CalSolv Research


  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 (2020). Molecular Alignment of Bulk Water: Observing a Giant THz Kerr Effect upon Librational Excitation. submitted [link].
  2.  B. A. Erickson, Z. N. Heim, E. Pieri, E. Liu, T. J. Martinez, and D. M. Neumark (2019). Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy. J. Phys. Chem A. 123, 10676 [link].
  3.  M. Loipersberger, J. Lee, Y. Mao, A.K. Das, K. Ikeda, J. Thirman, T. Head-Gordon and M. Head-Gordon (2019). “Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2−• and Pyridine and Imidazole”, J. Phys. Chem. A 123, 9621−9633 [link].
  4. M. Loipersberger, Y. Mao and M. Head-Gordon (2020). Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties”,  J. Chem. Theory Comput. 16, 1073−1089 [link]
  5. Xia, Z.; Williams, E. R. (2019) Effects of Droplet Lifetime on Where Ions are Formed in Electrospray Ionization Analyst 144, 237-248. [link].
  6. Cole, W. T. S., Wei, H., Nguyen, S. C., Harris, C. B., Miller, D. J., Saykally, R. J. (2019) Dynamics of Micropollutant Adsorption to Polystyrene Surfaces Probed by Angle-Resolved Second Harmonic Scattering J. Phys. Chem. C, 123 (23), 14362-14369 [link].
  7. H. L. Williams, B. A. Erickson, D. M. Neumark (2018). Time-resolved photoelectron spectroscopy of adenosine and adenosine monophosphate photodeactivation dynamics in water microjets”  J. Chem. Phys.  148, 194303.[link]
  8. Cole, W. T. S., Yönder, Ö., Sheikh, A. A., Fellers, R. S., Viant, M. R., Saykally, R. J., Farrell, J. D., Wales, D. J. (2018). Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics J. Phys. Chem. A, 122 (37), 7421-7426, [link]
  9. Mukhopadhyay, A., Xantheas, A. S., Saykally, R. J. (2018) The water dimer II: Theoretical investigations Chem. Phys. Lett., 700, 163-175. [link]
  10. 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.  148, 094301 [link]
  11. 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) 122(21):5300-5307 [link]
  12. 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, 9, 3970-3977 [link].
  13. 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]
  14. 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]
  15. J. W. Smith and R. J. Saykally (2017). Soft X-ray Absorption Spectroscopy of Liquids and Solutions. Chem. Rev., 117, 13909-13934 [link]
  16. 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]
  17. 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]
  18. 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]
  19. 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