Chem View Book

C
&
GRADUATE STUDIES
Graduate Studies
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Table of Contents
Chemistry and Biochemistry at Georgia Tech . . . . . . . . . . . 1
Research Facilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
Graduate Degree Requirements and
Financial Support . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2-3
Research Programs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
Polymer Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
Physical Chemistry: Single Molecules, Surfaces,
Nanoparticles, and Biophysics . . . . . . . . . . . . . . . . . . . . . . 8
Biochemistry, Molecular Biophysics,
and Drug Design . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
Inorganic Chemistry: Bioinorganic Chemistry
and Inorganic Materials . . . . . . . . . . . . . . . . . . . . . . . . . . 16
Computational and Theoretical Chemistry . . . . . . . . . . 18
Analytical Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
Organic Chemistry: Bioorganic Chemistry
and New Materials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
Nanochemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
Environmental Chemistry and Sustainable
Technologies: Energy, Biorenewable Resources,
and Green Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . 28
The Faculty . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
Atlanta: Showpiece of the South . . . . . . . . . . . . . . . . . . . . . 32
Chemistry and Biochemistry at Georgia Tech

The Georgia Institute of Technology is located in the heart
of midtown Atlanta, a modern,
vibrant city with a tradition of
civic pride and diversity.
Founded in 1885, the primary
goal of the Institute is to provide superlative education for its
students through instruction and
research. The current enrollment
of approximately 17,000 students represents every state and
more than 120 countries.
The School of Chemistry and
Biochemistry provides an exceptional environment for graduate
training. The School has an
excellent balance of established
senior faculty and energetic junior faculty with a broad set of
research programs. Graduate
and undergraduate students,
postdoctoral associates, research
scientists, and staff all contribute to a dynamic atmosphere
for cutting-edge research.
With a strong foundation in
traditional areas of physical,
organic, inorganic, analytical,
polymer, and biological chemistry, the School has particular
strengths in the chemistry of
new materials, biomolecular
structure and function,
nanoscience, theoretical chemistry, and environmental chemistry. Collaborations with the

Schools of Chemical and Biomolecular Engineering, Earth
and Atmospheric Sciences,
Biology, Materials Science and
Engineering, Civil Engineering,
Biomedical Engineering, and
Polymer, Textile, and Fiber
Engineering provide exciting
interdisciplinary opportunities.
In addition, researchers use oncampus facilities provided by the
centers for microelectronics,
manufacturing, polymers,
and biotechnology.
Research is supported at a
high level by federal agencies
(National Science Foundation,
National Institutes of Health,
Department of Energy, Environmental Protection Agency,
National Aeronautics and Space
Administration), private foundations, and industry. In addition,
the School plays a major role in
the Center for Fundamental and
Applied Evolution (FAME); the
Center for Computational
Molecular Science and Technology (CCMST), the Laser
Dynamics Laboratory (LDL), the
Center for Drug Design,
Development and Delivery

Focuses (CD4), the Center for
Organic Photonics and Electronics (COPE), the Institute for
Bioengineering and Bioscience
(IB2), the Signals in the Sea
NSF-IGERT initiative, and the
Materials and Devices for
Information Technology
Research NSF Science and
Technology Center (STC).
www.chemistry.gatech.edu
chemistry and biochemistry
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Ford Environmental Science and Technology Building
Research Facilities
School of Chemistry and Biochemistry research facilities are concentrated in the Molecular and Materials Science and Engineering
Building (opened in 2006), the Institute for Bioengineering and
Biosciences (opened in 1999), the Environmental Science and
Technology Building (opened in 2002), and the Boggs Building.
Research laboratories contain a vast array of state-of-the-art
instrumentation including scanning probe microscopes, high-field
NMR spectrometers (solution, solid state, and imaging), X-ray diffractometers (large molecule, small molecule, and powder), an
ultra-fast laser spectroscopy facility, mass spectrometers (electrospray, quadrupole, sector MS interfaced to gas and liquid chromatography, MS/MS and ICP/MS, TOF, and MALDI).
Facilities for biochemistry include equipment for prokaryotic and
eukaryotic protein overproduction, protein and DNA sequencing,
peptide and DNA synthesis, scintillation counting, ultracentrifugation, and gel and capillary electrophoresis.
For analysis of materials, thermal analysis equipment (TGA, DSC)
is located within Boggs, while electron microscopes (SEM, TEM),
surface analysis equipment (ESCA), and equipment for mechanical analysis (instron, DMA) are readily accessed in adjacent buildings. In addition, several groups make use of synchrotron X-ray
and neutron scattering facilities located at Brookhaven, Argonne,
and Oak Ridge National Laboratories. Three-dimensional microand nanofabrication equipment includes two dual-beam FIB/SEM
instruments comprising the Focused Ion Beam Service Center.
Other instrumentation within the Boggs Building includes a
complete range of electrochemical equipment and spectrometers
(FT-IR, NIR, UV/vis, CD/ORD, MCD, AA, ESR, and fluorimeters).
Essentially, any chromatographic purification or characterization
can be accomplished by techniques such as HPLC, FPLC,
GPC, GC, ion chromatography, and centrifugal partition
chromatography. In addition to numerous high-end computer
workstations, the School of Chemistry and Biochemistry has a
58-processor Pentium 4/Operton cluster and a 154-processor
Intel EM64T cluster networked with a high-speed Infiniband
interconnect for parallel computations.
Financial Support for

Graduate Studies
The usual form of financial aid for first-year students is the teaching assistantship. A vast majority of students beyond the first year are appointed as
research assistants. The stipends for research assistants are the same as for
teaching assistants (20072008: $20,250). Teaching and research assistants receive full tuition waivers. Additional fellowships are made available with the generous support of individual sponsors and industrial collaborators. For example, the Presidents Fellowship is a prestigious award that
supplements the stipend by $5,500 per year for up to four years. Other programs include Cherry Emerson Fellowships, GAANN Fellowships in Chemistry
and Biochemistry, GAANN Fellowships in Polymer Science and Engineering,
and IGERT Fellowships for the Signals in the Sea program.
Graduate Degree
Requirements
Students working toward a PhD must complete five graduate-level
classes. Students typically join research groups by the end of the first
semester. In the second year, students present a seminar and complete the PhD candidacy examination consisting of an original
research proposal and preliminary description of progress in the
Application Information
Applications for graduate admission can be obtained by writing to:
Graduate Coordinator
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, Georgia 30332-0400
You may request an application by e-mailing grad.info@chemistry.gatech.edu
or via the Web at www.chemistry.gatech.edu.
research laboratory. A series of literature examinations is administered

in the first year to enhance the students mastery of the chemical liter-
Applications are accepted throughout the year. Most students begin study in
ature in the major area. The most important requirement for the doc-
the fall semester. An application consists of: an information page, official tran-
toral degree is the ability to carry out independent research as
scripts, and letters of recommendation. Applicants must submit scores for the
demonstrated by the completion of published work.
GRE general examination. Applications from international students must be
The School of Chemistry and Biochemistry participates in the
accompanied by a TOEFL score. Most applications are received and consid-
Bioinformatics and Paper Science and Engineering multidisciplinary
ered between November and February. Competition for fellowships and
degree programs, and in the Nanoscience and Technology
stipend supplements is intense, and especially qualified students are encour-
certificate program.
aged to apply early.
Molecular and Materials Science and Engineering Building (slated to open in 2006)
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Research
Programs
Students, faculty, and staff with expertise in traditional disciplines all contribute to a highly collaborative and interdisciplinary research program. During the first year of graduate studies,
students complete coursework in one of the traditional areas of
chemistry and biochemistry. However, research projects, while
rooted in traditional chemistry, often involve students in collaborations with an array of other scientists and engineers. As such,
the students depth of fundamental chemical principles becomes
augmented by exposure to a breadth of additional concepts.
Such a combination of skills often results in the creation of a
fertile and creative environment for achievement of research
goals. Thus, students frequently expand beyond the reaches of
chemistry subjects and embrace additional areas for the successful execution of a specific project.
Research in polymer chemistry covers a broad set of initiatives, from the synthesis of new monomers to the
development of new theories for polymerization dynamics. Materials of interest include polymers for microelectronics, packaging, fibers, membranes, and electro-optical
devices. Researchers make use of a large inventory of
shared instrumentation, including facilities for solid-state
nuclear magnetic resonance, thermal analysis, gel permeation chromatography, and X-ray diffraction. The research
is highly collaborative, with close ties to other academic
laboratories and with industrial partners.
Polymer Chemistry,
pages 5-7
Self-assembled Copolymers
Physical Chemistry: Single Molecules, Surfaces,

Nanoparticles, and Biophysics,
pages 8-10
Biochemistry, Molecular Biophysics, and
Drug Design,
pages 12-15
Inorganic Chemistry: Bioinorganic Chemistry
and Inorganic Materials,
pages 16-17
Computational and Theoretical Chemistry,
pages 18-19
Analytical Chemistry,
pages 20-21
Organic Chemistry: Bioorganic Chemistry
and New Materials,
pages 22-24
Nanochemistry,
pages 25-27
Environmental Chemistry and Sustainable
Technologies: Energy, Biorenewable Resources,
and Green Chemistry,
pages 28-29
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Polymer
Chemistry
PROFESSOR M. WECK
Highly functionalized copolymers have important applications, ranging

from biologically active and electro-optical materials to materials with
novel morphologies or elastomeric properties. Efforts are directed toward
development of new methodologies for the synthesis of copolymers using
self-assembly based on noncovalent interactions. An orthogonal selfassembly approach based on ionic interactions, metal coordination, and
hydrogen bonding is used to functionalize universal polymeric backbones that have been synthesized by radical polymerization and ringopening metathesis polymerization. The syntheses of photorefractive polymers, light-emitting diode materials, biologically active polymers, and
cross-linked networks are investigated using this methodology.
_______________________________________________________
Polyphilic Fluoroalkyl Conjugated Polymers

P R O F E S S O R D. C O L L A R D
Alkyl, perfluoroalkyl, and aromatic segments of molecules often segregate

in solid-state structures. Substitution of conjugated polyarylenes (e.g.,
polythiophene, polyphenylene) with alkyl and perfluoroalkyl groups provides materials that form highly ordered and oriented solid-state structures and liquid crystalline phases, which can be processed in environmentally benign CO2. These materials have a broad range of potential
applications such as use in sensors, displays, optical communication,
and microelectronics.
_______________________________________________________
Poly(paraphenyleneethynylene)s (PPE) and

Related Polymers
P R O F E S S O R U. BU N Z
The synthesis of conjugated polymers is an important field in organic

materials. New synthetic approaches to PPE have been developed that
furnish these polymers in quantitative yields and with a high degree of
polymerization. Almost all aromatic diiodides can be transformed into
PPE-type materials if acetylene gas is used as a reagent in the presence
of a very small amount of a Pd-catalyst. The polymers are used in semiconductor devices and for spectroscopic studies.
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Fundamentals of Colloidal Assembly

P R O F E S S O R L . A . LYO N
The use of colloidal particles and assemblies is ubiquitous amongst such

industries as food, cosmetics, and paint, and has far reaching potential
in such areas as optics, electronics, and the development of medical
devices. This research project focuses on the fundamental behaviors of
soft microgel particles as they assemble to form colloidal crystals and
glasses. New colloidal phases are being designed and investigated by
tuning both the repulsive and attractive portions of the particle interaction potentials, both in terms of the mechanics (softness) and chemical
moieties (Coulombic repulsion, hydrogen bonding).
_______________________________________________________
Oligopeptides as Building Blocks in Molecular Tectonics

