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Articles 1  17 of 17
FullText Articles in Physics
A Hierarchical Family Of ThreeDimensional Potential Energy Surfaces For HeCo, Kirk A. Peterson, George C. Mcbane
A Hierarchical Family Of ThreeDimensional Potential Energy Surfaces For HeCo, Kirk A. Peterson, George C. Mcbane
Peer Reviewed Articles
A hierarchical family of five threedimensional potential energy surfaces has been developed for the benchmark HeCO system. Four surfaces were obtained at the coupled cluster singles and doubles level of theory with a perturbational estimate of triple excitations, CCSD(T), and range in quality from the doubly augmented doublezeta basis set to the complete basis set (CBS) limit. The fifth corresponds to an approximate CCSDT/CBS surface (CCSD with iterative triples/CBS, denoted CBS+corr). The CBS limit results were obtained by pointwise basis set extrapolations of the individual counterpoisecorrected interaction energies. For each surface, over 1000 interaction energies were ...
Radiative Neutron ΒDecay In Effective Field Theory, Susan Gardner, Véronique Bernard, UlfG. Meißner, Chi Zhang
Radiative Neutron ΒDecay In Effective Field Theory, Susan Gardner, Véronique Bernard, UlfG. Meißner, Chi Zhang
Faculty Publications from the Center for Plant Science Innovation
In summary, we have computed the photon energy spectrum and photon polarization in neutron radiative βdecay in an effective field theory approach, utilizing HBCHPT and the SSE, including all terms in O(1/M). The leading contribution to the photon energy spectrum has been calculated previously [4]; we agree with the expression in Ref. [4] for Σ_{spins} M^{2}, though we disagree with their numerical results for the photon energy spectrum. Moreover, we find that the O(1/M) terms are numerically quite small, generating contributions no larger than O(0.5 %), so that radiative neutron βdecay is quite ...
A Periplasmic DrugBinding Site Of The Acrb Multidrug Efflux Pump: A Crystallographic And SiteDirected Mutagenesis Study, Edward Yu, Juilo R. Aires, Gerry Mcdermott, Hiroshi Nikaido
A Periplasmic DrugBinding Site Of The Acrb Multidrug Efflux Pump: A Crystallographic And SiteDirected Mutagenesis Study, Edward Yu, Juilo R. Aires, Gerry Mcdermott, Hiroshi Nikaido
Physics and Astronomy Publications
The Escherichia coli AcrB multidrug efflux pump is a membrane protein that recognizes many structurally dissimilar toxic compounds. We previously reported the Xray structures of four AcrBligand complexes in which the ligands were bound to the wall of the extremely large central cavity in the transmembrane domain of the pump. Genetic studies, however, suggested that discrimination between the substrates occurs mainly in the periplasmic domain rather than the transmembrane domain of the pump. We here describe the crystal structures of the AcrB mutant in which Asn109 was replaced by Ala, with five structurally diverse ligands, ethidium, rhodamine 6G, ciprofloxacin, nafcillin ...
Vibrational Dependence Of The H_{2}–H_{2} C_{6} Coefficients, Robert Hinde
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Chemistry Publications and Other Works
We use the sumoverstates formalism to compute the imaginaryfrequency dipole polarizabilities for H_{2}, as a function of the H–H bond length, at the full configuration interaction level of theory using atomcentered daugccpVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C_{6} dispersion coefficients for a pair of H_{2} molecules as functions of the two molecules’ bond lengths.
Spatially Heterogeneous Dynamics And The AdamGibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer
Spatially Heterogeneous Dynamics And The AdamGibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer
Division III Faculty Publications
No abstract provided.
Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. V. Buldyrev, N. Giovambattista, H. E. Stanley
Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. V. Buldyrev, N. Giovambattista, H. E. Stanley
Division III Faculty Publications
No abstract provided.
Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey V. Buldyrev, H. Eugene Stanley, Francis W. Starr
Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey V. Buldyrev, H. Eugene Stanley, Francis W. Starr
Division III Faculty Publications
No abstract provided.
Semiclassical Nonadiabatic Dynamics Using A Mixed WaveFunction Representation, Sophya V. Garashchuk, V. A. Rassolov, G. C. Schatz
Semiclassical Nonadiabatic Dynamics Using A Mixed WaveFunction Representation, Sophya V. Garashchuk, V. A. Rassolov, G. C. Schatz
Faculty Publications
Nonadiabaticeffects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets ...
Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk
Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk
Faculty Publications
Dynamics based on quantum trajectories with approximate quantum potential is generalized to nonadiabatic systems and its semiclassical properties are discussed. The formulation uses the mixed polarcoordinate space representation of a wave function. The polar part describes the overall time evolution of the wavefunction components semiclassically using the singlesurface approximate quantum potential. The coordinate part represents a complex“population” amplitude, which in case of localized coupling can be solved for quantum mechanically in an efficient manner. In the highenergy regime this is accomplished by using a small basis determined by the coupling between surfaces. An illustration is given for a typical ...
Anion And CationYield Spectroscopy Of CoreExcited Sf6, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, M. M. Sant'anna, Dennis W. Lindle
Anion And CationYield Spectroscopy Of CoreExcited Sf6, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, M. M. Sant'anna, Dennis W. Lindle
Chemistry and Biochemistry Faculty Publications
We report an extensive study on total and partialionyield spectroscopy around both the S 2p and F 1s thresholds in SF_{6}. All positive and negative singleion channels have been measured. Below the F 1s threshold we detect a large variation in relative intensity of the resonant structures according to the specific channel monitored, indicating selective fragmentation. Above threshold, at variance with previous cases described by us, we detect highintensity structures related to shape resonances not only in the cation channels but also for the anions. We discuss the applicability and limits of a model we have ...
Fragmentation Dynamics Of H2s Following S 2p Photoexcitation, Renaud Guillemin, SW Yu, Wayne C. Stolte, Dennis W. Lindle
Fragmentation Dynamics Of H2s Following S 2p Photoexcitation, Renaud Guillemin, SW Yu, Wayne C. Stolte, Dennis W. Lindle
Chemistry and Biochemistry Faculty Publications
The fragmentation dynamics of coreexcited H_{2}S has been studied by means of partial anion and cation yield measurements around the S L_{2,3}subshell ionization thresholds. All detectable ionic fragments are reported, and significant differences between partial ion yields are observed. Possible dissociation pathways are discussed by comparison to previous studies of electron spectra.
NearEdge XRay Absorption Fine Structure Study Of IonBeamInduced Phase Transformation In Gd2(Ti1Yzry)2o7, Ponnusamy Nachimuthu, S. Thevuthasan, V. Shutthanandan, E. M. Adams, W. J. Weber, B. D. Begg, D. K. Shuh, Dennis W. Lindle, Eric M. Gullikson, Rupert C. Perera
NearEdge XRay Absorption Fine Structure Study Of IonBeamInduced Phase Transformation In Gd2(Ti1Yzry)2o7, Ponnusamy Nachimuthu, S. Thevuthasan, V. Shutthanandan, E. M. Adams, W. J. Weber, B. D. Begg, D. K. Shuh, Dennis W. Lindle, Eric M. Gullikson, Rupert C. Perera
Chemistry and Biochemistry Faculty Publications
The structural and electronic properties of Gd_{2}(Ti_{1−y}Zr_{y})_{2}O_{7} (y=0–1) pyrochlores following a 2.0MeV Au^{2+} ionbeam irradiation (~5.0 X 10^{14} Au^{2+}/cm^{2}) have been investigated by Ti 2p and O 1s nearedge xray absorption fine structure (NEXAFS). The irradiation of Gd_{2}(Ti_{1−y}Zr_{y})_{2}O_{7} leads to the phase transformation from the ordered pyrochlore structure (Fd3m) to the defect fluorite structure (Fm3m) regardless of Zr concentration. Irradiated Gd_{2}(Ti_{1−y ...}
The Coloring Problem In Intermetallics: Bonding And Properties Of Tb3zn3.6al7.4 With The La3al11 Structure Type, MiKyung Han, Emilia Morosan, Paul C. Canfield, Gordon J. Miller
The Coloring Problem In Intermetallics: Bonding And Properties Of Tb3zn3.6al7.4 With The La3al11 Structure Type, MiKyung Han, Emilia Morosan, Paul C. Canfield, Gordon J. Miller
Chemistry Publications
Single crystals of the new compound Tb_{3}Zn_{3.6(1)}Al_{7.4(1)} were obtained from Al and Znrich ternary solutions. The title compound crystallizes in the orthorhombic La_{3}Al_{11} structure type (space group Immm (No. 71), Z = 2; a = 4.2334(1) Å, b = 9.9725(3) Å, c = 12.4659(1) Å). The inverse susceptibility above ca. 50 K shows CurieWeiss behavior, and a metamagnetic transition is apparent in the T = 2 K fielddependent magnetization around H_{c} ∼ 20 kG. The resistivity increases with temperature in a roughly linear fashion, indicating the metallic ...
