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Publications


JANUARY 2007

MULTIGRID FDTD WITH CHOMBO
Z. Meglicki, S. K. Gray, and B. Norris
Computer Phys. Comm. 176 (2), 109-120 (2007)

SHORTENING OF A LASER PULSE WITH A SELF-MODULATED
PHASE AT THE FOCUS OF A LENS
Y. Li and R. Crowell
Optics Lett. 32 (1), 93-95 (2007)

DECOMPOSITION OF ACETALDEHYDE: EXPERIMENT
AND DETAILED THEORY
K. S. Gupte, J. H. Kiefer, R. S. Tranter, S. J. Klippenstein,
and L. B. Harding
Proc. of the Combustion Inst. 31 (1), 167-174 (2007)

OXIDATION PATHWAYS IN THE REACTION OF
DIACETYLENE WITH OH RADICALS
J. P. Senosiain, S. J. Klippenstein, and J. A. Miller
Proc. of the Combustion Inst. 31 (1), 185-192 (2007)

ON THE FORMATION AND DECOMPOSITION OF C7H8
S. J. Klippenstein, L. B. Harding, and Y. Georgievskii
Proc. of the Combustion Inst. 31 (1), 221-229 (2007)

COMBUSTION OF CO/H2 MIXTURES AT ELEVATED
PRESSURES
R. Sivaramakrishnan, A. Comandini, R. S. Tranter,
K. Brezinsky, S. G. Davis, and H. Wang
Proc. of the Combustion Inst. 31 (1), 429-437 (2007)

MAGNETIC MOMENTS OF SMALL BIMETALLIC
CLUSTERS: ConMnm
M. B. Knickelbein
Phys. Rev. B 75 (1), 014401-1 — 014401-6 (2007)

REACTION OF O2 WITH THE HYDROGEN ATOM IN
WATER UP TO 350 °C
I. Janik, D. M. Bartels, T. W. Marin, and C. D. Jonah
J. Phys. Chem. A 11 (1), 79-88 (2007)

TETRAALKYLPHOSPHONIUM POLYOXOMETALATES:
ELECTROACTIVE, "TASK-SPECIFIC" IONIC LIQUIDS
P. G. Rickert, M. R. Antonio, M. A. Firestone, K-A. Kubatko,
T. Szreder, J. F. Wishart, and M. L. Dietz
Dalton Trans. 5, 529-531 (2007)

Cs+-SELECTIVE ION EXCHANGE AND MAGNETIC
ORDERING IN A THREE-DIMENSIONAL FRAMEWORK
URANYL VANADIUM(IV) PHOSPHATE
T. Y. Shvareva, S. Skanthakumar, L. Soderholm, A. Clearfield,
and T. E. Albrecht-Schmitt
Chem. Mater. 19 (2), 132-134 (2007)

CATION—CATION INTERACTIONS AND
ANTIFERROMAGNETISM IN Na[Np(V)O2(OH)2]: SYNTHESIS,
STRUCTURE AND MAGNETIC PROPERTIES
P. M. Almond, S. Skanthakumar, L. Soderholm, and P. C. Burns
Chem. Mater. 19 (2), 280-285 (2007)

SURFACE DIFFRACTION STUDY OF THE HYDRATED
HEMATITE (1102) SURFACE
K. S. Tanwar, C. S. Lo, P. J. Eng, J. G. Catalano, D. A. Walko,
G. E. Brown, Jr., G. A. Waychunas, A. M. Chaka, and T. P. Trainor
Surface Sci. 601 (2), 460-474 (2007)

UNIMOLECULAR THERMAL FRAGMENTATION OF
ORTHO-BENZYNE
X. Zhang, A. T. Maccarone, M. R. Nimios, S. Kato,
V. M. Bierbaum, G. B. Ellison, B. Ruscic, A. C. Simmonett,
W. D. Allen, and H. F. Schaefer, III
J. Chem. Phys. 126 (4), 044312-1 — 044312-20 (2007)

ALIGNMENT DYNAMICS IN A LASER-PRODUCED PLASMA
C. Höhr, E. R. Peterson, N. Rohringer, J. Rudati, D. A. Arms,
E. M. Dufresne, R. W. Dunford, D. L. Ederer, E. P. Kanter,
B. Krässig, E. C. Landahl, R. Santra, S. H. Southworth, and L. Young
Phys. Rev. A 75 (1), 011403-1 — 011403-4 (2007)

FEBRUARY 2007

SUBSTRATE EFFECTS ON SURFACE PLASMONS IN
SINGLE NANOHOLES
K. L. Shuford, S. K. Gray, M. A. Ratner, and G. C. Schatz
Chem. Phys. Lett. 435 (1-3), 123-126 (2007)

STRUCTURE AND REACTIVITY OF THE DOLOMITE
(104)-WATER INTERFACE: NEW INSIGHTS INTO THE
DOLOMITE PROBLEM
P. Fenter, Z. Zhang, C. Park, N. C. Sturchio, X. M. Hu, and
S. R. Higgins

Geochim. Cosmochim. Acta 71 (3), 566-579 (2007)

SOLUTION-PHASE STRUCTURAL CHARACTERIZATION
OF SUPRAMOLECULAR ASSEMBLIES BY
MOLECULAR DIFFRACTION
J. L. O'Donnell, X. Zuo, A. J. Goshe, L. Sarkisov, R. Q. Snurr,
J. T. Hupp and D. M. Tiede
J. Am. Chem. Soc. 129 (6), 1578-1585 (2007)