PROFESSOR M. WECK
Polymers for Microelectronics and Photovoltaics
Threaded and Cyclic Macromolecules
P R O F E S S O R L . TO L B E RT
PROFESSOR H. BECKHAM
The increasing demand by the electronics industry for high-temperature,

low-dielectric, stable thin films places increasing demands on polymer science for the development of new materials and new processing methods.
Diamond-like films and high-carbon polymers are being synthesized, with
particular attention to uses in nanolithography, to develop low-cost, solventless processing methods to prepare ultra-high resolution films and
masks. Conducting polymers are being investigated for making
organic/inorganic hybrid photovoltaic cells.
_______________________________________________________
Rotaxanated polymers consist of cyclic molecules threaded onto linear

polymer segments. These topological copolymers combine the characteristics of the two components in ways that yield bulk properties that are different from analogous block or graft copolymers. The molecular dynamics,
phase structures, and bulk properties of these materials are being examined using a variety of physical techniques.
_______________________________________________________
Polymer Bonding Materials for Low-cost Chip Packaging

P R O F E S S O R C. P. WO N G
NMR Studies of Fluids in Porous Media

PROFESSOR H. BECKHAM
Uptake and loss of fluids are among the most important functions of
porous substrates, impacting both their manufacture as well as end-use
applications. Nuclear magnetic resonance (NMR) is the basis of a particularly powerful suite of techniques with which to examine water (and other
fluids) inside anisotropic porous media. A variety of NMR methods (imaging, diffusion, spectroscopy) are being used to extract a deeper understanding of the interactions of water with porous substrates.
_______________________________________________________
Biogenic and Bioresponsive Conjugated Polymers
Novel reworkable, fast-curing, high-performance materials are being

developed to reduce processing time and material costs to make computer chip packages for wireless, global positioning, PCs, and information
appliances. Current epoxy-based materials take so long to process that
they become a bottleneck for high-volume production. The new materials
are novel polymers that do not exhibit the drawbacks of conventional
materials, such as high viscosity, long cure time, short shelf life, and susceptibility to moisture. Furthermore, syntheses and processes of ultrahigh-k and high Q nanocomposites for embedded capacitors and inductors, and self-assembled monolayer nanomaterials for high-current
density, electrically conductive adhesives are under investigation.
_______________________________________________________
Sensing of pathogens and biological toxins such as anthrax and ricin has
taken on an increased urgency. These types of toxins bind strongly to multivalent biological sugar displays. These biological sugar displays can be
mimicked in conjunction with sugar-substituted conjugated polymers.
These bio-PPEs show a change of emission when exposed to toxin
models. The goal of this project is to optimize binding of PPEs to sugarbinding proteins and develop a dipstick test for ricin and related toxins.
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Bubble Array Formation of Conjugated Polymers

P R O F E S S O R S M . S R I N I VA S A R AO A N D U. BU N Z
Development of dynamic methods to template organic materials is important to access microstructures that are useful as photonic bandgap materials, self-cleaning surfaces, and self-colored materials. The breath figure
method provides rapid access to such microstructures: warm, moist air is
blown over a dilute solution of a polymer in a volatile solvent and, as the
solvent cools due to evaporation, water droplets condense onto the surface of the solvent. These droplets organize and form a highly ordered,
hexagonally ordered array. Once all of the droplets have evaporated, a
fossil of the water droplets is preserved in the polymer as a hexagonally ordered bubble array.
Nanoporous materials containing interconnected microscopic cavities are

of outstanding importance in industry and everyday life. Applications
range from filtration, extraction, and drug delivery systems to membrane
separators. The development of a new methodology to use peptide structures in metal coordination/hydrogen bonding-based self-assembly to
yield biomaterials and superlattices is a major area of interest. Coordination of palladium-functionalized compounds to pyridine-functionalized
amino acid residues facilitates the self-assembly of peptide chains into
superstructures, such as transmembrane pores.
_______________________________________________________
See also:
> Organic Electronics, page 24, Professors S. Marder, M. Weck, L. Tolbert, U. Bunz,
and D. Collard
New Surfaces and Functionalized Poly(lactide)s for

Tissue Engineering
> Electronic Structure of Organic Semiconductors and Their Interfaces, page 18,
Professors J.-L. Brdas, S. Marder, J. Perry, L. Tolbert, and M. Weck
P R O F E S S O R S D. C O L L A R D A N D M . W E C K
> Dynamics of Electronic Processes in Conjugated Materials, page 19,

Professor J.-L. Brdas
Advances in tissue engineering rely on cells retaining their function when

adsorbed on non-natural substrates. New polymer films are being developed that resist nonspecific adhesion, while promoting assembly of
fibronectin so as to mimic natural extracellular matrices. Biorenewable
polymers such as poly(lactic acid) are promising precursors for future
materials but a lack of chemical diversity of currently available polymers
limits their potential applications. The aim of this initiative is to develop
novel synthetic strategies toward functionalized polylactides to overcome
these limitations.
_______________________________________________________
Molecularly Imprinted Polymers (MIPs)
> Two-photon Chemistry, page 23, Professor S. Marder

> Nano-biocomposites, page 26, Professor A. Ragauskas
> Photoacids, Photobiology, and Photopolymerization, page 23, Professor L. Tolbert
> Immobilized Single-site Organometallic Catalysts, page 17, Professor C. Jones
> Bioanalysis with Bioresponsive Materials, page 20, Professor L. A. Lyon
> Designed Bio-interfaces, page 26, Professors L. A. Lyon, M. Weck, and A. Garcia
P R O F E S S O R B. M I Z A I KO F F
Molecularly imprinted polymers (MIPs) are synthesized in such a way that

a target analyte serves as a template for a copolymerization process to
create synthetic receptor sites within a scaffolding material. Biologically
inspired (biomimetic) recognition is widely engineered into synthetic
materials by mimicking motifs found in nature. The synthesis of receptor
sites capable of selective binding with comparable efficiency to substrateenzyme or antibody-antigen interactions is a main goal of molecular
imprinting. Current research orchestrates a range of analytical methods
(NMR, FT-IR, ITC, BET, HPLC, SPE) to characterize the polymerization
processes and binding properties to provide the fundamental analytical
basis for the rational design of new selective MIPs.
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Physical
Chemistry:
Single Molecules,
Surfaces,
Nanoparticles,
and Biophysics
The experimental physical chemistry program at Georgia

Tech has particular strengths in nanostructures, surface
and interfacial science, and biophysical chemistry.
Facilities include those for single molecule spectroscopy,
imaging, molecular and electron beam techniques, and
the Laser Dynamics Lab, which houses state-of-the-art
lasers and other time-resolved equipment. In addition,
there are strong collaborations with groups interested in
computational and theoretical physical chemistry
(see pages 1718).
Fluorescence Imaging of Cellular Reaction Dynamics
P R O F E S S O R C. PAY N E
Fluorescence microscopy reveals the subcellular location, concentration,

and reaction rate of a range of chemical reactions that occur within
cells. Reactions of interest are associated with the targeting, delivery,
and catalysis of proteins for degradation. These systems pose a number
of physical and biological questions, including the mechanism of intracellular transport, kinetics of vesicle fusion, influence of the local environment on a chemical reaction, and conversion of chemical energy into
mechanical motion.
_______________________________________________________
Shape-dependent Nanocatalysis
P R O F E S S O R S M . E L - S AY E D A N D Z . L . WA N G
Transition metal nanoparticles are synthesized with different sizes and

shapes (e.g. cubic, tetrahedral, truncated octahedral). Surface metal
atoms of different particle shapes have different electronic structures and
thus different catalytic properties. Studies focus on the catalytic properties
of particles of different shapes for gaseous reactions and important
organic reactions in aqueous solutions.
_______________________________________________________
Synthesis and Characterization of Nanocrystals and Arrays

PROFESSOR R. WHETTEN
The motivation of research into nanocrystals stems from the need to

understand both the natural phenomena involved and technological
questions concerning the ultimate limits on the miniaturization of solidstate devices. Research spans from synthesis to supercomputer-based
simulations. Characterization is done by high-resolution electron
microscopy; small- and large-angle X-ray powder diffraction; scanning
probe microscopy; X-ray photoelectron spectroscopy; optical and infrared
spectroscopy; laser desorption; and matrix-assisted laser desorption ionization time-of-flight mass spectrometry.
_______________________________________________________
Single-molecule Orientational Microscopy

PROFESSOR R. DICKSON
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The worlds only methods for determining true 3-D single-molecule orientations have been developed at Georgia Tech. Since each molecule interacts differently with its surroundings, great diversity is observed in molecular behaviors. For example, single molecules in polymeric matrices
exhibit surprising rotational mobilities that are indicative of nanoscale
polymer dynamics. Such molecular orientational studies directly probe
biological and materials systems to provide understandings of
their dynamics.
Nonlinear Optical Properties of Organic Photonic Materials
Cold Molecular Ions
P R O F E S S O R J. P E R RY
P R O F E S S O R K . B R OW N
Conjugated organic materials are of great interest in photonics as nonlinear media for efficient optically switchable or tunable devices. Nonlinear spectroscopic studies, including two-photon absorption, optical
power limiting, nonlinear frequency conversion, and degenerate fourwave mixing experiments, are performed on conjugated organic molecules, oligomers, and polymers as part of an integrated program to
develop an understanding of the relationships between molecular structure and optical properties. To this end, femtosecond laser-based nonlinear optical methods are utilized to examine the roles of the symmetry
and degree of intramolecular charge transfer, electronic delocalization,
and extended conjugation length in the strength and spectral dependence of the nonlinearities.
_______________________________________________________
The reaction dynamics of molecules at millikelvin temperatures exhibit

interesting quantum mechanical effects that are typically hidden by thermal averaging. To achieve these temperatures, molecular ions are cooled
and analyzed by laser-induced interactions with ions in a multi-zone ion
trap. This technique allows for the detection of weak molecular transitions by atomic fluorescence, which will be useful for fundamental studies of chemical reactions.
_______________________________________________________
Electron Transfer in Enzymes

P R O F E S S O R B. BA R RY
Long-distance electron transfer in proteins involves step-wise reactions

between pairs of redox-active prosthetic groups, which act as catalytic
intermediates. These prosthetic groups include covalently and noncovalently bound cofactors, such as heme, pheophytin, and chl, as well as
amino acid side chains. An important long-term goal of this research
project is to determine how electron transfer rates are influenced by
changes in the structure and environment of these redox intermediates.
Electron transfer mechanisms that involve redox-active amino acids in
enzymes and in model peptides are investigated using EPR and timeresolved vibrational spectroscopy and, in collaborative efforts, electron
spin-echo envelope modulation (ESEEM) and density functional (DFT) calculations. In addition, electron transfer mechanisms that involve tetrapyrrole-derived cofactors are being investigated to elucidate the factors
responsible for midpoint potential control in oxido-reductases.
Femtosecond Dynamics of Semiconductor Nanoparticles

P R O F E S S O R M . E L - S AY E D
The properties of matter are determined by a characteristic length available for electrons to undergo motion. If the dimensions of the material
are reduced to below this length, which is usually on the nanometer
scale, its properties change and become sensitive to its size and shape.
This fact makes nanoscale materials potentially important for future technologies. The properties of these materials, such as semiconductor nanoparticles, are studied by measurement of the femtosecond dynamics of
the electrons and holes, surface trapping, and other relaxation processes
as a function of size and shape.
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Oxide Surface Chemistry

P R O F E S S O R T. O R L A N D O
Analysis of interfacial metal-oxide reactions using ultra-high vacuum systems

equipped to carry out high-temperature electrochemical reactions allows for
characterization of electrochemical processes involved in fuel cells and the
nonthermal interfacial energy transfer processes leading to the production of
molecular hydrogen. Reactions of hydrogen, water, and oxygen on metaloxide surfaces (amorphous, crystalline, and polycrystalline samples) are studied using chemically specific nanoscale imaging techniques based on nonthermal electron-stimulated desorption (ESD). The approach uses sensitive
laser detection schemes based on multi-photon ionization of the neutral
desorption products and can be used to examine the electronic and geometric structures associated with surface defects and grain boundaries.
_______________________________________________________
Mechanisms of Solar-to-Electric Energy Conversion in Nature

