Cai-Zhuang Wang

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BACKGROUND Protein-protein interactions play a critical role in protein function. Completion of many genomes is being followed rapidly by major efforts to identify interacting protein pairs experimentally in order to decipher the networks of interacting, coordinated-in-action proteins. Identification of protein-protein interaction sites and detection of(More)
Using a formulation based on anisotropic elasticity we determine the core energy and Peierls stress of the a 0 /2͓111͔ screw dislocation in bcc molybdenum at T = 0. We show that a proper definition of the core energy necessarily involves choosing a reference direction a ˆ and a reference radius r 0 in order to describe dislocation dipole rotation and(More)
Wave functions obtained from plane-wave density-functional theory (DFT) calculations using norm-conserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We(More)
We propose three phases of H 2 O under ultrahigh pressure. Our structural search was performed using an adaptive genetic algorithm which allows an extensive exploration of crystal structure at density functional theory accuracy. The sequence of pressure-induced transitions beyond ice X at 0 K should be ice X → P bcm → P bca → P mc2 1 → P 2 1 → P 2 1 /c(More)
Advanced materials characterization techniques with ever-growing data acquisition speed and storage capabilities represent a challenge in modern materials science, and new procedures to quickly assess and analyze the data are needed. Machine learning approaches are effective in reducing the complexity of data and rapidly homing in on the underlying trend in(More)
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We have performed a systematic ground state geometry search for the singly charged Si n cations in the medium-size range (nр20) using density functional theory in the local density approximation ͑LDA͒ and generalized gradient approximation ͑GGA͒. The structures resulting for nр18 generally follow the prolate ''stacked Si 9 tricapped trigonal prism'' pattern(More)
Using a first-principles genetic algorithm we predict an Fe 2 P phase is the first post-pyrite phase of SiO 2 at low temperatures. This contrasts with a recently predicted cotunnite phase. Static enthalpy differences between these two phases are small near the transition pressure (0.69 TPa). While quasiharmonic free energy calculations predict an Fe 2(More)
We report a genetic algorithm approach combined with ab initio calculations to determine the structure of hydrogenated 110 Si nanowires. As the number of atoms per length increases, we find that the cross section of the nanowire evolves from chains of six-atom rings to fused pairs of such chains to hexagons bounded by {001} and {111} facets. Our(More)
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