STRUCTURE OF RUTILE TiO2 (110) IN WATER AND 1 MOLAL
Rb+ AT pH 12: INTER-RELATIONSHIP AMONG SURFACE
CHARGE, INTERFACIAL HYDRATION STRUCTURE, AND
SUBSTRATE STRUCTURAL DISPLACEMENTS
Z. Zhang, P. Fenter, N. C. Sturchio, M. J. Bedzyk,
M. L. Machesky, and D. J. Wesolowski
Surface Sci. 601 (4), 1129-1143 (2007)

THERMAL BEAM OF METASTABLE KRYPTON ATOMS
PRODUCED BY OPTICAL EXCITATION
Y. Ding, S.-M. Hu, K. Bailey, A. M. Davis, R. W. Dunford,
Z.-T. Lu, T. P. O'Connor, and L. Young
Rev. Sci. Instr. 78 (2) 023103-1 — 023103-4 (2007)

DIRECT MEASUREMENT AND THEORETICAL CALCULATION
OF THE RATE COEFFICIENT FOR Cl + CH3 IN THE RANGE
FROM T = 202 - 298 K
J. K. Parker, W. A. Payne, R. J. Cody, F. L. Nesbitt, L. J. Stief,
S. J. Klippenstein, and L. B. Harding
J. Phys. Chem. A 111 (6), 1015-1023 (2007)

ULTRAFAST STRUCTURAL REARRANGEMENT IN THE
MLCT EXCITED STATE FOR COPPER(I) bis-PHENANTHROLINES
IN SOLUTION
G. B. Shaw, C. D. Grant, H. Shirota, E. W. Castner, Jr., G. J. Meyer,
and L. X. Chen
J. Am. Chem. Soc. 129 (7), 2147-2160 (2007)

CONTROL OF MOLECULAR ENERGY REDISTRIBUTION
PATHWAYS VIA SURFACE PLASMON GATING
G. P. Wiederrecht, J. E. Hall, and A. Bouhelier
Phys. Rev. Lett. 98 (8), 083001-1 — 083001-4 (2007)

GAUSSIAN-4 THEORY
L. A. Curtiss, P. C. Redfern, and K. Raghavachari
J. Chem. Phys. 126 (8) 084108-1 — 084108-12 (2007)

MARCH 2007

CHARGE TRANSFER INITIATED NITROXYL CHEMISTRY ON FREE
SILVER CLUSTERS Ag2-5-: SIZE EFFECTS AND MAGIC COMPLEXES
J. Hagen, L. D. Socaciu-Siebert, J. Le Roux, D. Popolan, S. Vajda, T. M.
Bernhardt, and L. Wöste
Intl. J. Mass. Spectr., Chava Lifshitz Memorial Issue, 261, 152-158 (2007)

MOLECULAR STRUCTURAL DYNAMICS OF PHOTOACTIVE
TRANSITION METAL COMPLEXES IN SOLAR ENERGY CONVERSION
STUDIED BY ULTRAFAST OPTICAL SPECTROSCOPY AND LITR-XAS
L. X. Chen, G. B. Shaw, E. C. Wasinger, X. Zhang, K. Attenkofer,
and G. Jennings
AIP Conf. Proc. 882, 844-848 (2007)

ELECTRIC FIELD ENHANCEMENT AND LIGHT TRANSMISSION IN
CYLINDRICAL NANOHOLES
K. L. Shuford, M. A. Ratner, S. K. Gray, and G. C. Schatz
J. Comput. Theor. Nanosci. 4 (2), 239-246 (2007)

OPTICAL PROPERTIES OF GOLD NANOPARTICLES PRODUCED BY
THE ASSEMBLY OF SIZE-SELECTED CLUSTERS: COVERING THE
FULL VISIBLE WAVELENGTH RANGE IN THE SMALLEST PARTICLE
SIZE REGIME
S. Vajda, G. P. Wiederrecht, A. Bouhelier, G. Y. Tikhonov, N. Tomaczyk,
B. Lee, S. Seifert, and R. E. Winans
Collect. Czech. Chem. Commun. 72 (1), 121-128 (2007)

ULTRAFAST PULSE RADIOLYSIS USING A TERAWATT LASER
WAKEFIELD ACCELERATOR
D. A. Oulianov, R. A. Crowell, D. J. Gosztola, I. A. Shkrob,
O. J. Korovyanko, and R. C. Rey-de-Castro
J. Appl. Phys. 101 (5), 053102-1 — 053102-9 (2007)

ANHARMONIC CHARGE TRANSFER VIBRONIC STATES AND
LUMINESCENCE DYNAMICS OF URANYL COMPOUNDS
G. K. Liu and V. S. Vikhnin
Chem. Phys. Lett. 437 (1-3), 56-60 (2007)

DISSOCIATION OF 1,1,1-TRIFLUOROETHANE BEHIND REFLECTED
SHOCK WAVES: SHOCK TUBE/TIME-OF-FLIGHT MASS
SPECTROMETRY EXPERIMENTS
B. R. Giri and R. S. Tranter
J. Phys. Chem. A 111 (9), 1585-1592 (2007)

THERMOCHEMISTRY OF THE EXTRACTION OF BISMUTH(III)
WITH BIS(2-ETHYLHEXYL) PHOSPHORIC AND 2-ETHYLHEXYL-
PHENYLPHOSPHONIC ACIDS
T. S. Hannel, E. O. Otu, and M. P. Jensen
Solvent Extr. Ion Exchange 25 (2), 241-256 (2007)

SYNTHESIS, STRUCTURE AND MAGNETISM OF Np2O5
T. Z. Forbes, P. C. Burns, S. Skanthakumar, and L. Soderholm
J. Am. Chem. Soc. Commun. 129 (10), 2760-2761 (2007)

SHOCK TUBE/TIME-OF-FLIGHT MASS SPECTROMETER FOR
HIGH TEMPERATURE KINETIC STUDIES
R. S. Tranter, B. R. Giri, and J. H. Kiefer
Rev. Sci. Instr. 78 (3), 034101-1 — 034101-11 (2007)