P R O F E S S O R M . E L - S AY E D
There are two photosynthetic systems in nature: the chlorophyll-based system and a retinal-based system called bacteriorhodopsin (bR) present in
Halobacterium Salinarium. The first is an electron pump, while bR is a solar
proton pump. Upon light absorption, bR undergoes a photocycle and pumps
protons from the cell interior to its membrane surface. Techniques such as
ultrafast time-resolved optical, Raman, and FTIR spectroscopy are used to
understand the following: the mechanism and the role of the protein in the
retinal photoisomerization; the role of metal cations in the proton pump
function; the molecular mechanism of the protons transport from the interior
to the surface of the bR cell; and the molecular mechanism(s) of the protein
melting in this unusually thermally stable system.
_______________________________________________________
New Technologies for Live Cell Imaging

P R O F E S S O R C. PAY N E
Low-energy Electron Collisions with Complex Targets

There is great interest in scattering of low-energy (1-100ev) electrons by

molecular solids, surfaces, and interfaces. Quantum-resolved studies are
performed on the dissociative electron attachment resonances on/in condensed molecular solids and stimulated adsorption/dissociation of adsorbates. The project concentrates on the question of how gas-phase concepts
have to be modified when trying to understand electron collisions with complex targets. Work is also under way to produce nano-structures by quantum-interference phenomena during low-energy electron scattering.
Fluorescence microscopy of living cells is limited by competition between

emission from fluorescent probes and autofluorescence of the cell. The
development of optical techniques and probe delivery methods is needed to
enable more quantitative cellular imaging. Optical methods include nanometer-level imaging, spectroscopic single-particle tracking, multiphoton total
internal reflection, and zero-order waveguide imaging. New delivery methods will introduce fluorescent probes into cells in a controlled manner.
_______________________________________________________
Two-photon 3-D Fluorescence Imaging of Biomolecular

Interactions
Two-photon laser scanning fluorescence microscopy provides a means for

real-time imaging of cellular processes and the monitoring of biomolecular
interactions. Efficient two-photon excitable fluorescent probes are studied
for ultrasensitive detection, sensing, and imaging in collaboration with the
Marder and Fahrni groups. The enhancement of two-photon absorption by
intermolecular interactions, coupling of dyes and metal nanoparticles, and
the effects of local field and environmental effects are examined. In collaboration with Victor Hrubys group at the University of Arizona, real-time twophoton imaging is used to monitor the rates of peptide drug uptake by
transfected cell lines expressing human G-protein coupled receptors to rapidly characterize the biological activity of the drug.
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See also:
Nonthermal Processes at Biological Interfaces and
Development of Laser-based Mass Spectrometry Techniques
The inelastic scattering of low-energy electrons leads to DNA damage by

formation and decay of localized scattering resonances. Thus, low-energy,
electron-initiated damage of DNA is under investigation, both theoretically
and experimentally. The theoretical approach uses scattering theory, while
the experimental approach uses low-energy electron scattering and ultrahigh vacuum systems equipped with novel liquid dosers and vacuum ultraviolet (VUV) lasers. This experimental approach is also used to investigate the
mechanisms of surface-enhanced laser desorption/ionization mass spectrometry (SELDI MS) and to develop novel analytical techniques for metabolite
mapping in biological samples.
> Planetary and Environmental Surface Science, page 29, Professor T. Orlando
> Magnetic Nanoparticles, page 17, Professor Z. J. Zhang
> Optical Properties of Individual Nanoparticles, page 25, R. Dickson
> Nanopatterning and Enhanced Film Growth Using Low-Energy Electrons,
page 25, Professor T. Orlando
> Multi-photon 3-D Micro- and Nano-fabrication, page 25, Professor J. Perry
> New Properties of Noble Metal Nanoparticles, page 25, Professor M. El-Sayed
> Bubble Array Formation of Conjugated Polymers, page 6,
Professors M. Srinivasarao and U. Bunz
> Post-translational Modifications in Membrane Proteins, page 12,
Professor B. Barry
> Oxygen Production in Plant Photosynthesis, page 14, Professor B. Barry
> Quantum Simulations of Molecules and Materials, page 18, Professor K. Brown
> Atmospheric Chemical Kinetics and Photochemistry, page 28, Professor P. Wine
> Fundamentals of Colloidal Assembly, page 7, Professor L. A. Lyon
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Biochemistry,
Molecular
Biophysics,
and Drug
Design
An understanding of the structure of biological macromolecules (DNA, RNA, proteins, carbohydrates) is important in determining their function and in the design of
new medicinal agents. Research focuses on structural
analysis of nucleic acids, protease-inhibitor complexes,
high-resolution fluorescent probe technologies, recombinant DNA techniques, X-ray diffraction, nuclear magnetic
resonance, and scanning probe microscopy. These tools,
together with organic synthesis, enzymology, and fundamental studies in bioorganic and bioinorganic chemistry,
are applied to the development of new pharmaceuticals
for the treatment of cancer, AIDS, heart disease,
Alzheimers disease, hypertension, and drug abuse.
Understanding and Controlling Nucleic Acid Assembly

P R O F E S S O R N. H U D
Elucidation of the chemical and physical principles that govern nucleic

acid assembly and the development of novel ways to control this assembly in vitro are vital to provide an understanding of the structure and
function of DNA and RNA. A variety of biophysical and biochemical techniques are employed, including electron microscopy (TEM), nuclear magnetic resonance (NMR), circular dichroism (CD), dynamic light scattering
(DLS), and recombinant DNA technology. Research projects include the
development of new methods for controlling DNA condensation for the
improvement of artificial gene delivery, development of an artificial selfreplicating system capable of evolution, and investigations into the origin
of life and the RNA world.
_______________________________________________________
Post-translational Modifications in Membrane Proteins

Amino acid side chains in proteins can be modified during or after the
synthesis of the protein. The modified amino acid may have unique reactivity or may provide a cellular signal. There is little known about such
modifications in photosynthetic enzymes. Mass spectrometry and peptide
mapping are used to identify interesting, modified amino acids in a photosynthetic membrane protein, photosystem II. A subset of these modified amino acids is located at the active site for water oxidation and may
play a role in the structure and function of the enzyme. Other photosystem II modifications may be important in signaling for the turnover or
degradation of the enzyme inside the cell.
_______________________________________________________
Oligonucleotide-Small Molecule Interactions

P R O F E S S O R A . OY E L E R E
Despite the chemical similarities between RNA and DNA, and their direct
role in gene expression, little is known about the extent to which RNA
serves as targets for oligonucleotide reactive agents. The primary goal of
this study is to elucidate a set of rules that govern the reactivity of RNA
toward nucleic acid-modifying agents to provide new insights into the
biological consequences of these modifications.
12
GT
Structural Elucidation of Nucleic Acid and

Protease Complexes
Protease Inhibitors
PROFESSOR L. WILLIAMS
Mechanism-based (or suicide) and transition-state inhibitors are designed

and synthesized for proteolytic (protein degrading) enzymes of therapeutic
importance. Proteolytic enzymes under investigation include serine proteases that function in the killing of virally infected and tumor cells by
natural killer cells and cytotoxic T lymphocytes. Inhibitors for calpain, a
cysteine protease involved in neurodegeneration, have potential therapeutic utility for the treatment of stroke, Alzheimers disease, and peripheral
neuropathy, and inhibitors for caspases and related cysteine proteases
have potential for the treatment of Huntingtons disease, Parkinsons disease, amyotrophic lateral sclerosis (ALS), multiple sclerosis (MS), spinal
muscular atrophy, inflammation, and cancer.
_______________________________________________________
The 3-D structures of nucleic acids are modulated and deformed by

sequence, covalent damage, and the presence of proteins, other nucleic
acids, intercalators, groove binders, and ions. Structural elucidation by
X-ray crystallography provides detailed structural information. A series
of bis-intercalators (ditercalinium, flexi-di, WP631, and D232) and
mono-intercalators (photo-cleaver) bound to DNA fragments are studied.
Other research focuses on understanding the structure of serine protease
enzymes and enzyme-inhibitor complexes. Structural analysis of proteaseinhibitor complexes provides critical information on the mechanisms of
scission and inhibition, and for design of new inhibitors.
_______________________________________________________
P R O F E S S O R J. P OW E R S
Engineering Nuclear Hormone Receptors

P R O F E S S O R D. D OY L E
Nuclear hormone receptors control the expression of genes in response to

small molecule hormones. In performing this activity, the receptors must
specifically recognize small molecules, DNA, and other proteins. The
amino acids that recognize each of these substrates are varied, using
genetic engineering techniques, until a receptor with novel recognition is
created. The original and new receptors are studied using a variety of biophysical techniques to elucidate the principles behind the new activity.
This exercise provides both new knowledge for future protein engineering
and real materials for research and medical applications.
Neuropeptide Processing and Molecular Neurochemistry

P R O F E S S O R S. M AY
Research focuses on rational, molecular-based approaches to problems

in neurochemistry, with particular emphasis on the post-translational
processing of biologically active peptides. Novel compounds capable of
acting as suicide substrates and transition-state analogs toward specific
target enzymes are designed and synthesized, and used in enzymological
investigations, in cellular-level studies in the tissue-culture laboratory,
and in pharmacological experiments. Coupled with this work, both
chemical and physical techniques are used to investigate the structure,
reactivity, and detailed stereochemistry of enzymes involved in the biosynthesis and metabolism of neuropeptides, peptide hormones, and
other neurotransmitters.
13
GT
Biosynthetic Engineering
P R O F E S S O R W. K E L LY
Resistance to antibacterial chemotherapies demands constant discovery

and development of new therapeutic agents. A substantial fraction of
antimicrobial natural products are biosynthesized by either non-ribosomal
peptide synthetases or polyketide synthases, which are multi-modular and
often multi-enzyme complexes. Evidence continues to mount supporting
that these enzyme classes are amenable to biosynthetic engineering in an
effort to generate designer metabolites, and the application of this
approach to generate novel antibacterial agents is being examined.
_______________________________________________________
Biomineralization
P R O F E S S O R S N. K R G E R A N D N. P O U L S E N
Computational Structural Biology

P R O F E S S O R S. H A RV E Y
A variety of computer modeling methods, including molecular graphics

and molecular mechanics (molecular dynamics, Monte Carlo, etc.), are
used to investigate structure-function relationships in biological macromolecules. Systems of interest range from individual biological macromolecules up to very large assemblies. Specifically, major efforts are made on
high-density lipoproteins, the packaging of RNA and DNA viral genomes,
the ribosome and its interactions with tRNAs and various cofactors, and
algorithm development. Most of this work involves close collaboration
with experimentalists, and students supplement their theoretical and computational work by doing experiments in collaborators laboratories.
_______________________________________________________
Oxygen Production in Plant Photosynthesis

Oxygenic photosynthesis is essential in the maintenance of life on earth.

