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Stephen
K. Gray
Senior Chemist,
Chemical Dynamics in the Gas Phase
and Computational Nanophotonics
Argonne National Laboratory
Bldg. 200, Room R109
Chemistry Division and Center for Nanoscale Materials
9700 South Cass Avenue
Argonne, IL 60439
Phone: 630-252-3594; Fax: 630-252-4470
E-mail: gray@tcg.anl.gov
Areas
of Research and Expertise
My research concerns the development and application of
methods to determine and analyze the quantum dynamics
of chemical reactions, as well as the development and application
of methods to study nanophotonics problems. The quantum
dynamics applications often involve the chemical reactions that
play important roles in combustion and atmospheric chemistry.
The nanophotonics work includes time-domain simulations of
light interacting with metallic nanostructures.
Recent
Publications
Quantum reactive scattering calculations of cross sections
and rate
constants for the N(2D) + O2(X) ®
O(3P) + NO(X) reaction
I. Miquel, M. Gonzalez, R. Sayos, G. G. Balint-Kurti, S. K. Gray,
and E. M. Goldfield, J. Chem. Phys. 118, 3111-3123 (2003)
Sinc wavepackets: A new form of wavepacket for time-dependent
quantum mechanical reactive scattering calculations
M. Hankel, G. G. Balint-Kurti, and S. K. Gray, Int. J. Quant. Chem.,
92, 205-211 (2003)
The propagation of light in metallic nanowire arrays: Finite-difference
time-domain studies of silver cylinders
S. K. Gray and T. Kupka, Phys. Rev. B 68, 045415-1 to
045415-11 (2003)
Quantum dynamics study of the D2 + OH ®
DOH + D reaction
on the WSLFH potential energy function
P. Defazio and S. K. Gray, J. Phys. Chem. A. 107, 7132-7137 (2003)
Theoretical study of dielectrically coated metallic nanowires
J. M. Oliva and S. K. Gray, Chem. Phys. Lett. 379, 325-331 (2003)
Optical scattering from isolated metal nanoparticles and
arrays
G. A. Wurtz, J. S. Im, S. K. Gray, and G. P. Wiederrecht, J. Phys.
Chem. B 107, 14191-14198 (2003)
The equilibrium constants for molecular hydrogen adsorption
in carbon
nanotubes based on iteratively determined nano-confined bound states
T. Lu, E. M. Goldfield, and S. K. Gray, J. Theor. Comp. Chem. 2,
621-626 (2003)
Quantum states of molecular hydrogen and its isotopes in
single-walled
carbon nanotubes
T. Lu, E. M. Goldfield, and S. K. Gray, J. Phys. Chem. B 107,
12989-12995 (2003)
Quantum wave packet and quasiclassical trajectory studies
of OH + CO:
Influence of the reactant channel well on thermal rate constants
D. M. Medvedev, S. K. Gray, E. M. Goldfield, M. J. Lakin, D. Troya,
and G. C. Schatz, J. Chem. Phys. 120, 1231-1238(2004)
A new expression for the direct quantum mechanical evaluation
of the
thermal rate constant
D. M. Medvedev and S. K. Gray, J. Chem. Phys. 120, 9060-9070 (2004)
Quantum dynamics of vibrationally activated OH-CO reactant
complexes
Y. He, E. M. Goldfield, and S. K. Gray, J. Chem. Phys. 121, 823-828
(2004)
Surface plasmons at single nanoholes in Au-films
L. Yin, V. K. Vlasko-Vlasov, A. Rydh, J. Pearson, U. Welp, S.-H. Chang,
S. K. Gray, G. C. Schatz, D. E. Brown, and C. W. Kimball, Appl. Phys.
Lett. 85, 467-469 (2004)
Controlled spatiotemporal excitation of metal nanoparticles
with chirped
optical pulses
T.-W. Lee and S. K. Gray, Phys. Rev. B, 71, 035423 (1-9) (2005)
Near-field photochemical imaging of noble metal nanostructures
C. Hubert, A. Rumyantsev, G. Lerondel, J. Grand, S. Kostcheev,
L. Billot, A. Vial, R. Bachelot, P. Royer, S.-H. Chang, S. K. Gray,
G. P. Wiederrecht, and G. C. Schatz, Nano Letters 5, 615-619 (2005)
An Open MP/MPI approach to the parallelization of iterative
four-atom
quantum mechanics
D. M. Medvedev, E. M. Goldfield, and S. K. Gray, Comp. Phys. Comm.
166, 94-108 (2005)
Regenerated surface plasmon polaritons
T.-W. Lee and S. K. Gray, Appl. Phys. Lett., 86, 141105 (3 pages)
(2005)
Surface plasmon generation and light transmission by isolated
nanoholes
and arrays of nanoholes in thin metal films
S.-H. Chang and S. K. Gray, Optics Express, 13, 3151 -3165 (2005)
Subwavelength light bending by metal slit structures
T-W. Lee and S. K. Gray, Optics Express, 13 (24), 9652-9659 (2005)
Surface plasmon waves in large-area subwavelength hole arrays
E.-S. Kwak, J. Henzie, S.-H. Chang, S. K. Gray, G. C. Schatz, and
T. W. Odom, Nano Letters, 5 (10), 1963-1967 (2005)
Methyl radical: ab initio global potential energy surface,
vibrational levels,
and partition function
D. M. Medvedev, L. B. Harding, and S. K. Gray, Mol. Phys., 104
(1),
73-81 (2006)
Fourier spectral simulations and Gegenbauer reconstructions
for
electromagnetic waves in the presence of a metal nanoparticle
M. S. Min, T.-W. Lee, P. F. Fischer, and S. K. Gray, J. Comp. Phys.,
213 (2), 730-747 (2006)
A computational study of the interaction of light with silver
nanowires
of different eccentricity
J. M. Oliva and S. K. Gray, Chem. Phys. Lett. 427 (4-6),
383-389 (2006)
Substrate effects on surface plasmons in single nanoholes
K. L. Shuford, S. K. Gray, M. A. Ratner, and G. C. Schatz, Chem.
Phys. Lett., 435 (1-3), 123-126 (2007)
Electric field enhancement and light transmission in cylindrical
nanoholes
K. L. Shuford, M. A. Ratner, S. K. Gray, and G. C. Schatz, J. Comput.
Theor. Nanosci. 4 (2), 239-246 (2007)
Computational study of fluorescence scattering by silver
nanoparticles
M. H. Chowdhury, S. K. Gray, J. Pond, C. D. Geddes, K. Aslan,
and J. R. Lakowicz, J. Opt. Soc. Am. B 24 (9), 2259-2267 (2007)
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