MEASUREMENT OF THE X-RAY MASS ATTENUATION
COEFFICIENT AND DETERMINATION OF THE IMAGINARY
COMPONENT OF THE ATOMIC FORM FACTOR OF TIN OVER
THE ENERGY RANGE OF 29-60 keV
M. D. de Jonge, C. Q. Tran, C. T. Chantler, Z. Barnea, B. B. Dhal,
D. Paterson, E. P. Kanter, S. H. Southworth, L. Young, M. A. Beno,
J. A. Linton, and G. Jennings
Phys. Rev. A 75 (3), 032702-1 — 032702-14 (2007)

HYDROXYL RADICAL SELF-RECOMBINATION REACTION AND
ABSORPTION SPECTRUM IN WATER UP TO 350 °C
I. Janik, D. M. Bartels, and C. D. Jonah
J. Phys. Chem. A. 111 (10), 1835-1843 (2007)

INTERPOLATING MOVING LEAST-SQUARES METHODS FOR
FITTING POTENTIAL ENERGY SURFACES: AN APPLICATION
TO THE H2CN UNIMOLECULAR REACTION
Y. Guo, L. B. Harding, A. F. Wagner, M. Minkoff, and D. L. Thompson
J. Chem. Phys. 126 (10), 104105-1— 9 (2007)

ELECTRIC DEFLECTION STUDIES OF RHODIUM CLUSTERS
M. K. Beyer and M. B. Knickelbein
J. Chem. Phys. 126 (10), 104301-1 — 104301-7 (2007)

GEOMETRY OF HYDROGEN BONDS FORMED BY LIPID
BILAYER NITROXIDE PROBES: A HIGH-FREQUENCY PULSED
ENDOR/EPR STUDY
T. I. Smirnova, A. I. Smirnov, S. V. Paschenko, and O. G. Poluektov
J. Am. Chem. Soc. Commun. 129 (12), 3476-3477 (2007)

THEORY OF X-RAY ABSORPTION BY LASER-DRESSED ATOMS
C. Buth and R. Santra
Phys. Rev. A 75 (3), 033412-1 — 033412-12 (2007)

MAGNETIC ENDOHEDRAL METALLOFULLERENES WITH
FLOPPY INTERIORS
M. Qian, S. V. Ong, S. N. Khanna, and M. B. Knickelbein
Phys. Rev. B 75 (10), 104424-1 — 104424-6 (2007)

APRIL 2007

STRUCTURES OF DIMERIC HYDROLYSIS PRODUCTS OF THORIUM
R. E. Wilson, S. Skanthakumar, G. Sigmon, P. C. Burns, and
L. Soderholm
Inorg. Chem. 46 (7), 2368-2372 (2007)

SOLUTE-INDUCED DISSOLUTION OF HYDROPHOBIC IONIC
LIQUIDS IN WATER
P. G. Rickert, D. C. Stepinski, D. J. Rausch, R. M. Bergeron,
S. Jakab, and M. L. Dietz
Talanta 72 (1), 315-320 (2007)

EXPERIMENTAL AND THEORETICAL RATE CONSTANTS
FOR CH4 + O2 ® CH3 + HO2
N. K. Srinivasan, J. V. Michael, L. B. Harding, and S. J. Klippenstein
Combustion and Flame 149 (1-2), 104-111 (2007)

BRIDGING ARSENATE SURFACE COMPLEXES ON THE
HEMATITE (0 1 2) SURFACE)
J. G. Catalano, Z. Zhang, C. Park, P. Fenter, and M. J. Bedzyk
Geochim. et Cosmochim. Acta 71 (8), 1883-1897 (2007)

QUANTUM STATE-RESOLVED PROBING OF STRONG-FIELD-
IONIZED XENON ATOMS USING FEMTOSECOND HIGH-ORDER
HARMONIC TRANSIENT ABSORPTION SPECTROSCOPY
Z-H. Loh, M. Khalil, R. E. Correa, R. Santra, C. Buth, and S. R. Leone
Phys. Rev. Lett. 98 (14), 143601-1 — 14360-4 (2007)

REVERSE-MICELLE FORMATION IN THE PARTITIONING OF
TRIVALENT f-ELEMENT CATIONS BY BIPHASIC SYSTEMS
CONTAINING A TETRAALKYLDIGLYCOLAMIDE
M. P. Jensen, T. Yaita, and R. Chiarizia
Langmuir 23 (9), 4765-4774 (2007)

ELECTRIC DOUBLE LAYER AT METAL OXIDE SURFACES:
STATIC PROPERTIES OF THE CASSITERITE-WATER
INTERFACE
L. Vlcek, Z. Zhang, M. L. Machesky, P. Fenter, J. Rosenqvist,
D. J. Wesolowski, L. M. Anovitz, M. Predota, and P. T. Cummings
Langmuir 23 (9), 4925-4937 (2007)

THE CURIUM AQUA ION
S. Skanthakumar, M. R. Antonio, R. E. Wilson, and L. Soderholm
Inorg. Chem. 46 (9), 3485-3491 (2007)

EXCITED STATE DYNAMICS OF LIQUID WATER: INSIGHT
FROM THE DISSOCIATION REACTION FOLLOWING TWO-PHOTON
EXCITATION
C. G. Elles, I. A. Shkrob, R. A. Crowell, and S. E. Bradforth
J. Chem. Phys. 126 (16), 164503-1 — 164503-8 (2007)

PHASING OF RESONANT ANOMALOUS X-RAY REFLECTIVITY
SPECTRA AND DIRECT FOURIER SYNTHESIS OF ELEMENT-
SPECIFIC PARTIAL STRUCTURES AT BURIED INTERFACES
C. Park and P. A. Fenter
J. Appl. Cryst. 40 (2), 290-301 (2007)