This type of photosynthesis requires the concerted action of two reaction
centers that convert light energy into a transmembrane charge separation. One of these reaction centers, photosystem II (PS II), catalyzes the
oxidation of water and the production of molecular oxygen. PS II consists
both of integral membrane-spanning subunits and extrinsic subunits. The
extrinsic subunit manganese-stabilizing protein (MSP) prevents loss of
manganese from the active site and is required for optimal rates of oxygen evolution. Vibrational spectroscopy is used to obtain detailed information about structural changes occurring during oxygen production.
_______________________________________________________
Molecular Basis of Seleniums Role in Human Health

and Disease
The biochemistry and pharmacology of selenium are subjects of intense

interest because of strong evidence that a deficiency of this trace nutrient
plays a key role in diseases as diverse as cancer, heart disease, arthritis,
and AIDS. Structure-level information is obtained regarding the seleniumcontaining metabolites formed in normal and diseased human fluids and
tissues. Advanced separation and mass spectral techniques are utilized in
collaboration with the U.S. Centers for Disease Control and Prevention
and several medical schools. In addition, novel selenium-based anti-hypertensive agents have been developed that protect DNA against damage
caused by oxidants generated during cellular metabolism. Both aspects of
this project provide significant new information regarding the biochemical
link between selenium metabolism and human health and disease.
_______________________________________________________
Organized Nucleic Acids

P R O F E S S O R N. H U D
RNA and DNA form a number of fascinating higher order structures. NMR
spectroscopy is used to determine the structure of nucleic acid molecules
and assemblies, along with their cation-binding sites in the solution state.
Electron microscopy is used to study the condensation of DNA into nanometer-scale particles.
_______________________________________________________
The Role of ATP in Cystic Fibrosis

P R O F E S S O R S B. M I Z A I KO F F A N D C. K R A N Z
Abnormalities in ATP release are expected to play a major role in the

pathophysiology of cystic fibrosis (CF), a polyexocrinopathy characterized
by altered secretion of chloride by airway epithelia, pancreas, intestine,
and sweat ducts. The activation of the CF transmembrane conductance
regulator is associated with the release of ATP into the extracellular environment. A fundamental goal of research in this area is the laterally
resolved detection of transmitter molecules at cellular surfaces with high
temporal and spatial resolution using bifunctional scanning probes. This
concept is based on microfabricating an electroactive area into AFM tips,
and is expanding to the integration of amperometric nanobiosensors into
AFM probes, with the aim of quantitatively imaging ATP release events at
a single cell level.
Unicellular microalgae such as diatoms, radiolaria, and cocolithophores

have the remarkable ability to produce nanopatterned inorganic structures
made of SiO2 or CaCO3 (biominerals). This remarkable control over formation and 3-D assembly of a mineral under ambient conditions by far
exceeds the capabilities of human technology. State-of-the-art biochemical and molecular genetic techniques are employed to identify the
molecular and cellular machineries of these fascinating biomineralization processes.
_______________________________________________________
Protein Folding and Ligand Binding

PROFESSOR R. HERNANDEZ
Minimalist lattice and off-lattice models provide insight into the folding
behavior of proteins without suffering high computational costs. Monte
Carlo simulations of designed minimalist proteins are studied to provide
an understanding of the connection between protein structure and
dynamics. This, in turn, is being used to analyze the behavior of all-atom
dynamics in small peptides. In addition, computational techniques useful
for analyzing and predicting a binding partner to a particular agent are
being developed.
See also:
> Nano-biocomposites, page 26, Professor A. Ragauskas
> Bioorganic Chemistry of Polyketide and Nonribosomal Peptide

Antibiotics, page 22, Professor W. Kelly
> Mass Spectrometry and Proteomics, page 20,

Professor F. Fernandez
> Fluorescence Imaging of Cellular Reaction Dynamics, page 8,

Professor C. Payne
> Nanomechanics of Nucleic Acids and Proteins, page 27,

Professor L. Bottomley
> Nonthermal Processes at Biological Interfaces and

Development of Laser-based Mass Spectrometry Techniques,
page 10, Professor T. Orlando
> Fundamental Forces of Molecular Recognition, page 19,
Professor C. D. Sherrill
GT
> Multifunctional Scanning Nanoprobes, page 26,

Professors B. Mizaikoff and C. Kranz
> Bio-organometallic Catalysts, page 22, Professor C. Fahrni
> Bio-enabled Syntheses of Functional Inorganic Materials,

page 17, Professor N. Krger
> Chemical Ecology and Chemical Communication, page 23,

Professor J. Kubanek
> Biotechnological Approaches for Production of New Materials,

page 29, Professor S. May
> DNAPhotochemistry and Charge Transport, page 23,

Professor G. Schuster
> Biocatalysis, page 29, Professor A. Bommarius
> Novel Synthesis of Biofuels and Biochemicals, page 29,

Professor A. Ragauskas
14
> Fluorescence Probes for Intracellular Storage, Trafficking, and

Homeostasis of Trace Elements, page 16, Professor C. Fahrni
> Biogenic and Bioresponsive Conjugated Polymers, page 6,

Professor U. Bunz
> Electron Transfer in Enzymes, page 9, Professor B. Barry

> Design of Novel DNA-intercalating Topoisomerase Inhibitors
as Antitumor and Anti-infective Agents, page 22,
Professor A. Oyelere
15
GT
Inorganic
Chemistry:
Bioinorganic
Chemistry
and Inorganic
Materials
Research programs in inorganic chemistry include

dynamic efforts in the preparation and examination of
new materials, development of analytical methods for
the characterization of materials, bioinorganic chemistry,
and mechanistic inorganic chemistry. Facilities include
well-equipped synthetic laboratories, high-field solution
and solid-state NMR capabilities, Mssbauer and ESR
spectrometers, a SQUID magnetometer, and modern
X-ray fluorescence and diffraction equipment, electron
microscopes, and microfabrication facilities. In addition,
neutron and synchrotron X-ray instrumentation is used
extensively at several national laboratories.
Bioinspired Designs for Small-molecule Activation

P R O F E S S O R J. S O P E R
Biological multielectron chemistry provides the inspiration for development of new classes of multielectron reactions by coupling redox activity
at first-row metal ions to redox transformations at non-innocent
charge-localized ligands. Non-innocent transition metal complexes that
can store multiple redox equivalents in ligand-based electron reservoirs
are being developed for small-molecule functionalization, including:
1) novel electrophilic C-H activation and biomimetic O2 reduction;
and 2) controlled radical processes for low-barrier X-H bond-making
and bond-breaking.
_______________________________________________________
New Materials with Negative Thermal Expansion

PROFESSOR A. WILKINSON
Controlling thermal expansion is important. For example, 1) the bonding

of materials with widely differing thermal expansion coefficients leads to
interfacial stresses on heating or cooling; and 2) rapid temperature
changes can lead to the failure of materials with large thermal expansion
coefficients. Although most materials expand when heated (positive
expansion), there are some that display zero or negative thermal expansion. Compounds displaying negative thermal expansion are prepared
using low-temperature methods, and their properties examined.
_______________________________________________________
Fluorescence Probes for Intracellular Storage, Trafficking,

and Homeostasis of Trace Elements
P R O F E S S O R C. FA H R N I
Metal-specific fluorescent sensors are important tools in probing the role

of transition metals in cellular biology. Research includes the development of zinc-selective fluorescent sensors for two-photon excitation
microscopy (TPEM) to study the dynamics of labile zinc pools in cell cultures and tissues. Furthermore, fluorescence probes are developed for the
detailed mechanistic investigation of copper storage and trafficking. The
intracellular topography of labile metal pools is explored using these
cation-selective sensors in combination with immunofluorescence techniques. The underlying homeostatic mechanisms are studied by confocal
and multiphoton fluorescence microscopy as well as by synchrotron X-ray
fluorescence microscopy (at the Argonne National Laboratory).
16
GT
Magnetic Nanoparticles
P R O F E S S O R Z . J. Z H A N G
Research focuses on the synthesis and characterization of nanoparticles of

magnetic metal oxides such as ferrites, with an emphasis on chemical
control of magnetic properties. The goal is to understand the novel properties of magnetic nanoparticles at the atomic level, and toward this end,
an interdisciplinary approach has been developed that combines chemical
synthesis, transmission electron microscopy, X-ray and neutron diffraction,
Mssbauer spectroscopy, and magneto-optical measurements to systematically elucidate the relationships between magnetic properties and chemical composition/structure.
_______________________________________________________
Synthetic and Mechanistic Inorganic Chemistry

P R O F E S S O R E . K . BA R E F I E L D
Attempts to elucidate the chemical mechanisms of gas generation (H2,

N2O, N2, NH3) in nuclear waste storage tanks have led to the realization
that much is still unknown about the solution chemistry of nitrogen
oxyanions, especially in highly basic media. These gases result from nitrite
ion oxidation of metal chelating agents present in the waste. Aluminum
(III), which is also a waste constituent, catalyzes gas production most
likely through the formation of an aluminum nitrite species, and inferential
evidence suggests that NO is generated as an intermediate. Attempts are
made to prepare examples of aluminum nitrite for studies of their reactivity. Although NO is well characterized in the gas phase, very little is
known about its behavior in solution. Efforts are under way to synthesize
precursors to NO that will allow the study of its chemical behavior under
controlled conditions.
_______________________________________________________
Immobilized Single-Site Organometallic Catalysts
evaluated due to their importance in small-molecule catalysis and the

pharmaceutical industry. By comparing the catalytic activity and selectivity
of a specific catalyst on different supports, a detailed understanding of the
metal complex/support interface can be obtained and structure/function
relationships between supports and catalysts can be developed.
_______________________________________________________
Thermoelectrics
There is considerable interest in developing new materials that might

allow the replacement of refrigeration technology with efficient all-solidstate devices. Thermoelectric devices can be used to provide power from a
temperature difference or to produce a temperature difference when supplied with electrical power. Clathrate semiconductors with 3-D frameworks
of Si, Ge, or Sn and species such as Cs, Rb, K, Na, Sr, or Eu rattling inside
cavities in the framework are attractive thermoelectric materials. The disorder associated with the rattling has a big impact on their properties. The
occurrence and importance of disorder in clathrate thermoelectric materials are examined in collaboration with researchers at Argonne National
Laboratory and the University of Southern Florida.
_______________________________________________________
Bio-enabled Syntheses of Functional Inorganic Materials

P R O F E S S O R N. K R G E R
Direct syntheses of functional organic-inorganic hybrid materials are often

restricted by incompatible conditions required to form the desired organic
and ceramic phases. Novel methods are being developed based on the
mechanisms of biological mineral formation (biomineralization) to solve
this problem. Projects include the design of recombinant proteins with in
vitro mineral-forming activities, and the genetic engineering of diatoms
that produce functional SiO2-based structures.
P R O F E S S O R C. J O N E S
New approaches are being developed for the design of single-site metal
complex catalysts on silica surfaces. A variety of transition metal complex
catalysts (Ti-, Zr-, Hf-, Fe-, Ru-, Pd-, Cu-, Co-, or Zn-based) have been
immobilized on silica and polymer supports and utilized for the synthesis
of polymers, chiral pharmaceutical intermediates, and other organic products. This research sits at the interface of chemistry and chemical engineering and involves synthetic organic and organometallic chemistry,
materials characterization, and catalysis.
_______________________________________________________
Application of Synchrotron X-ray Methods

The extremely high intensity and high-energy X-ray beams that are available from synchrotrons provide unique opportunities for examining materials. They can be used to penetrate bulk samples and sample cells, and
they are so intense that reactions can be followed in real time. Methods
for the in-situ, real-time examination of cement hydration under oil well
conditions (up to 1000 bar and 250 C) are being developed and used in
collaboration with an industrial partner.
_______________________________________________________
Design and Synthesis of Transition Metal Catalyst Supports

