Solid State Physics for Biophysical
various theoretical methods to address a wide range of issues, from the
origin of disease in the human body to the electronic wavefunction in
crystals. In collaboration with biochemistry, we use electronic cluster
calculations to study the cis and trans conformations of peroxynitrite
and protonated peroxynitrate because the decomposition of the latter
to the type of tissue damage associated with nerve disorders such as
Gehrig's disease. Also, we are performing numerical simulations
finite elements to test the effect of RF heating in magnetic resonance
imaging at 4.1
T.In another area, we are implementing a density-functional theory
of positron bound states in electronic systems to study lifetime shifts
related to crystal-field effects in systems involving point defects in
ionic crystals. Jointly with the experimental EPR studies of Dr. Tiit
students at UAB and colleagues at Oak Ridge National Lab, we are using
the embedded cluster method to investigate possible distortions in the
ground state of the defects MgO:H2- and CaO:H2-
57atom .In collaboration with Dr. Thomas Wdowiak, we examined a
of molecular species to compare calculated IR spectra with those seen
laboratory measurements and in spectra from circumstellar atmospheres.
One of particular interest is 1,1'-Binaphthyl which exhibits an
torsional-pendulum spectrum at low frequencies.
with Dr. Yogesh Vohra, we simulate the complex hydrocarbon chemistry
kinetics in low-pressure diamond CVD. In particular we see the role of
small amounts of O2 in increasing the CH3/C2H2 ratio, an indicator of
rather than graphitic growth.
Dr. S. C. Ke, we simulated protein crystal growth using
a stochastic model. The simulation showed that the use of larger
units in the growth yielded results in closer agreement with
See reference below.
470n 3.4 GHz 1MB L2 Cache
128 MB RAM
Access to the
Authority computers (SGI Altix 350 and Cray XD1).
Cardiology (MRI) and Chemistry
Hospital (Harvard U.), Magnetic Resonance Center
of Peroxynitrite Anion (OONO-) in its Stability, J. M. Tsai, J.G.
J.C. Martin, T.P. Hamilton, M. van der Woerd, M.J. Jablonsky, and J.S.
Beckman, JACS 116, 4145 (1994).
for Clinical Nuclear Magnetic Resonance Imaging and Spectroscopy,
Vaughan, H.P. Hetherington, J.G. Harrison, J.O. Otu, J.W. Pan, P.J.
and G.M. Pohost, Physica Medica, Sept. 1993.
LCAO Embedded-Cluster Calculation on the Jahn-Teller Distorted States
H-- in CaO Crystal,
S. C. Ke, D. C. Patton, J. G. Harrison and H. T. Tohver, J. Phys.:
Matter 7, 9625 (1995).
of Head Coils for High-Frequency Magnetic Resonance Imaging
J.G. Harrison and J.T. Vaughan, Annual Rev. of Prog. in Applied
Electromagnetics 12, 1220 (1996).
calculations of positron annihilation lifetimes from positron bound
in atoms, K. Kim and J. G. Harrison, J. Phys. B, 29, 595 (1996).
field on density functional calculations of positron lifetimes in
halides, K. Kim and J. G. Harrison, J. Phys.: Condens. Matter 9,
of protein crystal growth using aggregates as the growth unit,,
S.C. Ke, L.J. DeLucas and J.G. Harrison, J. of Physics D: App. Phys.,