GOLD-COATED TRANSITION-METAL ANION [Mn13@Au20]-
WITH ULTRAHIGH MAGNETIC MOMENT
J. Wang, J. Bai, J. Jellinek, and X. C. Zeng
J. Am. Chem. Soc. 129 (14), 4110-4111 (2007)

MAY 2007

LOCAL POLARITY AND HYDROGEN BONDING INSIDE THE Sec14p
PHOSPHOLIPID-BINDING CAVITY: HIGH-FIELD MULTI-FREQUENCY
ELECTRON PARAMAGNETIC RESONANCE STUDIES
T. I. Smirnova, T. G. Chadwick, M. Z. Voinov, O. Poluektov, J. van Tol,
A. Ozarowski, G. Schaaf, M. M. Ryan, and V. A. Bankaitis
Biophys. J. 92 (10), 3686-3695 (2007)

EXTRACTION OF LANTHANIDES (III) AND Am(III) BY MIXTURES
OF MALONAMIDE AND DIALKYLPHOSPHORIC ACID
B. Gannaz, R. Chiarizia, M. R. Antonio, C. Hill, and G. Cote
Solvent Extr. Ion Exch. 25 (3), 313-337 (2007)

THIRD PHASE FORMATION IN THE EXTRACTION OF INORGANIC
ACIDS BY TBP IN n-OCTANE
R. Chiarizia and A. Briand
Solvent Extr. Ion Exch. 25 (3), 351-371 (2007)

ON THE COMBINATION REACTIONS OF HYDROGEN ATOMS WITH
RESONANCE-STABILIZED HYDROCARBON RADICALS
L. B. Harding, S. J. Klippenstein, and Y. Georgievskii
J. Phys. Chem. A 111 (19), 3789-3801 (2007)

STRANGE KINETICS OF THE C2H6 + CN REACTION EXPLAINED
Y. Georgievskii and S. J. Klippenstein
J. Phys. Chem. A 111 (19), 3802-3811 (2007)

DETERMINATION OF THE RATE CONSTANT FOR THE OH(C2P)
+ OH(C2P) ® O(3P) + H2O REACTION OVER THE TEMPERATURE
RANGE 293-373 K
M-K. Bahng and R. G. Macdonald
J. Phys. Chem. A 111 (19), 3850-3861 (2007)

RELAXATION, INCUBATION, AND DISSOCIATION IN CO2
S. Saxena, J. H. Kiefer, and R. S. Tranter
J. Phys. Chem. A 111 (19), 3884-3890 (2007)

DETERMINATION OF SPIN-ORBIT BRANCHING FRACTIONS IN
THE PHOTODISSOCIATION OF HALOGENATED HYDROCARBONS
H. Fan and S. T. Pratt
J. Phys. Chem. A 111 (19), 3901-3906 (2007)

KINETICS OF THE REACTION OF METHYL RADICAL WITH
HYDROXYL RADICAL AND METHANOL DECOMPOSITION
A. W. Jasper, S. J. Klippenstein, L. B. Harding, and B. Ruscic
J. Phys. Chem. A 111 (19), 3932-3950 (2007)

HIGH-TEMPERATURE RATE CONSTANTS FOR CH3OH
+ Kr ® PRODUCTS, OH + CH3OH ® PRODUCTS, OH + (CH3)2CO
® CH2COCH3 + H2O, AND OH + CH3 ® CH2 + H2O
N. K. Srinivasan, M.-C. Su, and J. V. Michael
J. Phys. Chem. A 111 (19), 3951-3958 (2007)

MEASUREMENTS AND MODELING OF DO2 FORMATION IN
THE REACTIONS OF C2D5 AND C3D7 RADICALS WITH O2
E. G. Estupinan, J. D. Smith, A. Tezaki, S. J. Klippenstein, and C. A. Taatjes
J. Phys. Chem. A 111 (19), 4015-4030 (2007)

REACTION KINETICS OF CO + HO2 ® PRODUCTS: AB INITIO
TRANSITION STATE THEORY STUDY WITH MASTER
EQUATION MODELING
X. You, H. Wang,. E. Goos, C-J. Sung, and S. J. Klippenstein
J. Phys. Chem. A 111 (19), 4031-4042 (2007)

INITIAL STEPS OF AROMATIC RING FORMATION IN A
LAMINAR PREMIXED FUEL-RICH CYCLOPENTENE FLAME
N. Hansen, T. Kasper, S. J. Klippenstein, P. R. Westmoreland,
M. E. Law, C. A. Taatjes, K. Kohse-Höinghaus, J. Wang, and T. A. Cool
J. Phys. Chem. A 111 (19), 4081-4092 (2007)

ELECTRON INJECTION BY A NANOWIRE IN THE BUBBLE REGIME
B. Shen, Y. Li, K. Nemeth, H. Shang, Y-C. Chae, R. Soliday, R. Crowell,
E. Frank, W. Gropp, and J. Cary
Phys. Plasmas 14 (5), 053115-1 — 053115-5 (2007)

RESONANT ANOMALOUS X-RAY REFLECTIVITY AS A PROBE OF
ION ADSORPTION AT SOLID-LIQUID INTERFACES
P. Fenter, C. Park, K. L. Nagy, and N. C. Sturchio
Thin Solid Films 515 (14), 5654-5659 (2007)

TETRAALKYLPHOSPHONIUM POLYOXOMETALATE IONIC LIQUIDS:
NOVEL, ORGANIC–INORGANIC HYBRID MATERIALS
P. G. Rickert, M. R. Antonio, M. A. Firestone, K-A. Kubatko, T. Szreder,
J. F. Wishart, and M. L. Dietz
J. Phys. Chem. B 111 (18), 4685-4692 (2007)