P R O F E S S O R S M . W E C K , C. J O N E S, A N D C. D. S H E R R I L L
A large number of materials ranging from polymers to nanoparticles and

nanoporous silica are being evaluated as supports for transition metal
complex catalysts in this joint experimental/theoretical project. In particular, catalysts for carbon-carbon bond formations and epoxidations are
See also:
> Bio-organometallic Catalysts, page 22, Professor C. Fahrni
> Photoinduced Multielectron Chemistry for Solar Fuels Production, page 29,
Professor J. Soper
> Biomineralization, page 15, Professors N. Krger and N. Poulsen
17
GT
Computational
and
Theoretical
Chemistry
Programs in computational and theoretical chemistry emphasize the

development of new methods and applications to current problems:
nonlinear optical properties, polymerization dynamics, molecular
recognition, organic/metal interfaces, protein folding, bond-breaking
reactions, and charge transport in conjugated electronic materials.
These are highly complementary to a wide variety of experimental
programs described elsewhere. In addition to numerous high-end
computer workstations, the School of Chemistry and Biochemistry
has a 58-processor Pentium 4/Operton cluster and a 154-processor
Intel EM64T cluster networked with a high-speed Infiniband interconnect for parallel computations.
P R O F E S S O R K . B R OW N
Many materials exhibit low-temperature phase diagrams that are often

dominated by quantum effects. These quantum effects are studied by
building a quantum simulator composed of trapped atomic ions. A quantum simulator will be exponentially more efficient than a classical simulation, making it possible to rapidly calculate the quantum mechanical
properties of magnetic materials, superconductors, and molecules.
_______________________________________________________
Bond-breaking Reactions, Diradicals, and

Non-dynamical Correlation
P R O F E S S O R C. D. S H E R R I L L
Theoretical methods are being developed to treat systems featuring more

than one electron configuration, where electronic structure techniques
(Hartree-Fock molecular orbital theory, many-body perturbation theory,
density functional theory) can fail. Applications include studies of hydrogen transfer reactions, the role of diradical intermediates formed by anticancer agents, and the description of potential energy surfaces.
_______________________________________________________
Electronic Structure of Organic Semiconductors

and Their Interfaces
P R O F E S S O R S J. - L . B R DA S, S. M A R D E R , J. P E R RY, L . TO L B E RT,
AND M. WECK
Organic semiconductors (-conjugated molecules, oligomers, and polymer

materials) are increasingly used as active elements in new generations of
plastic electronic devices such as light-emitting diodes, solar cells, or fieldeffect transistors. Computational studies aim to: determine the geometric
and electronic structure of organic semiconductors in the ground state, in
the charged state, and in the excited state; evaluate the nature of their
interfaces with metal electrodes or other organic materials; and design
new materials with enhanced performance. Attention is also paid to the
description of single molecules that could be used as electronic components (i.e., molecular electronics). The theoretical investigations are
backed by strong collaborations with experimentalists, in particular with
those within the Center for Organic Photonics and Electronics.
GT
Despite the many successes of statistical mechanics in describing equilibrium and near-equilibrium behavior, truly non-equilibrium chemical dynamics remain poorly characterized by theory or computation. For example,
suspensions of driven colloidswith a shape that changes in size or orientationlead to macroscopic materials with emergent properties and complex solubility. Such systems are not presently well understood because
they involve several disparate time and length scales, but are increasingly
being explored experimentally using optical microscopy on various nanoparticle suspensions. These systems are studied using both molecular
dynamics simulations and reduced-dimensional representations.
_______________________________________________________
Nonlinear Optical Properties of -Conjugated

Chromophores
Quantum Simulations of Molecules and Materials
18
Far-From-Equilibrium Chemistry:
Swelling and Driven Colloids
P R O F E S S O R S J. - L . B R DA S, S. M A R D E R , J. P E R RY,
A N D C. FA H R N I
The ease with which -electrons can delocalize upon application of

an electromagnetic field makes conjugated chromophores ideally suited
for nonlinear optical (NLO) applications and their incorporation into
photonic or electro-optic devices. Computational methods are used to
establish structure-NLO property relationships and to design chromophores with enhanced second-order and/or third-order response. Major
efforts are currently devoted to the development of chromophores with
high two-photon absorption cross sections (that is, with the ability of
absorbing two photons simultaneously). The theoretical investigations
involve new conjugated systems with applications in all-optical signal
processing, 3-D nanofabrication, data storage, or metal biosensing in
cellular environments.
_______________________________________________________
Fundamental Forces of Molecular Recognition

P R O F E S S O R C. D. S H E R R I L L
Noncovalent interactions govern molecular recognition and biomolecular

structure. These interactions are explored through very high-level quantum
mechanical methods. The first definitive work on the simplest prototype of
aromatic pi-pi interactions, the benzene dimer, has been presented, and
investigations continue on how substituents tune pi-pi interactions.
Additionally, benchmark-quality results are obtained for other types of
noncovalent interactions. This work provides a better understanding of
supramolecular chemistry and improved models for biomolecules.
_______________________________________________________
Far-From-Equilibrium Chemistry:
Controlling Diffusion on Surfaces
Dynamics of Electronic Processes in -Conjugated Materials
P R O F E S S O R J. - L . B R DA S
Can one control the motion of metal atoms surfing on a metallic surface
and then anchor them at desired locations? Yes. An STM tip can literally be
used to move atoms one at a time. But if one wishes to move many atoms
with atomic precision to create a nanodevice, such a technique might be
painfully slow. An alternative approach is the modification of the surface
properties from a distance to encourage the diffusion of the absorbed molecules into desired patterns. The possibility of this mechanism was first
seen in stochastic surfaces models. The current and future work is focused
on the analysis of molecular dynamics models of metal surfaces and the
theoretical characterization of their interaction with external sources.
_______________________________________________________
Modeling Photophysics and Photochemistry in

Biological Systems
P R O F E S S O R S C. FA H R N I A N D J. - L . B R DA S
Recent advances make ab initio and semiempirical methods applicable to

the photochemistry and photophysics of biologically relevant molecules.
Processes being studied include the excited state properties of various fluorophores for the design of cation-selective sensors (used for confocal and
multiphoton imaging microscopy of labile zinc and copper pools in
live cells).
The operation of organics-based electronic devices requires the motion of

charge carriers and/or excitations along and between molecules or polymer chains. The dynamics of these processes are a key aspect determining
the efficiency of the devices; it can be described at the microscopic scale
by electron-transfer theory and energy-transfer theory. Theoretical studies
are aimed at developing electron/energy-transfer methodologies appropriate for -con-jugated systems and applying them to materials of interest
for device applications. These studies also characterize electronic coupling
and vibrational coupling in organic, mixed-valence systems.
See also:
> Organic Chemistry Using Phase Transfer Catalysis, Near Critical
Water, and Supercritical CO2, page 28, Professors C. Liotta and

C. Eckert
> Computational Structural Biology, page 14, Professor S. Harvey
> Protein Folding and Ligand Binding, page 19, Professor R. Hernandez
19
GT
Analytical
Chemistry
Research in analytical chemistry at Georgia Tech includes

sensor development, mass spectrometry, chromatographic and spectroscopic techniques, atmospheric chemistry, toxic waste disposal, and bioanalysis. The research
spans all aspects of method development, preparation
of functional materials, device fabrication, and electronic
signal processing. Collaborative studies involve pharmaceutical chemists, electrical and nuclear engineers, and
atmospheric scientists from academic institutions,
government, facilities, and industry.
Bioanalysis with Bioresponsive Materials

The design of materials that respond to specific biological cues is an area

of intense interest. For example, a new class of bioresponsive hydrogel
particles has been developed for applications in label-free biosensing and
bioanalysis. These microstructures simultaneously act as the biosensors
scaffolding/immobilization architecture, transducer, amplifier, and also
allow for broad tunability of the analyte concentration to which the particle is sensitive. The particles are exceedingly resistant to false signals due
to non-specific binding because the particles bioresponsivity is dependent
on the reversible displacement of antigen-antibody interactions. Future
work will include using the bioresponsive particles in specially designed
thin-film constructs in conjunction with other analytical techniques to
measure bioresponsivity.
_______________________________________________________
Mass Spectrometry and Proteomics
Advanced Mid-infrared Optical Sensor Systems
Magnetic Quartz Crystal Microbalance
P R O F E S S O R B. M I Z A I KO F F
P R O F E S S O R J. JA N ATA
Mid-infrared sensor systems operating in the spectral window from 220

m are particularly attractive for optical sensing because molecule-specific
information is provided by stimulation of ground vibrational modes. One
aim of this project is to miniaturize the light source (e.g., quantum cascade lasers), waveguide (e.g., integrated planar structures or hollow
waveguides), and detector (e.g., quantum well devices) to develop integrated devices for the determination of organic compounds in the liquid
and gas phases. Applications focus on environmental monitoring of
volatile organic compounds in surface and ground waters, and methane in
seawater (gas hydrates).
_______________________________________________________
Design of Materials for CHEMFETs
Microcantilever Array-based Biosensors

P R O F E S S O R L . B OT TO M L E Y
Biosensor devices based on the nanomechanical motion of microcantilevers are an emerging sensor platform. Molecular adsorption on a
microcantilever shifts its resonance frequency and induces bending. High
selectivity in response is achievable through the incorporation of biomolecular recognition elements into thin-film coatings on the cantilever. The
goal of this research is to develop plastic microcantilever-array technology
for biosensing applications. The intrinsic advantages of thermoplastic
arrays include low-cost, high-yield mass-production techniques and an
ease with which the mechanical properties of the cantilever can be tuned
to meet its intended application. Current effort is directed to the development of plastic microcantilever-based enzymatic assays.
_______________________________________________________
P R O F E S S O R S J. JA N ATA A N D M . J O S OW I C Z
Gels of organic semiconductors in ionic liquids are formulated as selective

layers to optimize the performance of solid-state chemical sensors, such
as chemically sensitive field-effect transistors. Metal nanoclusters are
incorporated into such gels to provide specific binding sites and the layers
are then applied to solid state CHEMFET gas sensing arrays.
20
GT
See also:
> New Technologies for Live Cell Imaging, page 10, Professor C. Payne
P R O F E S S O R F. F E R N A N D E Z
Proteomics, the scientific field dedicated to understanding the localization, identity, function, and interactions of proteins in biological systems,
holds great promise for studying the molecular basis of different types of
diseases important both in the United States (cancer, Alzheimers, diabetes), and in developing countries (malaria, dengue fever, etc.). Mass
spectrometry is one of the central techniques in proteomics. The development of creative ways of studying large molecules (e.g., proteins) and
small molecules (lipids, metabolites, drugs) by mass spectrometry, with an
emphasis on ambient, miniaturized ion sources and millisecond-scale ion
separations will provide new avenues for making fundamental discoveries
on the origin and treatment of disease.
_______________________________________________________
When placed in a magnetic field gradient, the resonant frequency of

the quartz crystal microbalance with paramagnetic materials deposited
on it changes according to the magnetic field strength. This effect is
expected to lead to the development of new sensitive instruments for
the measurement of the magnetic susceptibilities of materials such as
organic semiconductors.
> Cold Molecular Ions, page 9, Professor K. Brown

> Multifunctional Scanning Nanoprobes, page 26, Professors B. Mizaikoff
and C. Kranz
> Designed Bio-interfaces, page 26, Professors L. A. Lyon, M. Weck, and
A. Garcia
> Fundamentals of Colloidal Assembly, page 7, Professor L. A. Lyon
> Atmospheric Chemical Kinetics and Photochemistry, page 28,
Professor P. Wine
> Scanning Electrochemical Microscopy for the Investigation of
Complex Biogeochemical Processes, page 28, Professors B. Mizaikoff

and C. Kranz
Label-free Electrochemical DNA Hybridization Assay

P R O F E S S O R S J. JA N ATA A N D M . J O S OW I C Z
Polypyrrole with surface-immobilized DNA exhibits characteristic cyclic

voltammograms in an aqueous buffer. The shape of the voltammogram
changes dramatically upon hybridization with complementary DNA. The
difference voltammogram then serves as the tool for recognition of the
hybridization step. The implementation of this principle in large-scale
(10 x 10) microfabricated arrays is being developed as a tool for the rapid
diagnosis of infectious diseases.
21
GT
Organic
Chemistry:
Bioorganic
Chemistry
and New
Materials
Research programs in organic chemistry include initiatives

involving the synthesis of complex molecules, synthetic
methodology, and mechanistic physical organic chemistry.
Projects range from studies of organic photochemistry to
bioorganic and polymer chemistry. There are dynamic programs in the discovery of new medicinal agents and new
polymeric materials. Facilities include well-equipped laboratories for synthesis, the College of Sciences high-field
NMR Center, and a variety of other spectrometers and
chromatographic facilities.
Bioorganic Chemistry of Polyketide and Nonribosomal

