The University of Chicago

Xinyou Ma

Postdoctoral Scholar
Department of Chemistry, The University of Chicago

xinyouma@uchicago.edu

Xinyou received his B.S. degree in Chemistry from Beijing University of Chemical Technology, China in 2011 and Ph.D. Degree in Chemistry from Texas Tech University in 2018. During his Ph.D. study, he worked on chemical dynamics simulation under the supervision of Dr. Bill Hase. His research focused on gas phase ion-molecular reaction and interactions including 1) non-RRKM dynamics using classical and quasi-classical trajectory simulation, 2) anharmonic spectroscopy with semiclassical theory, 3) anharmonic intermolecular vibrational density of states using Monte Carlo simulation, 4) rotational and vibrational effects vibrational mode coupling, 5) development a particle swarm optimization method for fast fitting analytic PES.

Publications

  1. Ma, X.; Paul, A. K.; Hase, W. L. Chemical Dynamics Simulations of Benzene Dimer Dissociation. J. Phys. Chem. A, 2015, 119, 6631-6640.
  2. Xie, J.*; Ma, X.*; Zhang, J.; Hierl, P. M.; Viggiano, A. A.; Hase, W. L. Effect of Microsolvation on the OH−(H2O)n + CH3I Rate Constant. Comparison of Experiment and Calculations for OH−(H2O)2 + CH3I. Int. J. Mass Spectrom., 2017, 418, 122-129. (*: Equal contribution.)
  3. Yang, L.; Zhang, J.; Xie, J.; Ma, X.; Zhang, L.; Zhao, C.; Hase, W. L. Competing E2 and SN2 Mechanisms for the F– + CH3CH2I Reaction. J. Phys. Chem. A, 2017, 121, 1078-1085.
  4. Pratihar, S.; Ma, X.; Homayoon, Z.; Barnes, G. L.; Hase, W. L. Direct Chemical Dynamics Simulation. J. Am. Chem. Soc., 2017, 139, 3570-3590.
  5. Ma, X.; Hase, W. L. Perspective: Chemical Dynamics Simulations of Non-Statistical Reaction Dynamics. Phil. Trans. R. Soc. A, 2017, 375, 20160204.
  6. Ma, Y.-T.; Ma, X.; Li, A.; Guo, H.; Yang, L.; Zhang, J.; Hase, W. L. Potential Energy Surface Stationary Points and Dynamics of the F− + CH3I Double Inversion Mechanism. Phys. Chem. Chem. Phys. 2017,19, 20127-20136.
  7. Ma, X.; Tan, X.; Hase, W. L. Effects of Vibrational and Rotational Energies on the Lifetime of the Pre-Reaction Complex for the F− + CH3I SN2 Reaction. Int. J. Mass Spectrom., 2018, 429, 127-135.
  8. Pratihar, S.; Ma, X.; Xie, J.; Scott, R.; Gao, E.; Ruscic, B.; Aquino, A. J. A.; Setser, D. W.; Hase, W. L. Post-Transition State Dynamics and Product Energy Partitioning Following Thermal Excitation of the F…HCH2CN Transition State: Disagreement with Experiment. J. Chem. Phys., 2017, 147, 144301.
  9. Bhandari, H. N.; Ma, X.; Paul, A. K.; Smith, P.; Hase, W. L. Particle Swarm Optimization (PSO) Methods for Fitting an Analytic Potential Energy Function: Application on I-(H2O). J. Chem. Theory Comput., 2018, 14, 1321-1332.
  10. Malpathak, S.; Ma, X.; Hase, W. L. Direct Dynamics Simulations of the Unimolecular Dissociation of Dioxetane: Probing the Non-RRKM Dynamics. J. Chem. Phys., 2018, 148, 164309.
  11. Ozhukil Kollath, V.; Liang, Y.; Mayer, F. D.; Ma, X.; Korzeniewski, C.; Karan, K. Model Based Analyses of Confined Polymer Electrolyte Nanothin Films Experimentally Probed by Polarized ATR-FTIR Spectroscopy. J. Phys. Chem. C, 2018, 122, 9578-9585.
  12. Ma, X.; Yang, N.; Johnson, M.; Hase, W. L. Anharmonic Density of States for Vibrationally Excited I-(H2O), (H2O)2, and I-(H2O)2. J. Chem. Theory Comput., 2018, 14, 3986-3997.
  13. Ma X, Li C, Martinson ABF, Voth GA. Water Assisted Proton Transport in Confined Nanochannels. J. Phys. Chem. C. 2020 ;124:16186−16201. DOI