Using a kinetic Monte Carlo (KMC) approach with parameters derived from first-principles calculations, we modeled the steady-state of CO oxidation on Pd(111), a prototypical catalytic system with various practical applications, including the treatment of automotive gas exhausts. Focusing on the metallic phase of the catalyst, we studied how the rate of CO oxidation depends on temperature and pr...

We investigate the properties of membranes under tension by Monte Carlo simulations of a generic coarse-grained model for lipid bilayers. We give a comprising overview of the behavior of several membrane characteristics, such as the area per lipid, the monolayer overlap, the nematic order, and pressure profiles. Both the low-temperature regime, where the membranes are in a gel L(beta(')) phase,...

temperature is an importan environmental factor that inevitably determines the extent and geographical range of plants. in this study, the chilling induced responses of 11 desi chickpea genotypes were surveyed under growth chamber conditions to screen for chilling tolerance. electrolyte leakage (el) and lipid peroxidization (malondialdehide (mda)) methods were employed for the purpose. data ana...

Electrons can migrate via proteins over distances that are considered long for nonconjugated systems. The nanoscale dimensions of proteins and their enormous structural and chemical flexibility makes them fascinating subjects for exploring their electron transport (ETp) capacity. One particularly attractive direction is that of tuning their ETp efficiency by "doping" them with small molecules. ...

This paper, based on a presentation at the Spintronics 2001 conference, provides a review of our studies on II–VI and III–V Mn-doped Diluted Magnetic Semiconductors. We use simple models appropriate for the low carrier density (insulating) regime, although we believe that some of the unusual features of the magnetization curves should qualitatively be present at larger dopings (metallic regime)...

We analyze the finite temperature phase diagram of fermion mixtures in one-dimensional optical lattices as a function of interaction strength. At low temperatures, the system evolves from an anisotropic three-dimensional Bardeen-Cooper-Schrieffer (BCS) superfluid to an effectively two-dimensional Berezinskii-Kosterlitz-Thouless (BKT) superfluid as the interaction strength increases. We calculat...

We study the charge and spin Seebeck effects in a spin-1 molecular junction as a function of temperature, appliedmagnetic field, andmagnetic anisotropy (D) usingWilson’s numerical renormalization group. A hard-axis magnetic anisotropy produces a large enhancement of the charge Seebeck coefficient Sc (∼kB/|e|) whose value only depends on the residual interaction between quasiparticles in the low...

We study the extended Hubbard model with both on-site sUd and nearest neighbor sVd Coulomb repulsion using the exact diagonalization method within the dynamical mean field theory. For a fixed U sU=2.0d, the T-n phase diagrams are obtained for V=1.4 and V=1.2, at which the ground state of n=1/2 system is chargeordered and charge-disordered, respectively. In both cases, robust charge order is fou...

Thermal nucleation of kink-antikink pairs in a nonlinear Klein-Gordon (NKG) model with a Remoissenet-Peyrard (RP) substrate potential in the presence of impurities and coupled to an applied field is analyzed in the limits of moderate temperature and strong damping. Using the Kolmogorov method, the average velocity of particles of the lattice is calculated and its dependence on the intensity of ...