Peptide Antibiotics
P R O F E S S O R W. K E L LY
Biosynthesis of these two categories of natural products is subdivided into

three discrete phases: biogenesis of any unique monomeric precursors;
assembly of the peptide/polyketide polymer; and the tailoring modifications required to impart the product with its biological activity. Enzymes
required for construction of core molecular scaffolds, via biosynthetically
unusual intramolecular cyclizations, appearing in families of metabolites
wherein the biological activity of a specific molecule is dictated by its
unique peripheral modifications, are of particular interest.
_______________________________________________________
Arene-Arene Interactions
P R O F E S S O R D. C O L L A R D
The electronic structure of arenes and polyarylenes is a result of conjugation along a molecule and the effect of molecular packing. Access to compounds in which aromatic systems are held atop one another affords the
opportunity to explore the influence of packing on the electronic structure
of conjugated polymers, an important class of materials for electronic and
optical applications. These studies make extensive use of organic synthesis, electrochemistry, and spectroscopic techniques (UV-vis-near IR,
ESR, fluorescence).
_______________________________________________________
Chemical Ecology and Chemical Communication

P R O F E S S O R J. K U BA N E K
The ecological roles and consequences of plant and animal chemical signals in aquatic environments are tested in the laboratory and at field sites
around the world to understand the mechanisms of chemical communication between living organisms. Ongoing projects include: 1) harmful algal
bloom toxin; 2) sex attraction and mate recognition among zooplankton;
3) receptor-binding mechanisms by which fish taste sponge chemical
defenses; 4) discovery of novel natural products with pharmaceutical
potential from aquatic organisms; 5) chemical defenses of tropical algae
against marine pathogens; and 6) freshwater community structures mediated by plant antifeedant compounds. This research involves multiple collaborations as part of an Institute-wide Signals in the Sea program that
supports interdisciplinary activities for graduate students in chemistry,
biology, and engineering.
_______________________________________________________
DNAPhotochemistry and Charge Transport

P R O F E S S O R G. S C H U S T E R
Design of Novel DNA-intercalating Topoisomerase Inhibitors

as Antitumor and Anti-infective Agents
P R O F E S S O R A . OY E L E R E
Anthracylines make up a common class of topoisomerase-targeting anticancer agents. Key examples presently in clinical use include doxorubicin
and daunomycin. However, use of anthracyclines is limited by severe side
effects including acute and systemic toxicity. (All anthracyclines are cardiotoxic.) The primary objective of this project is to develop a broad spectrum
of next-generation anthracycline antitumor agents with lower toxicity. This
makes use of strategies to identify new surrogates for the anthracycline
glycone moiety.
_______________________________________________________
Bio-organometallic Catalysts
P R O F E S S O R C. FA H R N I
The distribution of metal ions in seawater can be directly correlated with

their abundance in biological systems. Consequently, palladium, rhodium,
iridium, and platinum are not found in any naturally occurring metalloproteins. Nevertheless, these cations are excellent catalysts for a wide variety
of organometallic reactions. Research is focused on combining the rich
chemistry of platinum metals with the advantage of proteins to catalyze
reactions with high regio- and stereo-selectivity. Novel bio-organometallic catalysts are developed by the redesign of structurally well-characterized proteins.
22
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DNA is a remarkable molecule with the ability to self-recognize and

organize, which could result in the development of new materials.
Oxidation of DNA generates a radical cation, which can migrate over long
distances through the DNA until it is eventually trapped at a GG step.
Trapping of the radical cation causes irreversible reactions that may lead
to mutation if not repaired. The efficiency of radical cation transport
through DNA is much higher than had been anticipated, and experiments
are designed and carried out to understand and explore this effect.
_______________________________________________________
Two-photon Chemistry
P R O F E S S O R S. M A R D E R
Dyes that simultaneously absorb two photons enable one to excite materials with very high spatial selectivity only at the focus of a laser beam.
Molecules with donor-acceptor-donor (D-A-D) and acceptor-donor-acceptor (A-D-A) structural motifs exhibit exceptionally large two-photon
absorptivities. Two-photon absorbing molecules and materials with additional chemical and optical activity are now being designed and synthesized that can be used as sources of radicals and acids, as photo-deprotecting groups, and for biological imaging and sensing.
Alkynylated Heterocycles
Highly alkynylated heterocycles are made through the intermediacy of

1,4-diethynyl-2,3,5,6-tetraaminobenzene synthons. While the tetraamine
is very unstable, semi-protected derivatives can be handled with ease.
These materials promise to be molecular n-type semiconductors and interesting in thin-film transistor and LED applications, as well as precursors
for carbon-rich solid-state materials.
_______________________________________________________
Photoacids, Photobiology, and Photopolymerization

P R O F E S S O R L . TO L B E RT
Certain molecules become strong acids upon irradiation and can be used
to initiate a variety of reactions, including proton transfer and photopolymerization. The dynamics of proton transfer can be examined by timeresolved spectroscopy to develop structure-activity relationships between
particular substitution patterns in a photoacid and the excited-state
activity. A particular class of proteins is being examined that represents
a unique example of natural photoacids.
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Georgia Techs programs in nanoscience and technology

span initiatives in the Schools of Chemistry and Biochemistry, Physics, and Materials Science and Engineering, as well as other engineering disciplines. Materials
under investigation include metals, semiconductors, and
organics for use in applications as diverse as electron
and photonic devices, catalysis, and bioassays.
Nanochemistry
New Properties of Noble Metal Nanoparticles

P R O F E S S O R S M . E L - S AY E D A N D Z . L . WA N G
Due to their small size, noble metal nanoparticles have very strong surface plasmon absorption in the visible region that is sensitive to their
shape. This is due to the coherent oscillation of the free electrons across
the particles from one surface to the other. This electronic excitation
imparts unusual properties such as an enhancement of the fluorescence
yield by a factor of over a million in gold nanorods, and efficient heating
of the rod, causing it to melt in ~30 ps by absorbing ~60 fJ of photon
energy. Studies are focused on understanding the unusual new properties
in these nanoparticles and their assemblies.
_______________________________________________________
Optical Properties of Individual Nanoparticles

PROFESSOR R. DICKSON
Long-Range Energy Transfer in Biomaterials
See also:
P R O F E S S O R A . R AG AU S K A S
Recent studies suggest that the compact, network polymer nature of

lignin allows for efficient energy transfer. The photoexcitation is rapidly
distributed to other thermodynamically favored sites within the matrix.
Although the fundamental photochemical principles associated with this
phenomena are well established for synthetic linear polymers, the fundamental photochemistry for lignin chemistry is lacking because of the lack
of appropriate model compounds. The goal of this program is to synthesize a series of unique polyaromatic dendritic model compounds to test
the fundamental hypothesis that energy transfer occurs in ligninlike structures.
_______________________________________________________
Organic Electronics
P R O F E S S O R S S. M A R D E R , M . W E C K , L . TO L B E RT, U. BU N Z ,
A N D D. C O L L A R D
There is currently much interest in organic electronics, i.e., the fabrication

and study of electronic and optoelectronic devices such as light-emitting
diodes, photovoltaics, and phototransistors, based on readily processed,
low-cost, organic molecular or polymeric materials. A key requirement for
the further development of this field, and for the stimulus to develop new
types of devices, is the availability of materials with enhanced mobilities
relative to those presently available, approaching that of amorphous silicon. Accordingly, research is focusing on understanding charge transport
in: transition-metal organometallic compounds, photo-cross-linkable hole
and electron transport polymers, discotic liquid crystalline materials, and
ligand-functionalized nanoparticles and composites.
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> Protease Inhibitors, page 13, Professor J. Powers

> Electronic Structure of Organic Semiconductors and Their Interfaces,
page 18, Professors J.-L. Brdas, S. Marder, J. Perry, L. Tolbert, and M. Weck
Unique brightly fluorescing, photoactivated nanoparticles are prepared

and characterized. Much brighter and more robust than organic dye molecules, these advanced nanomaterials are utilized both as optical memory
elements and as photoactivated biological labels.
_______________________________________________________
Nanopatterning and Enhanced Film Growth Using

Low-energy Electrons
> Self-assembled Copolymers, page 5, Professor M. Weck

> Biosynthetic Engineering, page 15, Professor W. Kelly
> Polyphilic Fluoroalkyl Conjugated Polymers, page 5, Professor D. Collard
> Biogenic and Bioresponsive Conjugated Polymers, page 6,
Professor U. Bunz
> Threaded and Cyclic Macromolecules, page 6, Professor H. Beckham
> Designed Bio-interfaces, page 26, Professors L. A. Lyon, M. Weck, and
A. Garcia
> Organic Chemistry Using Phase Transfer Catalysis, Near Critical
Water, and Supercritical CO2, page 28, Professors C. Liotta and C. Eckert
> Novel Synthesis of Biofuels and Biochemicals, page 29,
Professor A. Ragauskas
> Oligonucleotide-Small Molecule Interactions, page 12,
Professor A. Oyelere
New approaches to film growth using low-energy electron beamenhanced deposition are being developed. The new techniques currently
focus on growth of semiconductor surfaces such as SiC and are part of a
larger-scale effort to produce devices based on nanographitic systems.
The diffraction and inelastic scattering of low-energy electrons are
exploited to produce nanopatterns on surfaces. This technique, developed
by the Orlando group, is called diffraction in electron-stimulated desorption (DESD). Efforts are also under way to advance the theoretical
description of DESD and experimentally develop DESD as a novel method
for obtaining holographic 3-D images of nanostructures with atomicscale resolution.
_______________________________________________________
Multi-photon 3-D Micro- and Nanofabrication

Two-photon laser excitation of photoactive materials can be used to

fabricate 3-D micro- and nanoscale structures from polymeric, metallic,
and semiconductor materials. Such structures are being developed with
the goal of fabricating and integrating highly functional photonic
microdevices such as 3-D optical circuits, switches and routing devices,
waveguide couplers, and microlasers. Activities in this area include the
development of photoactive materials, ultrafast laser-based patterning,
modeling and fabricating structures, and characterization of the optical
properties of fabricated microstructures. Extension of this research into
3-D patterning of biocompatible or biologically active materials is being
pursued with the goal of providing new tools and capabilities for
tissue engineering.
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Nanomechanics of Nucleic Acids and Proteins

