- About
- Selected Publications
Email: kylet@gaussian.com
Ph.D. in Chemistry, Wesleyan University, 2016 (expected), Dr. Michael Frisch, Adviser
B.A. Degree in Chemistry, Western Washington University, 2011
Research Interests
My graduate research has focused on developing and implementing energies and gradients for semi-empirical methods. In particular I have looked at the effect of restoring the overlap to the NDO formalism and transforming the orthogonal matrix elements into the non-orthogonal basis.
- Throssell K.; Frisch, M. PM7R8: A Variant of PM7 with Numerically Stable Hydrogen Bonding Corrections (In preparation)
- Throssell K.; Frisch, M. Assessing Non-Covalent Interactions in Modified Neglect of Differential Overlap Methods (In preparation)
- Throssell K.; Frisch M. Evaluating Thermochemistry on the W1 Test Set with Modified Neglect of Differential Overlap Methods (In preparation)
- Dobek F.J.; Ranasinghe D.S.; Throssell K.; Petersson G.A. Evaluation of the Heats of Formation of Corannulene and C60 by Means of Inexpensive Theoretical Procedures. J. Phys. Chem. A 2013, 117, 4726-30
- Austin, A.; Petersson G.A.; Frisch M.J.; Dobek F.J.; Scalmani G.; Throssell K. A Density Functional with Spherical Atom Dispersion Terms. J. Chem. Theory Comp. 2012, 8, 4989-5007
Last update: 10 August 2016
