Optimizing the size and configuration of combinatorial libraries

This paper addresses a major issue in library design, namely how to efficiently optimize the library size (number of products) and configuration (number of reagents at each position) simultaneously with other properties such as diversity, cost, and drug-like physicochemical property profiles. These objectives are often in competition, for example, minimizing the number of reactants while simultaneously maximizing diversity, and thus present difficulties for traditional optimization methods such as genetic algorithms and simulated annealing. Here, a multiobjective genetic algorithm (MOGA) is used to vary library size and configuration simultaneously with other library properties. The result is a family of solutions that explores the tradeoffs in the objectives. This is achieved without the need to assign relative weights to the objectives. The user is then able to make an informed choice on an appropriate compromise solution. The method has been applied to two different virtual libraries: a two-component aminothiazole library and a four-component benzodiazepine library.     

Hyperfine heat capacity of metallic europium and erbium

The specific heats of the Rare Earth metals Eu and Er have been measured in the temperature range 0.03 to 0.8K. The measurements yield magnetic hyperfine parameters of 13.2 mK, 5.85 mK, and 42.3 mK for ¹⁵¹Eu, ¹⁵³Eu, and ¹⁶⁷Er, respectively, corresponding to magnetic hyperfine fields of 0.26 and 7.2 MOe for Eu and Er. The nuclear quadrupole coupling constants were found to be ?0.06 mK, ?0.16 mK, and ?2.7 mK for ¹⁵¹Eu, ¹⁵³Eu and ¹⁶⁷Er.     

Simulated cosmic strings in a “big bang” in superfluid<Superscript>3</Superscript>He at 100 μK

During studies of the impact of single neutrons on superfluid³He at around 100μK we have measured the thermal energy released in the superfluid following the nuclear reaction, n+³He→p+³H+764keV. However, we find that the measured energy deposited in the quasiparticle system shortly after this reaction is substantially less than what we expect. We believe that this energy deficit represents that energy which has gone into the creation of vortices, in analogy to the creation of cosmic strings in the early universe via the Kibble mechanism. Furthermore, from the magnitude of the deficit, we can infer the vortex density which compares favorably with that predicted in Zurek’s scenairo.     

Superconductivity in boron-doped diamond

Superconductivity of boron-doped diamond, reported recently at T(c)=4 K, is investigated exploiting its electronic and vibrational analogies to MgB2. The deformation potential of the hole states arising from the C-C bond-stretch mode is 60% larger than the corresponding quantity in MgB2 that drives its high T(c), leading to very large electron-phonon matrix elements. The calculated coupling strength lambda approximately 0.5 leads to T(c) in the 5-10 K range and makes phonon coupling the likely mechanism. Higher doping should increase T(c) somewhat, but the effects of three dimensionality primarily on the density of states keep doped diamond from having a T(c) closer to that of MgB2.     

Interfacial energy of the superfluid 3He a-B phase interface in the zero-temperature limit

We have measured the surface energy of the interface between the A and B phases of superfluid 3He in the low temperature limit at zero pressure. Using a shaped magnetic field, we control the passage of the phase boundary through a small aperture. We obtain the interphase surface energy from the over- or undermagnetization required to force the interface through the aperture in both directions, yielding values of the surface tension and the interfacial contact angle. This is the first measurement of the interfacial energy in high magnetic fields and in the zero-temperature limit.     

Electronic structure of the ideal silicon vacancy by the muffin-tin green's function method

The muffin-tin Green's function method is applied to the ideal vacancy in silicon in the extended-charge single site approximation. The characteristics of the partially occupied gap state are found to be strongly dependent on the extent of the charge perturbation outside of the vacancy muffin-tin.     

Feedback write scheme for memristive switching devices

In nanoscale memristive switching devices, the statistical distribution of resistance values and other relevant parameters for device operation often exhibits a lognormal distribution, causing large fluctuations of memristive analog state variables after each switching event, which may be problematic for digital nonvolatile memory applications. The state variable w in such devices has been proposed to be the length of an undoped semiconductor region along the thickness of the thin film that acts as a tunnel barrier for electronic transport across it. The dynamical behavior of w is governed by the drift diffusion of ionized dopants such as oxygen vacancies. Making an analogy to scanning tunneling microscopes (STM), a closed-loop write scheme using current feedback is proposed to switch the memristive devices in a controlled manner. An integrated closed-loop current driver circuit for switching a bipolar memristive device is designed and simulated. The estimated upper limit of the feedback loop bandwidth is in the order of 100 MHz. We applied a SPICE model built upon the TiO₂ memristive switching dynamics to simulate the single-device write operation and found the closed-loop write scheme caused a narrowing of the statistical distribution of the state variable w.     

Metal/TiO<Subscript>2</Subscript> interfaces for memristive switches

The interfaces between metal electrodes and the oxide in TiO₂-based memristive switches play a key role in the switching as well as in the I–V characteristics of the devices in different resistance states. We demonstrate here that the work function of the metal electrode has a surprisingly minor effect in determining the electronic barrier at the interface. In contrast, Ti oxides can be readily reduced by most electrode metals. The amount of oxygen vacancies created by these chemical reactions essentially determines the electronic barrier at the device interfaces.     

Density of states of Nb and Mo using Slater-Koster interpolation

Slater-Koster parameters are given which have been fit to APW band calculations for Nb and Mo. The density of states at the Fermi surface of the 4d bcc alloys agrees well with a rigid band interpretation of the calculated density of states.     

Electronic structure and transport measurements of amorphous transition-metal oxides: observation of Fermi glass behavior

We characterized the conduction mechanisms in thin sputtered films of three representative binary Me–O (Me=Ta, W, and Nb) systems as a function of oxygen content, by combining in situ chemical state and electronic band structure studies from X-ray photoemission with temperature-dependent transport measurements. Despite certain differences, these amorphous films all displayed Fermi glass behavior following an oxidation-induced transition from metallic to hopping conduction, down to a sub-percolation threshold. The electron localization estimated from the band structure was in good agreement with that from the transport measurements, and the two were used to construct phase diagrams of conduction in the degree of oxidation-conductivity coordinates, which should prove important in the design of resistive switching and other electronic devices.