# ONGOING AND
RECENT RESEARCH WORK (1996-2014)

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Optical
properties of nanostructured semiconductor surfaces and of silicon quantum dots
(D. S. Kilin, A. S. Leathers, J. Ramirez, C. Obara,
D. Arlund, T. LaJoie, T. Vazhappilly, R. Hembree, M. Mavros, D. Stewart, R. Pulido, H. Freitag,
J. Boulos, N. Vinson, and D. A. M.)

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**Above: Isocontours of photoinduced
electron and hole populations vs energy level (V) and vs log(t)
(H) (left) for a Ag cluster adsorbed on a Si slab as they relax after
excitation. Real and imaginary parts of the dielectric function for a Si slab photoexcited by light (right)**

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Above: Si_{29}H_{36} and Si_{35}H_{36 }quantum dots with P
and Al dopants inside and outside, and oriented; rates of energy transfer have
been calculated from TDDFT and the Foerter equation
for electronic energy transfer._{
}

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### Above: Amorphous Si (left) and photovoltage (right) compared with experiment (red dots)

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### Above: Ag_{3}Si:H
slab (left), indirect electron transfer (middle) and charge transfer over time
(right)

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Dissipative
dynamics of molecular systems and materials using the density matrix (Z. Yi, A.
Santana, B. Thorndyke, A. Leathers, D. Kilin, R. Hembree,
and D. A. M.)

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Electronic
rearrangement and light emission in collisions of atomic ions with atoms, using
time-dependent molecular orbitals and time-dependent Hartree-Fock
theory.(K. Runge, H. DaCosta and D. A. M.; B. Thorndyke;
A. Reyes; A. Pacheco)

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Electron
transfer in the scattering of alkali ions by metal surfaces of W, Ni and Cu.
Calculation of cross sections for neutralization and for orbital polarization. ( C. DeMelo, B. Kirtman, and D. A. M.; A. Pacheco; A. Leathers)

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Energy
transfer in the scattering of atoms by surfaces and diatomic adsorbates, leading to vibrational excitation of adsorbates. Applications to scattering of Li and He beams
from W surfaces and from CO adsorbed on Ni and Cu .(S. Miret-Artes,
J. L. Vega, J. P. Toennies, and D. A. M.; Z. Parra
and D.A.M.)

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Photodesorption by visible and UV radiation of diatomic molecules adsorbed
on surfaces, such as CO on Ni and Cu metals. Calculation of line shapes in
steady-state experiments, and of lifetimes in pulsed light experiments.(D.
Beksic; S. Miret-Artes; J. Sund;
Z. Yi; A. Salam; A. Santana-Vargas; and D. A. M.; S. Villaume;
N. Finck)

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Molecular
rearrangement involving electronic transition in collisions of hydrogen, alkali
and alkali-earth atoms with atoms and diatomics, in
terms of self-consistent eikonal methods, and
algebraic methods.( G. Delgado-Barrio, M. Fernandez, and D. A. M.)

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Molecular
photodissociation by visible and UV radiation,
particularly of C-I bonds in polyatomic molecules. Calculation of line shapes.(C. Stodden and D. A. M.)

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Energy
transfer in collisions of hyperthermal hydrogen,
helium and alkali atoms with molecules and surfaces, using a general
collisional time-correlation function approach including dissipation. Calculation
of cross sections measured in time-of-flight experiments, and of final
distributions of product states in gases.(H. Kim; D.
Rojas; S. Miret-Artes, J. L. Vega; and D. A. M.)

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Isomerization
dynamics of atomic clusters of transition metal ions in rare gas atoms (R.
Asher, P. Brucat, and D. A. M.)

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Electronic
spectra of atoms excited in atomic and molecular clusters.(G.
Diercksen and D. A. M.; B. Thorndyke;
A. Leathers)

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Visualization
and animation of collisional electron transfer, and of photodesorption.(K. Runge; S. Wallace; J. Sund; Z. Yi; D. A. M.; B. Thorndyke;
A. Pacheco)