The atomic force microscope can be used to correlate the mechanical properties of individual biomolecules with their structure. Probe tips chemically
functionalized with molecular recognition elements enable contact with
objects at specific loci. For example, when a single 5 (or 3) biotinylated
DNA molecule, covalently anchored on the opposite end to a surface, is
brought into contact with a streptavidin-coated cantilever, retraction of the
scanner enables the direct measure of the molecules elasticity. Systematic
variation of the nucleic acid orientation and sequence affords correlation of
the mechanical properties with the structure. When this experiment is performed in the presence of DNA-binding drugs and/or proteins, information
about how these agents impact DNA elasticity is obtained.
_______________________________________________________
See also:
> Two-photon Chemistry, page 23, Professor S. Marder
> Self-assembled Copolymers, page 5, Professor M. Weck
> Magnetic Nanoparticles, page 17, Professor Z. J. Zhang
> Synthesis and Characterization of Nanocrystals and Arrays, page 8,
Professor R. Whetten
Piezoelectric Nanogenerators
P R O F E S S O R Z . L . WA N G
Innovative nanotechnologies allow for the conversion of mechanical

energy (such as body movement, muscle stretching), vibration energy (such
as acoustic/ultrasonic wave), and hydraulic energy (such as body fluid and
blood flow) into electrical energy that can be used to power nanodevices
without using a battery. This has a huge potential impact in the miniaturization of integrated nanosystems by reducing the size of the power generator and improving its efficiency and power density.
_______________________________________________________
Nano-biocomposites
Multifunctional Scanning Nanoprobes
P R O F E S S O R B. M I Z A I KO F F A N D D R . C. K R A N Z
Rod-like nanostructures have been synthesized in the past few years from
several polysaccharides including cellulose, chitin, and xylan. Nanocellulose
possesses a variety of unique properties such as crystallinity. Nanocellulose
particles form a liquid crystalline chiral nematic phase that has potential
applications in the design of novel nonlinear optics and electronic display
units. In addition, nanocellulose crystals can be incorporated into synthetic
polymers including polyvinyl alcohol (PVA), poly(butylacrylate) styrene,
and polypropylene, and the resulting biocomposites exhibit substantial
improvements in physical performance. Efforts continue in the development
of new nano-biocomposites that exhibit enhanced physical properties and
unique ultrastructures.
_______________________________________________________
Microfabrication using focused ion beam (FIB) technology enables the integration of micro- and nano-electrodes into atomic force microscopy (AFM)
cantilevers. The benefits of merging AFM with SECM include the direct correlation of structural information with chemical surface activity at
nanoscale lateral resolution. This concept is expanded by chemical modification of the electroactive area leading to imaging nanobiosensors, scanning amalgam nanoelectrodes, and tip-integrate potentiometric nanoelectrodes (e.g., the pH nanosensor). Moreover, the combination of integrated
AFM/SECM technology with nearfield scanning optical microscopy (NSOM)
and confocal imaging techniques provides new insights for the investigation of complex biological systems, including the imaging of enzyme
activity and characterization of cellular signaling processes.
_______________________________________________________
Designed Bio-interfaces
P R O F E S S O R S L . A . LYO N, M . W E C K , A N D A . G A R C I A
Responsive biomaterials, based on microgel bioconjugates having multiple

orthogonal functionalities, can be attuned to specific applications including
cellular targeting, controlled drug delivery, and the reduction of inflammatory responses to implants. Functionalities may include non-biofouling
materials, cellular recognition molecules, and degradable crosslinks. Further
research involves the cell-directed assembly of hydrogel nanoparticles possessing specific antigens or surface receptors. These films are then used to
direct the growth and adhesion of cells at the interface. Another goal is to
study cell proliferation on a microgel surface in order to design templates
for assembling polymeric films. This approach will allow us to design substrates for evolving materials based on a cells response to the underlying
hydrogel nanoparticles.
Nanomechanics of Carbon Nanotubes, Nanosprings,

and Nanocoils
The mechanical properties of carbon-based nanomaterials can be correlated

with their structure using the atomic force (AFM) and transmission electron
(TEM) microscopes. Nano objects, grown by chemical vapor deposition, are
covalently attached to the AFM probe tip using an electrical discharge
method. Monitoring AFM cantilever deflection, oscillation amplitude, and
resonance during the cycled movement of the scanner enables a direct
measure of the mechanical response to compression. By judicious selection
of the surface chemistry of the substrate the nano object is brought into
contact with, buckling, slip-stick motion, and adhesion of the nano object
can be observed and quantified. This information will aid in the design of
next-generation composite materials comprised of carbon nanotubes dispersed in a polymeric matrix.
Controlled Growth of Oxide Nanostructures

P R O F E S S O R Z . L . WA N G
Nanowire- and nanotube-based materials have been demonstrated as

building blocks for nanocircuits, nanosystems, and nano-optoelectronics.
Controlled growth of aligned oxide nanowires is important for many technological applications. This research focuses on our recent progress in
growing aligned oxide nanostructures and the characterization of their
properties for applications in sensors, electron field emission, light emitting,
spintronics, and mechanics.
_______________________________________________________
Targeted Drug Delivery

Anti-cancer drugs target any rapidly dividing cells in the body, leading to
harsh side effects such as hair loss, nausea, and fatigue. It is important to
develop ways to avoid healthy cells, and deliver the drugs only to the cancerous cells. Hydrogel nanoparticles have been developed that specifically
target cancer cells. The extensive landscape of synthetic and structural
modifications that can be made to these nanostructures makes them
potentially generalizable to a wide range of targeting applications.
26
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27
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Environmental
Chemistry and
Sustainable
Technologies:
Energy,
Biorenewable
Resources,
and Green
Chemistry
Research in environmental chemistry is an interdisciplinary program including traditional areas of chemistry

(physical, organic, inorganic chemistry) with other areas
of science and engineering (biology, chemical engineering, and earth and atmospheric sciences) at Georgia
Tech. Combined with projects directed towards the
development of sustainable sources of energy and other
resources, this area presents tremendous opportunities
to develop solutions for profound challenges faced by
humankind that relate to the economy, health, and
national security.
Atmospheric Chemical Kinetics and Photochemistry

P R O F E S S O R P. W I N E
Chemical change in the atmosphere is driven largely by reactions of photochemically generated free radicals. A variety of optical and mass spectrometric techniques are employed to study important atmospheric chemical processes. Results provide input into models of atmospheric transport
and chemical transformation that are employed to understand important
societal issues such as global climate change, stratospheric ozone depletion, urban air quality, and acid precipitation. The studies also aid in
establishing free-radical thermochemistry, and for testing rate theories
and ab methods applied to open-shell systems. Areas of emphasis
include atmospheric sulfur oxidation, radical-catalyzed destruction of
ozone, aerosol formation and growth, chemistry of the cold upper troposphere, and elucidation of the role of weakly bound radical-molecule
complexes in atmospheric chemistry.
_______________________________________________________
Scanning Electrochemical Microscopy for the Investigation

of Complex Biogeochemical Processes
P R O F E S S O R S B. M I Z A I KO F F A N D C. K R A N Z
Scanning electrochemical microscopy (SECM) provides information on

(electro)chemical processes occurring at the solid/liquid, liquid/liquid
interface with lateral resolution in the sub-micrometer range suitable for
non-destructive investigations of biological systems, e.g., biocorrosion
processes occurring at microbe-mineral interfaces. This procedure allows
for the analysis of dissimilatory Fe(III) reduction (a central component of
biogeochemical cycling of Fe, including weathering of Fe(III)-containing
clays and minerals), biomineralization of Fe(II)-bearing minerals such as
magnetite, and dissolution processes at microbe/mineral interfaces. This
interdisciplinary project is a collaborative effort with T. DiChristina
(Biology), M. Taillefert (EAS), A. Fedorov (ME), and P. Hesketh (ME).
_______________________________________________________
Organic Chemistry Using Phase Transfer Catalysis, Near

Critical Water, and Supercritical CO2
P R O F E S S O R S C. L I OT TA A N D C. E C K E RT
28
GT
One of the aims of green chemistry is to use environmentally benign

chemicals to perform syntheses and other processes. At high temperatures and under pressure, carbon dioxide and water take on unique solvating powers that facilitate a number of processes that are not possible
in other media. The solvents are inexpensive, safe, and easy to remove.
Phase transfer catalysts facilitate reactions between reagents in different
phases (solid-liquid or two-immiscible liquids). The mechanisms and
applications of this catalysis are investigated in order to develop mechanistic and computer models (in a collaboration with Professor R.
Hernandez) for these heterogeneous processes.
Photoinduced Multielectron Chemistry for Solar

Fuels Production
P R O F E S S O R J. S O P E R
Catalysts for the conversion of solar energy into chemical fuels must couple photoinduced 1e- excitation to fuel-forming 2e- bond-making and
bond-breaking redox reactions. New molecular designs are being developed for such photocatalytic multielectron chemistry. Current efforts target
the basic science of water oxidation in photoinduced O-O bond-forming
reactions and multielectron proton-coupled electron transfer (PCET) for
H2 production. Experimental studies of reaction mechanisms are augmented by computation to guide the design of new metal catalysts
and ligand architectures.
_______________________________________________________
Energy and Fuels from Renewable Resources

P R O F E S S O R S C. J O N E S A N D A . R AG AU S K A S
With the high cost of crude oil and instability of world energy supplies,
the need for fuels and chemicals from renewable feeds has never been
greater. The United States has a large biomass resource that can be
tapped as a green CO2 neutral energy source. New methodologies for
biomass dissolution and catalytic conversion into fuels such as hydrogen
and alkanes are being developed.
_______________________________________________________
Planetary and Environmental Surface Science

Low-temperature ice surfaces are ubiquitous in the universe, and the reactions that occur on these surfaces are very important in atmospheric and
planetary surface science. The detailed dynamics involved in the interaction
of small molecules and radiation with ice are being investigated to address
fundamental questions regarding the uptake and ionization of acids and
salts on model ice and aerosol surfaces. The subsequent photochemistry of
these complicated surfaces and interfaces is then examined using quantumstate-resolved laser schemes. The interaction of radiation with low-temperature ices governs the formation of planetary atmospheres such as those
observed in the Jovian system, and stimulated reactions on or within lowtemperature ice can lead to the formation of pre-biotic molecules. The
research uses state-of-the-art surface science techniques to help
astronomers and planetary scientists unravel complicated data from the
Galileo and Cassini space missions.
_______________________________________________________
Novel Synthesis of Biofuels and Biochemicals

Improved conversion of lignocellulosic biomass into biofuels is a high-priority

national research goal that will enhance the nations environmental performance and national security. New studies take advantage of recent advances
in ionic liquids to develop new chemical reactions that will convert renewable biomass lignin into high-value chemical components including phenol
derivatives, polycarboxylate, and/or lignin fragments for fuel additives.
Employing modern oxidative chemistry, these studies are directed at investigating novel catalytic oxidative chemistry with polyoxygenated aromatic
structures in ionic liquids.
Biotechnological Approaches for Production of

New Materials
Biotechnology is increasingly incorporated into many industrial processes

