Research

Publications

  1. 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)
  2. 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]
  3. 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).
  4. 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]
  5. 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]
  6. J. W. Smith and R. J. Saykally (2017). Soft X-ray Absorption Spectroscopy of Liquids and Solutions. Chem. Rev., 117, 13909-13934 [link]
  7. 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]
  8. 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]
  9. 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]
  10. 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

Invited Lectures

  1. D. Neumark. MURI Meeting OSU. Columbus, Ohio. November 16-17, 2017. “Attosecond Dynamics in Liquid Jets”
  2. D. Neumark. ACS SWRM 2017. Lubbock, Texas. October 29-November 1, 2017. “Electron Interactions with Nucleic Acid Constituently in Clusters and Liquid Jets” Keynote Lecture
  3. T. Head-Gordon. RESOLV Colloquium, Ruhr University. Bochum, Germany. October 25, 2017. “The Role of Interfaces for Water and Binary Systems under Confinement”
  4. T. Head-Gordon. WATOC 2017. Munich, Germany. August 27 – September 1, 2017. “New Methods and Models for Condensed Phase Simulations”
  5. E.R. Williams. 1st Advancing Mass Spectrometry for Biophysics and Structure. Ann Arbor, Michigan. July 27-August 2, 2017. “Mass, Mobility and MSN Measurements of Individual Ions with Charge Detection Mass Spectrometry”
  6. T. Head-Gordon. American Conference on Theoretical Chemistry (ACTC). Boston, Massachusetts. July 16 – 21, 2017. “Computational Methods and Models for Condensed Phase Simulation”
  7. E.R. Williams. 14th Uppsala Conference on Electron Capture and Transfer Dissociation Mass Spectrometry. Ithaca, New York. July 13-15, 2017. “Electrochemistry in the Gas Phase and In Solution”
  8. E.R. Williams. 10th International Conference on Chemical Kinetics. Chicago, Illinois. May 21-25, 2017. “Fast Reactions in Aqueous Nanodrops” Plenary Lecture
  9. E.R. Williams. 11th North American FT MS Conference. Key West, Florida. April 23-26, 2017. “Mass, Mobility and MSN Measurements of Individual Ions with Charge Detection Mass Spectrometry”
  10. T. Head-Gordon. ACS PHYS: Long Range Correlated Motions in Proteins. San Francisco, California. April 2-6, 2017. “The Role of Statistical Fluctuations and Electrostatics in the Improvements of De Novo Enzyme Catalysis”
  11. E.R. Williams. Pittcon. Chicago, Illinois. March 5-9, 2017. “The Transition of Native Biomolecules from Solution into the Gas Phase”
  12. E.R. Williams. Gordon Research Conference on Gaseous Ions: Structures, Energetics & Reactions. Ventura, California. February 17-21, 2017. “New Techniques for Studying Gaseous Ions”
  13. E.R. Williams. Gordon Research Seminar on Gaseous Ions. Ventura, California. February 11, 2017. “The Chemistry of Ions in Aqueous Nanodrops” Student-invited Speaker
  14. D. Neumark. MURI 2016 Meeting. Tucson, Arizona. November 13-15, 2016. “Femtosecond and Attosecond Dynamics in Liquid Jets”
  15. E.R. Williams. ASMS Asilomar Conference. Asilomar, California. October 14-18, 2016. “The Chemistry of Ions in Aqueous Nanodrops”
  16. E.R. Williams. Collaborative Research Center Conference on Cooperative Effects in Homo-and Heterometallic Complexes. Kaiserslautern, Germany. October 5-7, 2016. “The Chemistry of Ions in Aqueous Nanodrops” Keynote Lecture
  17. T. Head-Gordon. Annual EMLG-JMLG Meeting. Chania, Crete, Greece. September 11 – 16, 2016. “Polarizable Force Fields for Condensed Phase Simulation”
  18. D. Neumark. CECAM: Computational Methods for Modeling Multiply-Charged Droplets. Geneva, Switzerland. July 4-9, 2016. “Dynamics of Electron Solvation in Clusters and Liquid Jets”
  19. E.R. Williams. Department of Chemistry, University of Texas, Arlington. April 29, 2016. “New Insights into Molecular Structure and Ion Solvation From Mass Spectrometry”
  20. E.R. Williams. 12th European Fourier Transform Mass Spectrometry Workshop. Matera, Italy. April 5-8, 2016. “The Chemistry of Ions in Aqueous Nanodrops” Plenary Lecture
  21. T. Head-Gordon. CECAM: Beyond point charges: novel electrostatic developments in force fields. Lausanne, Switzerland. April 3-7, 2016. “Advanced Potential Energy Surfaces for Condensed Phase Simulation”
  22. E.R. Williams. ACS National Meeting. San Diego, California. March 13-17, 2016. “Evolution of Protein Structure in Electrospray Ionization: From Solution into the Gas Phase”
  23. E.R. Williams. Pittcon. Atlanta, Georgia. March 6-10, 2016. “Charge Detection Mass Spectrometry for Single Ions”
  24. E.R. Williams. Department of Chemistry, Florida International University. Miami, Florida. February 5, 2016. “New Insights into Molecular Structure and Ion Solvation From Mass Spectrometry”
  25. E.R. Williams. Gordon Research Conference on Molecular & Ionic Clusters. Ventura, California. January 17-22, 2016. “New Insights into Ion Solvation from Ions in Nanodrops”
  26. E.R. Williams. Pacifichem 2015 Meeting. Honolulu, Hawaii. December 19, 2015. “Supercharging and Activation of Proteins by Mass Spectrometry”
  27. E.R. Williams. Pacifichem 2015 Meeting. Honolulu, Hawaii. December 16, 2015. “Ion Hydration in Aqueous Nanodrops”
  28. E.R. Williams. Department of Chemistry, Washington University. St. Louis, Missouri. October 20, 2015. “New Insights into Molecular Structure and Ion Solvation From Mass Spectrometry”
  29. E.R. Williams. Department of Chemistry, University of California, Berkeley. October 6, 2015. “New Insights into Molecular Structure and Ion Solvation From Mass Spectrometry”
  30. D. Neumark. ISMB2015, XXVI edition of the International Symposium on Molecular Beams. Segovia, Spain. June 28-July 3, 2015. “Time-Resolved Radiation Chemistry:  Interaction of Excess Electrons with Nucleic Acid
    Constituents in Clusters and in Aqueous Solution”
  31. T. Head-Gordon. German Bunsen-Society for Physical Chemistry, Bunsentagung 2015. Ruhr-Universität Bochum, Germany. May 14-16, 2015 “Advanced Potential Energy Surfaces for Solvation”
  32. D. Neumark. University of Orsay. Paris, France. May 2015. “Time-Resolved Radiation Chemistry: Dynamics of Excess Electrons in Clusters and Liquid Jets”
  33. D. Neumark. Leipzig, Germany. April 2015. “Time-Resolved Radiation Chemistry: Dynamics of Excess Electrons in Clusters and Liquid Jets”
  34. T. Head-Gordon. Frontiers in Materials Science Lecture Series. Pacific Northwest National Laboratories. Jan. 26, 2015. “Advanced Potential Energy Surfaces for Condensed Phase Simulation”