Bryan C. Hathorn
Email: ybh@ornl.gov
Phone: 865-241-8808
Fax: 865-574-0680

ORNL Faculty,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division

Education, Professional Experience, Activities, and Honors: Bryan is a member of the compuational chemical sciences group at Oak Ridge National Laboratory (ORNL). He holds a B.A. in Chemistry and Mathematics from Haverford College (Haverford, PA), and a doctorate in Chemical Physics from the California Institute of Technology, working with R.A. Marcus.

Interests and Expertise: Statistical Theories of Chemical Kinetics, Molecular Modeling in Large Systems, Vibrational Analysis in Large Systems, Application of Statistical Theories to Novel Chemical Systems

Selected Relevant Publications:

1. B.C. Hathorn, B.G. Sumpter, and D.W. Noid, Comparison of transition state theory rate constants for internal conformational motion with those obtained from Molecular Dynamics simulations. Polymer, 43, 615 (2002).
2. B.C. Hathorn, B.G. Sumpter, and D.W. Noid, On the Distribution of Fragment Sizes in the Fragmentation of  Polymer Chains.  Macromolecular Theory and Simulations, 10, 581 (2001).
3. B.C. Hathorn, B.G. Sumpter, and D.W. Noid, On the contribution of restricted rotors to quantum sieving of hydrogen isotopes.  Physical Review A, 64, 022903, (2001).
4. B.C. Hathorn and R.A. Marcus,  An intramolecular theory of the mass-independent isotope effect for ozone. I.  Journal of Chemical Physics,  111, 4087 (1999).
5. B.C. Hathorn and R.A. Marcus,  An intramolecular theory of the mass-independent isotope effect for ozone. II.  Numerical applications at low pressures using a loose  transition state, Journal of Chemical Physics, 113, 9497 (2000).
6. B.C. Hathorn and R.A. Marcus,  Estimation of vibrational frequencies and vibrational densities of states in isotopically substituted nonlinear  triatomic molecules, Journal of Physical Chemistry A, 105, 5586 (2001).
7. S.M. Mahurin, A. Mehta, B.C. Hathorn, B.G. Sumpter, D.W. Noid, K. Runge, and M.D. Barnes, Photonic ``polymers'':  A new class of photonic wire structure from intersecting polymer-blend microspheres. Optics Letters, 27, 610 (2002).
8. B.C. Hathorn, B.G. Sumpter, D.W. Noid and M.D. Barnes, Vibrational normal modes of polymer nanoparticle systems using the time averaged normal coordinate analysis method, Conference Proceedings, 6th World Multiconference on Systemics, Cybernetics and Informatics, 2002.
9. B.C. Hathorn, B.G. Sumpter, D.W. Noid, R.E. Tuzun, and C. Yang,  Computational Simulation of Polymer Particle Structures:  Vibrational Normal Modes Using the Time Averaged Normal Coordinate Analysis Method, submitted.
10. B.C. Hathorn, B.G. Sumpter, M.D. Barnes and D.W. Noid, Molecular Dynamics simulation of collinear nanoparticle collisions: reaction and scattering. J. Phys. Chem. B, 105, 11468 (2001).
11. B.C. Hathorn, B.G. Sumpter, M.D. Barnes and D.W. Noid, Molecular Dynamics simulation of nanoparticle collisions: internal reorganization and translation-vibration coupling.  Macromolecules, 35, 1102 (2002).
12. B.C. Hathorn, B.G. Sumpter, M.D. Barnes and D.W. Noid Molecular Dynamics simulation of nanoparticle collisions: orbital angular momentum effects, Polymer, 43, 3115 (2002).
13. B.C. Hathorn, B.G. Sumpter, and D.W. Noid, Theory of Unimolecular Reactions in Confined Volumes. submitted.

Check the download page for links to the above publications.