INTERPOLATING MOVING LEAST-SQUARES METHODS FOR
FITTING POTENTIAL ENERGY SURFACES: COMPUTING
HIGH-DENSITY POTENTIAL ENERGY SURFACE DATA FROM
LOW-DENSITY AB INITIO DATA POINTS
R. Dawes, D. L. Thompson, Y. Guo, A. F. Wagner, and M. Minkoff
J. Chem. Phys. 126 (18), 184108-1 — 184108-11 (2007)

STRUCTURE AND MORPHOLOGY OF HYDROXYLATED
AMORPHOUS ALUMINA SURFACES
S. P. Adiga, P. Zapol, and L. A. Curtiss
J. Phys. Chem. C 111 (20), 7422-7429 (2007)

JUNE 2007

BENCHMARK ATOMIZATION ENERGY OF ETHANE: IMPORTANCE
OF ACCURATE ZERO-POINT VIBRATIONAL ENERGIES AND
DIAGONAL BORN-OPPENHEIMER CORRECTIONS FOR A
‘SIMPLE’ ORGANIC MOLECULE
A. Karton, B. Ruscic, and J. M. L. Martin
J. Molec. Structure: THEOCHEM 811 (1-3), 345-353 (2007)

THE STRUCTURE OF THE HYDRATED ELECTRON. PART 1.
MAGNETIC RESONANCE OF INTERNALLY TRAPPING WATER
ANIONS: A DENSITY FUNCTIONAL THEORY STUDY
I. A. Shkrob
J. Phys. Chem. A 111 (24), 5223-5231 (2007)

THE STRUCTURE OF THE HYDRATED ELECTRON. PART 2.
A MIXED QUANTUM/CLASSICAL MOLECULAR DYNAMICS
EMBEDDED CLUSTER DENSITY FUNCTIONAL THEORY:
SINGLE— EXCITATION CONFIGURATION INTERACTION STUDY
I. A. Shkrob, W. J. Glover, R. E. Larsen, and B. J. Schwartz
J. Phys. Chem. A 111 (24), 5232-5243 (2007)

ELECTROMAGNETICALLY INDUCED TRANSPARENCY FOR X-RAYS
C. Buth, R. Santra, and L. Young
Phys. Rev. Lett. 98 (25), 253001-1— 253001-4 (2007)

A TWO TRANSITION STATE MODEL FOR RADICAL–MOLECULE
REACTIONS: APPLICATIONS TO ISOMERIC BRANCHING IN THE
OH–ISOPRENE REACTION
E. E. Greenwald, S. W. North, Y. Georgievskii, and S. J. Klippenstein
J. Phys. Chem. A 111 (25), 5582-5592 (2007)

ANOMALOUS SMALL-ANGLE X-RAY SCATTERING CHARACTERIZATION
OF BULK BLOCK COPOLYMER/NANOPARTICLE COMPOSITES
B. Lee, C-T. Lo, S. Seifert, N. L. Dietz Rago, R. E. Winans, and
P. Thiyagarajan
Macromol. 40 (12), 4235-4243 (2007)

DISSOCIATIVE IONIZATION OF HOT C3H5 RADICALS
H. Fan, L. B. Harding, and S. T. Pratt
Mol. Phys. 105 (11-12), 1517-1534 (2007)

JULY 2007

LIGHT-INDUCED METASTABLE STATES IN FERROELECTRIC OXIDES
G. K. Liu, V. S. Vikhnin, and S. E. Kapphan
Opt. Mater. 29 (11), 1394-1399 (2007)

MACROSCALE ASSEMBLY OF PEPTIDE NANOTUBES
K. Lu, L. Guo, A. K. Mehta, W. S. Childers, S. N. Dublin, S. Skanthakumar,
V. P. Conticello, P. Thiyagarajan, r. P. Apkarian, and D. G. Lynn
Chem. Comm. 26, 2729-2731 (2007)

REFLECTED SHOCK TUBE AND THEORETICAL STUDIES OF
HIGH-TEMPERATURE RATE CONSTANTS FOR OH + CF3H «
CF3 + H2O and CF3 + OH ® PRODUCTS
N. K. Srinivasan, M.-C. Su, J. V. Michael, S. J. Klippenstein, and
L. B. Harding
J. Phys. Chem. A 111 (29), 6822-6831 (2007)

AUGUST 2007

QUANTITATIVE LATERAL FORCE MICROSCOPY STUDY OF
THE DOLOMITE (104)–WATER INTERFACE
S. R. Higgins, X. Hu, and P. Fenter
Langmuir 23 (17), 8909-8915 (2007)

PORTAL-BASED KNOWLEDGE ENVIRONMENT FOR
COLLABORATIVE SCIENCE
K. Schuchardt, C. Pancerella, L. A. Rahn, B. Didier, D. Kodeboyina,
D. Leahy, J. D. Myers, O. O. Oluwole, W. Pitz, B. Ruscic, J. Song,
G. von Laszewski, and C. Yang
Concurrency Computat.: Pract. Exper. 19 (12), 1703-1716 (2007)

A SPECTROSCOPIC AND COMPUTATIONAL INVESTIGATION
OF THE VANADOMOLYBDATE LOCAL STRUCTURE IN THE
LYONSITE PHASE Mg2.5VMoO8
J. P. Smit, H-S. Kim, I. Saratovsky, K. B. Stark, G. Fitzgerald,
G. W. Zajac, J-F. Gaillard, K. R. Poeppelmeier, and P. C. Stair
Inorg. Chem. 46 (16), 6556-6564 (2007)

AB INITIO METHODS FOR REACTIVE POTENTIAL SURFACES
L. B. Harding, S. J. Klippenstein, and A. W. Jasper
Phys. Chem. Chem. Phys. 9 (31), 4055-4070 (2007)

