins, H. Williams, and D. M. Neumark (2016). Isotope Effect on Hydrated Electron Relaxation Dynamics Studied with Time-Resolved Liquid Jet Photoelectron Spectroscopy. J. Chem. Phys., 144, 184503 [link]

* Equal contribution