throughout the world and many materials of the future will be produced
using advanced biologically based approaches. Advanced enzyme technology approaches are used to achieve the efficient and controllable enzymatic synthesis of materials outside of living cells. One approach focuses
on cell-free biocatalytic processes to overcome the severe limitations
imposed on precursor monomers by cell permeability and cell toxicity.
Two major thrusts are: 1) enzymatic production of chiral, biodegradable
polyesters that possess novel functionalities and unique material properties; and 2) enzymatic production of chiral polyamides with novel
material properties.
_______________________________________________________
Biocatalysis
PROFESSOR A. BOMMARIUS
Projects in biochemical engineering include studies of biocatalysis, biotransformations, and enzyme stability. This research seeks to find novel
and improved biocatalysts for efficient processes, often to provide complex, enantiomerically pure compounds important in the life-science
industries. The approach involves the evolution of an imperfect enzyme,
which serves as a template, into different directions of desired activity.
These directions are tested, and different directed evolution protocols are
compared in the laboratory. Novel catalysts are also sought, especially
redox enzymes and racemases, primarily through sequence analogy with
the help of databases. The function of several annotated oxidases has
been demonstrated with this technique. Lastly, the kinetic stability of
these proteins is investigated so as to predict stability as a function of
media components.
See also:
> Oxygen Production in Plant Photosynthesis, page 14, Professor B. Barry
> Electron Transfer in Enzymes, page 9, Professor B. Barry
29
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The Faculty
Descriptions of research programs appear on pages 4-229.
E. Kent Barefield
Professor Inorganic Chemistry
Associate Dean
404.894.3300
kent.barefield@chemistry.
gatech.edu
Bridgette Barry
Professor Biochemistry
404.385.6085
bridgette.barry@chemistry.
gatech.edu
Haskell W. Beckham
Professor Polymer Chemistry
404.894.4198
haskell.beckham@ptfe.
gatech.edu
Andreas Bommarius
Professor
Biochemical Engineering
404.385.1334
andreas.bommarius@chbe.
gatech.edu
Lawrence A. Bottomley
Professor Analytical Chemistry
404.894.4014
lawrence.bottomley@chemistry.
gatech.edu
Jean-Luc Brdas
Professor Computational
Physical Chemistry
Chair in Molecular Design and
Eminent Scholar
404.385.4986
jean-luc.bredas@chemistry.
gatech.edu
Ken Brown
Assistant Professor
Physical Chemistry
404.894.4002
ken.brown@chemistry.gatech.edu
Uwe Bunz
Professor Organic and
Polymer Chemistry
404.385.1795
uwe.bunz@chemistry.gatech.edu
30
GT
David M. Collard
Professor Organic and
Polymer Chemistry
Associate Chair
404.894.4026
david.collard@chemistry.
gatech.edu
Robert M. Dickson
Professor Physical Chemistry
404.894.4007
dickson@chemistry.gatech.edu
Donald F. Doyle
Associate Professor
Biochemistry
404.894.4002
donald.doyle@chemistry.
gatech.edu
Charles A. Eckert
J. Erskine Love Jr. Institute
Professor Chemical
Engineering
Director, Separations Center
404.854.9344
charles.eckert@chbe.gatech.edu
Mostafa A. El-Sayed
Julius Brown Chair
Physical Chemistry
Regents Professor; Director,
Laser Dynamics Lab
404.894.0292
mostafa.elsayed@chemistry.
gatech.edu
Christoph J. Fahrni
Associate Professor
Bioinorganic and
Organic Chemistry
404.385.1164
fahrni@chemistry.gatech.edu
Facundo Fernandez
Assistant Professor
Analytical Chemistry
404.385.4432
facundo.fernandez@chemistry.
gatech.edu
Steven Harvey
Professor and Georgia Research
Alliance Eminent Scholar
Structural Biology
404.385.4498
steve.harvey@biology.gatech.edu
L. Andrew Lyon
Associate Professor
404.894.4090
andrew.lyon@chemistry.
gatech.edu
Rigoberto Hernandez
Associate Professor
Computational Physical
Chemistry
404.894.0594
hernandez@chemistry.gatech.edu
Seth Marder
Professor Organic Chemistry
404.385.6048
seth.marder@chemistry.
gatech.edu
James C. Powers
Regents Professor
Biochemistry and Organic
Chemistry
404.894.4038
james.powers@chemistry.
gatech.edu
Nicholas Hud
Associate Professor
Biochemistry
404.385.1162
hud@chemistry.gatech.edu
Sheldon W. May
Regents Professor
Biochemistry
404.894.4052
sheldon.may@chemistry.
gatech.edu
Arthur Ragauskas
Associate Professor
Paper Chemistry
404.894.9701
arthur.ragauskas@chemistry.
gatech.edu
Alfred Merrill
Professor and Smithgall Chair
of Biology Biochemistry
404.385.2842
al.merrill@biology.gatech.edu
William S. Rees Jr.

Professor Inorganic and
Materials Chemistry
404.894.4002
will.rees@chemistry.gatech.edu
Boris Mizaikoff
Associate Professor
404.894.4030
boris.mizaikoff@chemistry.
gatech.edu
Gary B. Schuster
Vasser Woolley Chair
Organic Chemistry
Dean, College of Sciences
404.894.3300
gary.schuster@cos.gatech.edu
Thomas M. Orlando
Professor Physical and
School Chair
404.894.4012
thomas.orlando@chemistry.
gatech.edu
C. David Sherrill
Associate Professor
Theoretical Physical
Chemistry
404.894.4037
david.sherrill@chemistry.
gatech.edu
Adegboyega (Yomi) Oyelere

Assistant Professor
Biochemistry
404.894.4047
adegboyega.oyelere@chemistry.
gatech.edu
Jake Soper
Assistant Professor
Inorganic Chemistry
404.894.4022
jake.soper@ptfe.gatech.edu
Jiri (Art) Janata

Professor and Eminent Scholar
404.894.4828
jiri.janata@chemistry.gatech.edu
Christopher W. Jones
Associate Professor
Chemical Engineering
404.385.1683
christopher.jones@chbe.
gatech.edu
Wendy Kelly
Assistant Professor Biochemistry
404.385.1154
wendy.kelly@chemistry.gatech.edu
Nils Krger
Assistant Professor Biochemistry
404.894.4228
nils.kroger@chemistry.gatech.edu
Julia Kubanek
Assistant Professor
Biological Chemistry
404.894.4002
julia.kubanek@biology.gatech.edu
Charles L. Liotta
Regents Professor
Organic Chemistry
Vice Provost for Research/
Dean of Graduate Studies
404.894.8885
charles.liotta@carnegie.gatech.edu
Christine Payne
Assistant Professor
Physical Chemistry
404.894.4002
christine.payne@chemistry.
gatech.edu
Joseph Perry
404.385.6046
joe.perry@chemistry.gatech.edu
Mohan Srinivasarao
Associate Professor
Polymer Chemistry
404.894.9348
mohan.srinivasarao@ptfe.
gatech.edu
Laren M. Tolbert
Professor Organic Chemistry
404.894.4002
laren.tolbert@chemistry.
gatech.edu
Zhong Lin Wang

Regents Professor Physical
Chemistry
Director, Center for Nanostructure Characterization
and Fabrication
404.894.8008
zhong.wang@mse.gatech.edu
Marcus Weck
Associate Professor Organic
and Polymer Chemistry
404.385.1796
marcus.weck@chemistry.
gatech.edu
Robert L. Whetten
404.894.8255
robert.whetten@chemistry.
gatech.edu
Angus P. Wilkinson
404.894.4036
angus.wilkinson@chemistry.
gatech.edu
Loren D. Williams
Professor Biochemistry
404.894.9752
loren.williams@chemistry.
gatech.edu
Paul H. Wine
404.894.3425
paul.wine@chemistry.gatech.edu
C. P. Wong
Professor Material and
Polymer Chemistry
404.894.8391
cp.wong@mse.gatech.edu
Z. John Zhang
404.894.6368
john.zhang@chemistry.
gatech.edu
Information about the research interests

of individual faculty may be found at
www.chemistry.gatech.edu.
31
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Atlanta: Showpiece
of the South
Graduate Admisions
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, Georgia 30332-0400
Atlanta is the nations southeastern hub of culture, science, technology,

education, medicine, and commerce. The city lies among the rolling
hills of northwestern Georgia at an altitude of 1,050 feet. It enjoys
Phone: Cameron Tyson, 404-894-8227

E-mail: grad.info@chemistry.gatech.edu
mild winters, yet its altitude protects it from extreme heat. With a moderate cost of living and a diverse population, the city offers numerous
dining and social establishments, summer festivals, and sporting
events.
Ford Environmental
Science and
Technology Building
Atlanta, home of the Martin Luther King Jr. Center for Nonviolent
Social Change, The Carter Center, and the U.S. Centers for Disease
Molecular Science and

Engineering Building
(2006)
Petit Institute for

Bioengineering and
Bioscience
Control and Prevention, consistently ranks among Americas most livable cities. Peachtree Street, Atlantas central thoroughfare, originates
downtown and proceeds through the rich nightlife of the Midtown and
Buckhead neighborhoods. The Woodruff Memorial Arts Center houses
a concert hall, the Alliance Theater, and an arts college. The High
Museum of Art hosts exhibits of national and international significance
and maintains an outstanding permanent collection. The Fox Theatre, a
downtown landmark, regularly features Broadway road shows. The
Atlanta Symphony Orchestra and Chorus perform more than 100 concerts each season. Musical productions are performed in a diverse
array of clubs and concert halls throughout the city.
Boggs
Chemistry
Building
Outdoor activities abound in and around Atlanta. A drive of just a

few hours allows you to enjoy the Smokey Mountain National Park,
beaches on the Georgia and Florida coasts, and the Okeefenokee
Swamp National Park. Closer to home, Atlanta boasts the
Chattahoochee National Forest, Lake Lanier, and Lake
Allatoona, which host numerous water activities as well as
P
Chemistry and Biochemistry Buildings
quiet retreats. Other sites of interest include the Underground

Atlanta shopping district, Zoo Atlanta, the Botanical Gardens,
and superb golf courses. Piedmont Park, located in Midtown
Atlanta, is one of Americas most prized urban parks.
Sports activity is constant in Atlanta, as the city hosts
numerous track and field, bicycle, and motor-sport competitions. The 50,000-seat Turner Field is home to Braves baseball, while the Falcons NFL team plays in the Georgia Dome.
Basketballs Hawks and the NHLs Thrashers play in the nearby
Philips Arena.
Brand new Campus Recreation Center
32
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Chemistry and Biochemistry at Georgia Tech

nanoscience, theoretical chemistry, and environmental chemistry. Collaborations with the

Development and Delivery

chemistry and biochemistry

Ford Environmental Science and Technology Building

Financial Support for

research laboratory. A series of literature examinations is administered

toral degree is the ability to carry out independent research as

demonstrated by the completion of published work.

GRE general examination. Applications from international students must be

The School of Chemistry and Biochemistry participates in the

accompanied by a TOEFL score. Most applications are received and consid-

Bioinformatics and Paper Science and Engineering multidisciplinary

ered between November and February. Competition for fellowships and

degree programs, and in the Nanoscience and Technology

stipend supplements is intense, and especially qualified students are encour-

aged to apply early.

chemistry and biochemistry

chemistry and biochemistry

Physical Chemistry: Single Molecules, Surfaces,

chemistry and biochemistry

Highly functionalized copolymers have important applications, ranging

Polyphilic Fluoroalkyl Conjugated Polymers

Alkyl, perfluoroalkyl, and aromatic segments of molecules often segregate

Poly(paraphenyleneethynylene)s (PPE) and

The synthesis of conjugated polymers is an important field in organic

chemistry and biochemistry

Fundamentals of Colloidal Assembly

The use of colloidal particles and assemblies is ubiquitous amongst such

Oligopeptides as Building Blocks in Molecular Tectonics

Polymers for Microelectronics and Photovoltaics

Threaded and Cyclic Macromolecules

The increasing demand by the electronics industry for high-temperature,

Rotaxanated polymers consist of cyclic molecules threaded onto linear

Polymer Bonding Materials for Low-cost Chip Packaging

NMR Studies of Fluids in Porous Media

Biogenic and Bioresponsive Conjugated Polymers

Novel reworkable, fast-curing, high-performance materials are being

chemistry and biochemistry

Bubble Array Formation of Conjugated Polymers

Nanoporous materials containing interconnected microscopic cavities are

New Surfaces and Functionalized Poly(lactide)s for

> Dynamics of Electronic Processes in Conjugated Materials, page 19,

Advances in tissue engineering rely on cells retaining their function when

Molecularly Imprinted Polymers (MIPs)

> Two-photon Chemistry, page 23, Professor S. Marder

Molecularly imprinted polymers (MIPs) are synthesized in such a way that

chemistry and biochemistry

The experimental physical chemistry program at Georgia

Fluorescence microscopy reveals the subcellular location, concentration,

Transition metal nanoparticles are synthesized with different sizes and

Synthesis and Characterization of Nanocrystals and Arrays

The motivation of research into nanocrystals stems from the need to

Single-molecule Orientational Microscopy

chemistry and biochemistry

Nonlinear Optical Properties of Organic Photonic Materials

Cold Molecular Ions

The reaction dynamics of molecules at millikelvin temperatures exhibit

Electron Transfer in Enzymes

Long-distance electron transfer in proteins involves step-wise reactions

Femtosecond Dynamics of Semiconductor Nanoparticles

chemistry and biochemistry

Oxide Surface Chemistry