REFLECTED SHOCK TUBE STUDIES OF HIGH-TEMPERATURE
RATE CONSTANTS FOR OH + C2H2 AND OH + C2H4
N. K. Srinivasan, M.-C. Su, and J. V. Michael
Phys. Chem. Chem. Phys. 9 (31), 4155-4163 (2007)

SHOCK TUBE STUDY OF DISSOCIATION AND RELAXATION
IN 1,1-DIFLUOROETHANE AND VINYL FLUORIDE
H. Xu, J. H. Kiefer, R. Sivaramakrishnan, B. R. Giri, and R. S. Tranter
Phys. Chem. Chem. Phys. 9 (31), 4164-4176 (2007)

ASSOCIATION RATE CONSTANTS FOR REACTIONS BETWEEN
RESONANCE-STABILIZED RADICALS: C3H3 + C3H3, C3H3 +
C3H5, AND C3H5 + C3H5
Y. Georgievskii, J. A. Miller, and S. J. Klippenstein
Phys. Chem. Chem. Phys. 9 (31), 4259-4268 (2007)

DETERMINATION OF THE RATE CONSTANT AND PRODUCT
CHANNELS FOR THE RADICAL-RADICAL REACTION
NCO(X 2P) = C2H5(X 2A") AT 293 K
R. G. Macdonald
Phys. Chem. Chem. Phys. 9 (31), 4301-4314 (2007)

THEORY, MEASUREMENTS, AND MODELING OF OH AND HO2
FORMATION IN THE REACTION OF CYCLOHEXYL RADICALS
WITH O2
A. M. Knepp, G. Meloni, L. E. Jusinski, C. A. Taatjes, C. Cavallotti,
and S. J. Klippenstein
Phys. Chem. Chem. Phys. 9 (31), 4315-4331 (2007)

COPPER ß-DIKETONATE MOLECULAR SQUARES AND THEIR
HOST-GUEST REACTIONS
C. Pariya, C. R. Sparrow, C-K. Back, G. Sandí, F. R. Fronczek, and
A. W. Maverick
Angew. Chem. Intl. Ed. 46 (33), 6305-6308 (2007)

A U(V) CHALCOGENIDE: SYNTHESIS, STRUCTURE, AND
CHARACTERIZATION OF K2Cu3US5
D. L. Gray, L. A. Backus, H-A. Krug von Nidda, S. Skanthakumar,
A. Loidl, L. Soderholm, and J. A. Ibers
Inorg. Chem. 46 (17), 6992-6996 (2007)

TRACKING ELECTRONS AND ATOMS IN A PHOTOEXCITED
METALLOPORPHYRIN BY X-RAY TRANSIENT ABSORPTION
SPECTROSCOPY
L. X. Chen, X. Zhang, E. C. Wasinger, K. Attenkofer, G. Jennings,
A. Z. Muresan and J. S. Lindsey
J. Am. Chem. Soc. 129 (31), 9616-9618 (2007)

STRATEGY FOR BETTER ORDERING IN DIBLOCK COPOLYMER
BASED NANOCOMPOSITES
C-T. Lo, B. Lee, N. L. Dietz Rago, R. E. Winans, and P. Thiyagarajan
Macromol. Rapid Commun. 28 (16), 1607-1612 (2007)

ADVANCED SOFTWARE FOR THE CALCULATION OF
THERMOCHEMISTRY, KINETICS, AND DYNAMICS
R. Shepard
J. Phys.: Conf. Series 78, 012067 (2007)

POSITRON YIELD AS A FUNCTION OF ENERGY AT APosS - THE
ARGONNE POSITRON SOURCE
S. D. Chemerisov, C. D. Jonah, H. Chen, Y. C. Jean, D. M. Schrader,
and A. W. Hunt
Nucl. Instr. and Meth. in Physics Res. B 261 (1-2), 904-907 (2007)

ON THE NATURE OF INFRARED ABSORBING TRAPPED ELECTRON
CENTER IN LOW-TEMPERATURE ICE-Ih
I. A. Shkrob
Chem. Phys. Lett. 443 (4-6), 289-292 (2007)

DOPED HELIUM CLUSTERS ANALYZED THROUGHT QUANTUM
CHEMISTRY METHODS
M. P. de Lara-Castells, R. Prosmiti, D. Lopez-Duran, G. Delgado-Barrio,
P. Villarreal, F. A. Gianturco, and J. Jellinek
Intl. J. Quantum Chem. 107 (14), 2902-2921 (2007)

SEPTEMBER 2007

SELF-CONSISTENT TIGHT BINDING MOLECULAR DYNAMICS
STUDY OF TiO2 NANOCLUSTERS IN WATER
S. Erdin, Y. Lin, J. W. Halley, P. Zapol, P. Redfern, and L. Curtiss
J. Electroanalytical Chem. 607 (1-2), 147-157 (2007)

COMPUTATIONAL STUDY OF FLUORESCENCE SCATTERING
BY SILVER NANOPARTICLES
M. H. Chowdhury, S. K. Gray, J. Pond, C. D. Geddes, K. Aslan,
and J. R. Lakowicz
J. Opt. Soc. Am. B 24 (9), 2259-2267 (2007)

SECONDARY KINETICS OF METHANOL DECOMPOSITION:
THEORETICAL RATE COEFFICIENTS FOR 3CH2 + OH, 3CH2 + 3CH2,
AND 3CH2 + CH3
A. W. Jasper, S. J. Klippenstein, and L. B. Harding
J. Phys. Chem. A 111 (35), 8699-8707 (2007)

