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The understanding, and even the description of protein folding is impeded by the complexity of the process. Much of this complexity can be described and understood by taking a statistical approach to the energetics of protein conformation,…
High-quality polycrystalline SmFeAsO0.75 was synthesized with a superconducting transition width less than 1 K, and the electronic behavior was systematically studied by transport and specific heat measurements. An obvious superconducting…
We calculate the electronic resistivity of a GaAs-based semiconductor quantum wire in the presence of acoustic phonon scattering. We find that the usual Drude-Boltzmann transport theory leads to a low temperature activated behavior instead…
Phonon modes and their dispersion relations in ultrathin homogenous dielectric membranes are calculated using elasticity theory. The approach differs from the previous ones by a rigorous account of the effect of the film surfaces on the…
Thin films of the high-temperature superconductor HgBa$_2$CaCu$_2$O$_{6+\delta}$ have been prepared on SrTiO$_3$ substrates by pulsed-laser deposition of precursor films and subsequent annealing in mercury-vapor atmosphere. The…
A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model, are used to carry out long (several $\mu$s) simulation and study folding transition and transport of proteins…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We derive analytical expressions for the spectral moments of the dynamical response functions of the Hubbard model using the high-temperature series expansion. We consider generic dimension $d$ as well as the infinite-$d$ limit, arbitrary…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
To achieve room-temperature superconductivity, a mechanism is needed that provides heavy quasiparticles at room temperature. In heavy fermion systems such localization is prototypically present only at liquid helium temperatures. In these…
We developed a theory of electric and thermoelectric conductivity of lightly doped SrTiO$_3$ in the non-degenerate region $k_B T \geq E_F$, assuming that the major source of electron scattering is their interaction with soft transverse…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
We extend the pseudoparticle transport description of the Hubbard chain to all energy scales. In particular we compute the mean value of the electric current transported by any Bethe-ansatz state and the transport masses of the charge…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
We present a set of Langmuir binding models in which electrostatic cooperativity effects to protein sorption is incorporated in the spirit of Guoy-Chapman-Stern models, where the global substrate (microgel) charge state is modified by bound…
We introduce a model whose thermal conductivity diverges in dimension 1 and 2, while it remains finite in dimension 3. We consider a system of oscillators perturbed by a stochastic dynamics conserving momentum and energy. We compute thermal…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…