Publications
Quantum transport in mesoscopic He3 films: Experimental study of the interference of bulk and boundary scattering
We discuss the mass transport of a degenerate Fermi liquid He3 film over a rough surface, and the film momentum relaxation time, in the framework of theoretical predictions. In the mesoscopic regime, the anomalous temperature dependence of the relaxation time is explained in terms of the interference between elastic boundary scattering and inelastic quasiparticle-quasiparticle scattering within the film.
Science at the Hard X-ray Diffraction Limit (XDL2011), Part 1
There is growing excitement in the synchrotron materials science community about the potential of nearly diffraction-limited, high-repetition rate, hard X-ray sources, such as an Energy Recovery Linac (ERL) or an Ultimate Storage Ring (USR), and that these sources will pave the way to scientific insights and discoveries not possible with existing facilities. These future sources will deliver highly coherent, nearly diffraction-limited X-ray beams that will power ultra-intense, nanometer-scale X-ray probes and imaging capabilities approaching atomic resolution.
Ensuring reliability, reproducibility and transferability in atomistic simulations: The knowledgebase of interatomic models (openKIM. org)
KIM application programmming interface as a standard for molecular simulations
Mean-field analysis of intra-unit-cell order in the Emery model of the CuO2 plane
Motivated by recent experiments on high-Tc cuprate superconductors pointing toward intra-unit-cell (IUC) order in the pseudogap phase, we investigate three distinct intra-unit-cell-ordering possibilities: nematic, nematic-spin-nematic, and current-loop order. The first two are Fermi-surface instabilities involving a spontaneous charge and magnetization imbalance between the two oxygen sites in the unit cell, respectively, while the third describes circulating currents within the unit cell.
ATP-induced helicase slippage reveals highly coordinated subunits
Helicases are vital enzymes that carry out strand separation of duplex nucleic acids during replication, repair and recombination 1,2. Bacteriophage T7 gene product 4 is a model hexameric helicase that has been observed to use dTTP, but not ATP, to unwind double-stranded (ds)DNA as it translocates from 5′ to 3′ along single-stranded (ss)DNA 2-6. Whether and how different subunits of the helicase coordinate their chemo-mechanical activities and DNA binding during translocation is still under debate 1,7.
Can radiation damage to protein crystals be reduced using small-molecule compounds?
Recent studies have defined a data-collection protocol and a metric that provide a robust measure of global radiation damage to protein crystals. Using this protocol and metric, 19 small-molecule compounds (introduced either by cocrystalliz-ation or soaking) were evaluated for their ability to protect lysozyme crystals from radiation damage. The compounds were selected based upon their ability to interact with radiolytic products (e.g.
Preface
Joint time-dependent density-functional theory for excited states of electronic systems in solution
We present a joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and nuclei, we systematically eliminate solvent degrees of freedom and thus arrive at coarse-grained action functionals that retain the highly accurate ab initio description for the solute and are, in principle, exact. This procedure allows us to examine approximations underlying popular embedding theories for excited states.
Time-resolved optical writing on a photosensitive and fluorescent polymer film
Recently a melt-processed blend of 1,4-bis(α-cyano-4- octadecyloxystyryl)-2,5-dimethoxybenzene (C18-RG) dye and polyethylene terephthalate glycol (PETG) has been demonstrated as a promising 3-dimentional optical data storage (ODS) medium 1. ODS in this novel system relies on the laser-induced switching of the aggregation state of the excimerforming fluorescent dye in the inert host polymer. Here we investigate the mechanism and the time scales involved in the writing process.