MEASUREMENT OF THE PRESSURE DEPENDENCE OF AIR
FLUORESCENCE EMISSION INDUCED BY ELECTRONS
M. Ave, M. Bohacova, B. Buonomo, N. Busca, L. Cazon, S. D. Chemerisov,
M. E. Conde, R. A. Crowell, et al.
Astroparticle Physics 28 (1), 41-57 (2007)

MODEL COMPOUND STUDY OF THE PATHWAYS FOR
AROMATIC HYDROCARBON FORMATION IN SOOT
R. E. Winans, N. A. Tomczyk, J. E. Hunt, M. S. Solum,
R. J. Pugmire, Y. J. Jiang, and T. H. Fletcher
Energy & Fuels, 21 (5), 2584-2593 (2007)

X-RAY NONLINEAR OPTICAL PROCESSES USING A
SELF-AMPLIFIED SPONTANEOUS EMISSION FREE-ELECTRON
LASER
N. Rohringer and R. Santra
Phys. Rev. A 76, 033416-1 — 033416-10 (2007)

SURFACE PLASMON-ENHANCED SPECTROSCOPY AND
PHOTOCHEMISTRY
S. K. Gray
Plasmonics, 2 (3), 143-146 (2007)

TAILORING THE PARAMETERS OF NANOHOLE ARRAYS
IN GOLD FILMS FOR SENSING APPLICATIONS
G. C. Schatz, J. M. McMahon, and S. K. Gray
Proc. SPIE 6641, 664103, Plasmonics: Metallic Nanostructures
and Their Optical Properties V (SPIE, San Diego), Ed.,
M. I. Stockman (2007)

OCTOBER 2007

PARITY VIOLATION IN HYDROGEN REVISITED
R. W. Dunford and R. J. Holt
J. Phys. G: Nucl. Part. Phys. 34 (10), 2099-2118 (2007)

PHOTOCATALYTIC PROBING OF DNA SEQUENCE BY USING
TiO2/DOPAMINE-DNA TRIADS
J. Liu, L. de la Garza, L. Zhang, N. M. Dimitrijevic, X. Zuo,
D. M. Tiede and T. Rajh
Chem. Phys. 339 (1-3), 154-163 (2007)

QUANTUM CHEMICAL STUDY OF TiO2/DOPAMINE-DNA TRIADS
M. Vega-Arroyo, P. R. LeBreton, P. Zapol, L. A. Curtiss, and T. Rajh
Chem. Phys. 339 (1-3), 164-172 (2007)

SPIN-ORBIT INTERACTION WITH NONLINEAR WAVE FUNCTIONS
S. R. Brozell, R. Shepard, and Z. Zhang
Intl. J. Quantum Chem. 107 (15), 3191-3202 (2007)

NONLINEAR WAVE FUNCTION EXPANSIONS: A PROGRESS REPORT
R. Shepard, M. Minkoff, and S. R. Brozell
Intl. J. Quantum Chem. 107 (15), 3203-3218 (2007)

SECONDARY DECOMPOSITION OF C3H5 RADICALS FORMED BY
THE PHOTODISSOCIATION OF 2-BROMOPROPENE
H. Fan, S. T. Pratt, and J. A. Miller
J. Chem. Phys. 127 (14), 144301-1 — 144301-8 (2007)

THE INITIAL STAGES OF RADIATION DAMAGE IN IONIC
LIQUIDS AND IONIC LIQUID-BASED EXTRACTION SYSTEMS
I. A. Shkrob, S. D. Chemerisov, and J. F. Wishart
J. Phys. Chem. B 111 (40), 11786-11793 (2007)

ULTRAFAST STRUCTURAL DYNAMICS OF PHOTOACTIVE METAL
COMPLEXES IN SOLAR HYDROGEN GENERATION
L. X. Chen, D. Liu, E. C. Wasinger, X. Zhang, K. Attenkofer, and G. Jennings
Proc. SPIE 6650, 66500I-1 — 66500I-10, Solar Hydrogen and
Nanotechnology II, Ed., J. Guo (2007)

STRUCTURE OF THE HOMOLEPTIC THORIUM(IV) AQUA ION
[Th(H2O)10]Br4
R. E. Wilson, S. Skanthakumar, P. C. Burns, and L. Soderholm
Angew. Chem. Intl. Ed. 46 (42), 8043-8045 (2007)

GRADIENT INCORPORATION IN ONE-DIMENSIONAL APPLICATIONS
OF INTERPOLATING MOVING LEAST-SQUARES METHODS FOR
FITTING POTENTIAL ENERGY SURFACES
I. V. Tokmakov, A. F. Wagner, M. Minkoff, and D. L. Thompson
Theor. Chem. Account 118 (4), 755-767 (2007)

K-EDGE X-RAY-ABSORPTION SPECTROSCOPY OF LASER-GENERATED
Kr+ AND Kr2+
S. H. Southworth, D. A. Arms, E. M. Dufresne, R. W. Dunford, D. L. Ederer,
C. Höhr, E. P. Kanter, B. Krässig, E. C. Landahl, E. R. Peterson, J. Rudati,
R. Santra, D. A. Walko, and L. Young
Phys. Rev. A 76 (4), 043421-1 — 043421-9 (2007)

SPECTROSCOPIC INSIGHTS INTO LEAD(II) COORDINATION BY THE
SELECTIVE LEAD(II)-BINDING PROTEIN PbrR691
P. R. Chen, E. C. Wasinger, J. Zhao, D. van der Lelie, L. X. Chen, and C. He
J. Am. Chem. Soc. Comm. 129 (41), 12350-12351 (2007)

EFFECT OF SIZE AND SHAPE OF NANOCRYSTALLINE TiO2 ON
PHOTOGENERATED CHARGES. AN EPR STUDY
N. M. Dimitrijevic, Z. V. Saponjic, B. M. Rabatic, O. G. Poluektov, and T. Rajh
J. Phys. Chem. C 111 (40), 14597-14601 (2007)

