Education

Northwestern University
Advisors: Mark Ratner, Tamar Seideman
Ph.D., Theoretical Chemistry, 2014

University of Florida
B.S., Chemistry and Mathematics, 2008

Research

Method development related to non-adiabatic molecular dynamics simulations and frequency-dependent exchange-correlation kernels.

Publications

  1. S. M. Parker, S. Roy, F. Furche,
    J. Chem. Phys., 145, 134105 (2016)
    "Unphysical divergences in response theory"
  2. V. A. Nasluzov, S. M. Parker, A. Genest, A. M. Shor, E. A. Ivanova-Shor, and N. Rösch,
    Kinetics and Catalysis, 56, 631 (2015)
    "Trinuclear tantalum clusters grafted to hydroxylated silica surfaces: A density-functional embedded-cluster study"
  3. I. Kim, S. M. Parker, T. Shiozaki,
    Journal of Chemical Theory and Computation, 11, 3636 (2015)
    "Orbital Optimization in the Active Space Decomposition Model"
  4. S. M. Parker, T. Shiozaki,
    Journal of Chemical Physics, 141, 211102 (2014)
    "Active space Decomposition with multiple sites: Density matrix renormalization group algorithm"
  5. S. M. Parker, M. Smeu, I. Franco, M. A. Ratner, T. Seideman,
    Nano Letters, 14, 4587 (2014)
    "Molecular Junctions: Can Pulling Influence Optical Controllability"
  6. S. M. Parker, T. Shiozaki,
    Journal of Chemical Theory and Computation, 10, 3738 (2014)
    "Quasi-diabatic states from active space decomposition"
  7. S. M. Parker, T. Seideman, M. A. Ratner, T. Shiozaki,
    Journal of Physical Chemistry C, 118, 12700 (2014)
    "Model Hamiltonian analysis of singlet fission from first principles"
  8. S. M. Parker, T. Seideman, M. A. Ratner, T. Shiozaki,
    Journal of Chemical Physics, 139, 021108 (2013)
    "Active-space decomposition for molecular dimers"
  9. Y. Wu, V. A. Karttunen, S. M. Parker, A. Genest, N. Rösch,
    Organometallics, 32, 2363 (2013)
    "Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study"
  10. S. M. Parker, M. A. Ratner, T. Seideman,
    Molecular Physics, 110, 1941 (2012)
    "Simulating strong field control of axial chirality using optimal control theory"
  11. S. M. Parker, M. A. Ratner, T. Seideman,
    Journal of Chemical Physics, 135, 224301 (2011)
    "Coherent control of molecular torsion"