XPS studies of ion-bombardment damage of transition metal sulfides

Radiation damage to the surface of transition metal sulfides under ～1-keV ion bombardment has been investigated by photoelectron spectroscopy. Under     

Calculating multidimensional discrete variable representations from cubature formulas

Finding multidimensional nondirect product discrete variable representations (DVRs) of Hamiltonian operators is one of the long standing challenges in computational quantum mechanics. The concept of a "DVR set" was introduced as a general framework for treating this problem by R. G. Littlejohn, M. Cargo, T. Carrington, Jr., K. A. Mitchell, and B. Poirier (J. Chem. Phys. 2002, 116, 8691). We present a general solution of the problem of calculating multidimensional DVR sets whose points are those of a known cubature formula. As an illustration, we calculate several new nondirect product cubature DVRs on the plane and on the sphere with up to 110 points. We also discuss simple and potentially very useful finite basis representations (FBRs), based on general (nonproduct) cubatures. Connections are drawn to a novel view on cubature presented by I. Degani, J. Schiff, and D. J. Tannor (Num. Math. 2005, 101, 479), in which commuting extensions of coordinate matrices play a central role. Our construction of DVR sets answers a problem left unresolved in the latter paper, namely, the problem of interpreting as function spaces the vector spaces on which commuting extensions act.     

Real-space observation of spectral degeneracy breaking in a waveguide-coupled disk microresonator

We report on the real-space observation of resonant frequency splitting in a high-Q waveguide-coupled silicon-on-insulator microdisk resonator. Phase sensitive near-field analysis reveals the stationary nature of the two resonant states, and spectral investigations clearly show their orthogonality. These measurements emphasize the role of the coupling waveguide in this splitting phenomenon. The symmetry of the two stationary whispering gallery modes is clearly observed and is found to follow the axial symmetry of the waveguide-coupled microdisk as it has been reported by earlier theoretical predictions.     

Improving discrimination in data envelopment analysis: PCA–DEA or variable reduction

Within the data envelopment analysis context, problems of discrimination between efficient and inefficient decision-making units often arise, particularly if there are a relatively large number of variables with respect to observations. This paper applies Monte Carlo simulation to generalize and compare two discrimination improving methods; principal component analysis applied to data envelopment analysis (PCA–DEA) and variable reduction based on partial covariance (VR). Performance criteria are based on the percentage of observations incorrectly classified; efficient decision-making units mistakenly defined as inefficient and inefficient units defined as efficient. A trade-off was observed with both methods improving discrimination by reducing the probability of the latter error at the expense of a small increase in the probability of the former error. A comparison of the methodologies demonstrates that PCA–DEA provides a more powerful tool than VR with consistently more accurate results. PCA–DEA is applied to all basic DEA models and guidelines for its application are presented in order to minimize misclassification and prove particularly useful when analyzing relatively small datasets, removing the need for additional preference information.     

Azimuthal angle correlations for rapidity separated Hadron pairs in d+Au collisions at square root of sNN=200 GeV

Deuteron-gold (d+Au) collisions at the Relativistic Heavy Ion Collider provide ideal platforms for testing QCD theories in dense nuclear matter at high energy. In particular, models suggesting strong saturation effects for partons carrying small nucleon momentum fraction (x) predict modifications to jet production at forward rapidity (deuteron-going direction) in d+Au collisions. We report on two-particle azimuthal angle correlations between charged hadrons at forward/backward (deuteron/gold going direction) rapidity and charged hadrons at midrapidity in d+Au and p+p collisions at square root of sNN=200 GeV. Jet structures observed in the correlations are quantified in terms of the conditional yield and angular width of away-side partners. The kinematic region studied here samples partons in the gold nucleus with x~0.1 to ~0.01. Within this range, we find no x dependence of the jet structure in d+Au collisions.     

Computational chemistry in drug lead discovery and design

The main contributions of our group during the last 15 years developing and using biomolecular simulation tools in drug lead discovery and design, in close collaboration with experimental researchers, are presented. Special emphasis has been given to methodological improvements in the following areas: (1) target homology modeling incorporating knowledge about known ligands to accurately characterize the binding site; (2) designing alternative strategies to account for protein flexibility in high-throughput docking; (3) development of stochastic- and normal-mode-based methods to de novo design structurally diverse protein conformers; (4) development and validation of quantum mechanical semi-empirical linear-scaling calculations to correctly estimate ligand binding free energy. Several successful cases of computer-aided drug discovery are also presented, especially our recent work on viral targets.     

Symmetrized general hopping current equation

We show that within the validity range of local thermal equilibrium--therein, however, irrespective of the magnitude of the driving force--a simple current equation can be formulated that expresses the current in terms of a product of a local nonequilibrium conductivity and a sinh function of half the electrochemical potential drop (normalized with respect to kBT) over the local hopping distance. This local current/driving force relation takes account of both electrical and compositional effects and can be generalized as to include interactions and structural variations.