SHAPE OF PLATINUM NANOPARTICLES SUPPORTED ON SrTiO3:
EXPERIMENT AND THEORY
H. Iddir, V. Komanicky, S. Ogut, H. You, and P. Zapol
J. Phys. Chem. C 111 (40), 14782-14789 (2007)

NOVEMBER 2007

EFFECT OF MOLECULAR PROPERTIES OF BLOCK COPOLYMERS
AND NANOPARTICLES ON THE MORPHOLOGY OF
SELF-ASSEMBLED BULK NANOCOMPOSITES
C-T. Lo, B. Lee, V. G. Pol, N. L. Dietz Rago, S. Seifert, R. E. Winans,
and P. Thiyagarajan
Macromolecules 40 (23), 8302-8310 (2007)

RECOMBINATION OF THE HYDRATED ELECTRON AT HIGH
TEMPERATURE AND PRESSURE IN HYDROGENATED
ALKALINE WATER
T. W. Marin, K. Takahashi, C. D. Jonah, S. D. Chemerisov, and D. M. Bartels
J. Phys. Chem. A 111 (45), 11540-11551 (2007)

CH3 + O2 ® H2CO + OH REVISITED
N. K. Srinivasan, M.-C. Su, and J. V. Michael
J. Phys. Chem. A 111 (45), 11589-11591 (2007)

ULTRAFAST STIMULATED EMISSION AND STRUCTURAL DYNAMICS
IN NICKEL PORPHYRINS
X. Zhang, E. C. Wasinger, A. Z. Muresan, K. Attenkofer, G. Jennings,
J. S. Lindsey, and L. X. Chen
J. Phys. Chem. A 111 (46), 11736-11742 (2007)

TOWARD A THERMALLY ROBUST OPERANDO SURFACE-
ENHANCED RAMAN SPECTROSCOPY SUBSTRATE
A. V. Whitney, J. W. Elam, P. C. Stair, and R. P. Van Duyne
J. Phys. Chem. C 111 (45), 16827-16832 (2007)

SPECTROSCOPIC PROPERTIES OF LANTHANIDES IN NANOMATERIALS
G. Liu and X. Chen
In Handbook on the Physics and Chemistry of Rare Earths,
K. A. Gschneidner, Jr., J-C. G. Bunzil, and V.K. Pecharsky, Eds.,
Elsevier, 2007, Vol. 37, Chapter 233, pp. 99-169

INTERFACIAL WATER STRUCTURE ON THE (0 1 2) SURFACE OF
HEMATITE: ORDERING AND REACTIVITY IN COMPARSION
WITH CORUNDUM
J. G. Catalano, P. Fenter, and C. Park
Geochim. Cosmochim. Acta 71 (22), 5313-5324 (2007)

SOME COMMENTS ON THE DIIS METHOD
R. Shepard and M. Minkoff
Mol. Phys. 105 (19-22), 2839-2848 (2007)

RAMAN SPECTROSCOPIC STUDY OF V/theta-Al2O3 CATALYSTS:
QUANTIFICATION OF SURFACE VANADIA SPECIES AND THEIR
STRUCTURE REDUCED BY HYDROGEN
Z. Wu, P. C. Stair, S. Rugmini, and S. D. Jackson
J. Phys. Chem. C 111 (44), 16460-16469 (2007)

DECEMBER 2007

DISTRIBUTION OF BARIUM AND FULVIC ACID AT THE
MICA-SOLUTION INTERFACE USING IN-SITU X-RAY REFLECTIVITY
S. S. Lee, K. L. Nagy, and P. Fenter
Geochim. Cosmochim. Acta 71 (23), 5763-5781 (2007)

SITE-SPECIFIC ANALYSIS OF DIELECTRIC PROPERTIES OF
FINITE SYSTEMS
K. Jackson, M. Yang, and J. Jellinek
J. Phys. Chem. C 111 (48), 17952-17960 (2007)

PERFORMANCE OF THE SPIN-FLIP AND MULTIREFERENCE METHODS
FOR BOND BREAKING IN HYDROCARBONS: A BENCHMARK STUDY
A. A. Golubeva, A. V. Nemukhin, S. J. Klippenstein, L. B. Harding,
and A. I. Krylov
J. Phys. Chem. A 111 (50), 13264-13271 (2007)

INTERPOLATING MOVING LEAST-SQUARES METHODS FOR
FITTING POTENTIAL ENERGY SURFACES: IMPROVING EFFICIENCY
VIA LOCAL APPROXIMANTS
Y. Guo, I. Tokmakov, D. L. Thompson, A. F. Wagner, and M. Minkoff
J. Chem. Phys. 127 (21), 214106-1 –
214106-8 (2007)

STRONG-FIELD CONTROL OF X-RAY ABSORPTION
R. Santra, C. Buth, E. R. Peterson R. W. Dunford, E. P. Kanter,
B. Kraessig, S. H. Southworth, and L. Young
J. Physics: Conf. Series 88, 012051-1 – 012052-8 (2007)

STRUCTURE OF THE CHARGE SEPARATED STATE P+865Q-A IN THE
PHOTOSYNTHETIC REACTION CENTERS OF Rhodobacter sphaeroides
BY QUANTUM BEAT OSCILLATIONS AND HIGH-FIELD ELECTRON
PARAMAGNETIC RESONANCE: EVIDENCE FOR LIGHT-INDUCED Q-A
REORIENTATION
U. Heinen, L. M. Utschig, O. G. Poleuktov, G. Link, E. Ohmes, and G. Kothe
J. Am. Chem. Soc. 129 (51), 15935-15946 (2007)




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