Temperature Dependence Of Island Growth Shapes During Submonolayer Deposition Of Ag On Ag(111), Eric Cox, Maozhi Li, PoWen Chung, C. Ghosh, T. S. Rahman, Cynthia J. Jenks, James W. Evans, Patricia A. Thiel
Temperature Dependence Of Island Growth Shapes During Submonolayer Deposition Of Ag On Ag(111), Eric Cox, Maozhi Li, PoWen Chung, C. Ghosh, T. S. Rahman, Cynthia J. Jenks, James W. Evans, Patricia A. Thiel
Chemistry Publications
Growth shapes of Ag islands formed on Ag(111) during submonolayer deposition at different temperatures were studied with scanning tunneling microscopy, and analyzed via kinetic Monte Carlo simulation of a suitable atomistic latticegas model. Distinct shape transitions can be observed, from dendrites with triangular envelopes at low temperatures (below 140 K) to more isotropic fat fractal islands at intermediate temperatures, and then to distorted hexagonal shapes with longer Bsteps and shorter A steps at higher temperatures (above 170 K). In contrast, the equilibrium island shapes in this system are almost perfect hexagons displaying a nearsixfold symmetry. Modeling reveals that the ...
Elastic And Inelastic Deformations Of EthylenePassivated Tenfold Decagonal AlNiCo Quasicrystal Surfaces, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel
Elastic And Inelastic Deformations Of EthylenePassivated Tenfold Decagonal AlNiCo Quasicrystal Surfaces, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel
Chemistry Publications
The adhesion and friction force properties between a tenfold Al‐Ni‐Co decagonal quasicrystal and a titanium nitride (TiN)coated tip were investigated using an atomic force microscope in ultrahigh vacuum. To suppress the strong chemical adhesion found in the clean quasicrystal surfaces, the sample was exposed to ethylene that formed a protective passivating layer. We show that the deformation mechanism of the tipsubstrate junction changes from elastic to inelastic at a threshold pressure of 3.8 to 4.0 GPa. Images of the indentation marks left above the threshold pressure indicate the absence of new steps, and indicate that ...
Sensing Dipole Fields At Atomic Steps With Combined Scanning Tunneling And Force Microscopy, Jeong Young Park, G. M. Sacha, M. Enachescu, D. F. Ogletree, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel, J. J. Sáenz, M. Salmeron
Sensing Dipole Fields At Atomic Steps With Combined Scanning Tunneling And Force Microscopy, Jeong Young Park, G. M. Sacha, M. Enachescu, D. F. Ogletree, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel, J. J. Sáenz, M. Salmeron
Chemistry Publications
The electric field of dipoles localized at the atomic steps of metal surfaces due to the Smoluchowski effect were measured from the electrostatic force exerted on the biased tip of a scanning tunneling microscope. By varying the tipsample bias the contribution of the step dipole was separated from changes in the force due to van der Waals and polarization forces. Combined with electrostatic calculations, the method was used to determine the local dipole moment in steps of different heights on Au(111) and on the twofold surface of an AlNiCo decagonal quasicrystal.
Atomic Scale Coexistence Of Periodic And Quasiperiodic Order In A 2Fold AlNiCo Decagonal Quasicrystal Surface, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel
Atomic Scale Coexistence Of Periodic And Quasiperiodic Order In A 2Fold AlNiCo Decagonal Quasicrystal Surface, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel
Chemistry Publications
Decagonal quasicrystals are made of pairs of atomic planes with pentagonal symmetry periodically stacked along a 10fold axis. We have investigated the atomic structure of the 2fold surface of a decagonal AlNiCo quasicrystal using scanning tunneling microscopy. The surface consists of terraces separated by steps of heights 1.9, 4.7, 7.8, and 12.6 Å containing rows of atoms parallel to the 10fold direction with an internal periodicity of 4 Å. The rows are arranged aperiodically, with separations that follow a Fibonacci sequence and inflation symmetry. The results indicate that the surfaces are preferentially Alterminated and in general ...