A Microscopic Mechanism for Muscle's Motion

The SIRM (Stochastic Inclined Rods Model) proposed by H. Matsuura and M. Nakano can explain the muscle's motion perfectly, but the intermolecular potential between myosin head and G-actin is too simple and only repulsive potential is considered. In this paper we study the SIRM with different complex potential and discuss the effect of the spring on the system. The calculation results show that the spring, the effective radius of the G-actin and the intermolecular potential play key roles in the motion. The sliding speed is about $4.7\times10^{-6}m/s$ calculated from the model which well agrees with the experimental data.Comment: 9 pages, 6 figure

Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional theory (TDDFT) around a suitable reference density. We show that the inclusion of the second order term renders the method a self-consistent scheme and improves the calculated optical spectra of molecules by a proper treatment of the coupled response. In the application to ion-fullerene collisions, the inclusion of self-consistency is found to be crucial for a correct description of the charge transfer between projectile and target. For a model of the photoreceptor in retinal proteins, nonadiabatic molecular dynamics simulations are performed and reveal problems of TDDFT in the prediction of intra-molecular charge transfer excitations.Comment: 9 pages, 8 figures. Minor changes in content wrt older versio

Tetrahedrally bonded ternary amorphous semiconductor alloys

The properties of tetrahedrally bonded ternary amorphous semiconductors a-CSiSn:H and a-CSiGe:H are reviewed with particular emphasis on the temperature dependence of dark conductivity and the coordination in random networks. It is shown here that the dark conductivity as a function of the temperature strongly depends on the carbon content and, more precisely, on the proportion of sp3 and sp2 sites in the carbon. Ternary alloys with different carbon contents are compared to binary alloys using the average coordination number. The ternary alloys have an average coordination number close to the optimal value predicted for amorphous covalent networks

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: a systematic (time-dependent) density functional theory study

Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies; (iv) electronic absorption spectra of neutral and $\pm1$ charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes.Comment: 26 pages, 9 figures, 4 tables, accepted for pubblication in Chemical Physics (14/04/2011

Ab-Initio Calculation of Molecular Aggregation Effects: a Coumarin-343 Case Study

We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to function as a new generation of sensors and light-harvesting devices. Using the single-chromophore results, we describe the construction of effective Hamiltonians to predict the excitonic properties of aggregate systems. We compare the electronic coupling properties predicted by such effective Hamiltonians to those obtained from TDDFT calculations of dimers, and to the coupling predicted by the transition density cube (TDC) method. We determine the accuracy of the dipole-dipole approximation and TDC with respect to the separation distance and orientation of the dimers. In particular, we investigate the effects of including Coulomb coupling terms ignored in the typical tight-binding effective Hamiltonian. We also examine effects of orbital relaxation which cannot be captured by either of these models

An Upper Bound on the Decay tau -> mu gamma from Belle

We have performed a search for the lepton-flavor-violating decay tau -> mu gamma using a data sample of 86.3fb^{-1} accumulated by the Belle detector at KEK. No evidence for a signal is seen, and we set an upper limit for the branching fraction of B(tau -> mu gamma) < 3.1 x 10^{-7} at the 90% confidence level.Comment: 6 pages, 4 figuresm, submitted to Phys. Rev. Let

Observation of B0->pi0pi0

We report the first observation of the decay B0->pi0pi0, using a 253/fb data sample collected at the Upsilon(4S) resonance with the Belle detector at the KEKB e+e- collider. The measured branching fraction is BF(B0->pi0pi0) = {2.32 +0.4-0.5(stat) +0.2-0.3(syst)} x 10^-6, with a significance of 5.8 standard deviations including systematic uncertainties. We also make the first measurement of the direct CP violating asymmetry in this mode.Comment: 6 pages, 2 figures, submitted to ICHEP04, Beijing and Physical Review Letters. v2: a possible pile-up background is checked and a systematic error for it is include

Observation of B→K∗ℓ+ℓ−B \to K^* \ell^+ \ell^-

We report the first observation of the flavor-changing neutral current decay $B \to K^* \ell^+ \ell^-$ and an improved measurement of the decay $B \to K \ell^+ \ell^-$, where $\ell$ represents an electron or a muon, with a data sample of 140 fb${}^{-1}$ accumulated at the $\Upsilon(4S)$ resonance with the Belle detector at KEKB. The results for the branching fractions are ${\cal B}(B \to K^* \ell^+ \ell^-)=(11.5^{+2.6}_{-2.4} \pm 0.8 \pm 0.2) \times 10^{-7}$ and ${\cal B}(B \to K \ell^+ \ell^-)=(4.8^{+1.0}_{-0.9} \pm 0.3 \pm 0.1) \times 10^{-7}$, where the first error is statistical, the second is systematic and the third is from model dependence.Comment: 11 pages, 2 figures, submitted to PR

Evidence for B0->pi0pi0

We report evidence for the decay B0->pi0pi0. The analysis is based on a data sample of 152million BBbar pairs collected at the Upsilon(4s) resonance with the Belle detector at the KEKB e+e- storage ring. We find 25.6+9.3/-8.4(stat)+1.6/-1.4(syst) B0->pi0pi0 signal events with a significance of 3.4 standard deviations. We measure the branching fraction to be (1.7+-0.6(stat)+-0.2(syst))*10^{-6}.Comment: Submitted to PR