Direct imaging of the induced‐fit effect in molecular self‐assembly

Molecular recognition is a crucial driving force for molecular self‐assembly. In many cases molecules arrange in the lowest energy configuration following a lock‐and‐key principle. When molecular flexibility comes into play, the induced‐fit effect may govern the self‐assembly. Here, the self‐assembly of dicyanovinyl‐hexathiophene (DCV6T) molecules, a prototype specie for highly efficient organic solar cells, on Au(111) by using low‐temperature scanning tunneling microscopy and atomic force microscopy is investigated. DCV6T molecules assemble on the surface forming either islands or chains. In the islands the molecules are straight—the lowest energy configuration in gas phase—and expose the dicyano moieties to form hydrogen bonds with neighbor molecules. In contrast, the structure of DCV6T molecules in the chain assemblies deviates significantly from their gas‐phase analogues. The seemingly energetically unfavorable bent geometry is enforced by hydrogen‐bonding intermolecular interactions. Density functional theory calculations of molecular dimers quantitatively demonstrate that the deformation of individual molecules optimizes the intermolecular bonding structure. The intermolecular bonding energy thus drives the chain structure formation, which is an expression of the induced‐fit effect

Nonlinear Stochastic Resonance with subthreshold rectangular pulses

We analyze the phenomenon of nonlinear stochastic resonance (SR) in noisy bistable systems driven by pulsed time periodic forces. The driving force contains, within each period, two pulses of equal constant amplitude and duration but opposite signs. Each pulse starts every half-period and its duration is varied. For subthreshold amplitudes, we study the dependence of the output signal-to-noise ratio (SNR) and the SR gain on the noise strength and the relative duration of the pulses. We find that the SR gains can reach values larger than unity, with maximum values showing a nonmonotonic dependence on the duration of the pulses.Comment: 7 pages, 2 figure

First principles study of the adsorption of C60 on Si(111)

The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several possible adsorption configurations was optimized using the ab initio atomic forces, finding good candidates for two different adsorption states observed experimentally. While the C60 molecule remains closely spherical, the silicon substrate appears quite soft, especially the adatoms, which move substantially to form extra C-Si bonds, at the expense of breaking Si-Si bonds. The structural relaxation has a much larger effect on the adsorption energies, which strongly depend on the adsorption configuration, than on the charge transfer.Comment: 4 pages with 3 postscript figures, to appear in Surf. Science. (proceedings of the European Conference on Surface Science ECOSS-19, Sept 2000

Charge tedistribution and transport in molecular contacts

Under the terms of the Creative Commons Attribution License 3.0 (CC-BY).-- et al.The forces between two single molecules brought into contact, and their connection with charge transport through the molecular junction, are studied here using non contact AFM, STM, and density functional theory simulations. A carbon monoxide molecule approaching an acetylene molecule (C2H2) initially feels weak attractive electrostatic forces, partly arising from charge reorganization in the presence of molecular. We find that the molecular contact is chemically passive, and protects the electron tunneling barrier from collapsing, even in the limit of repulsive forces. However, we find subtle conductance and force variations at different contacting sites along the C2H2 molecule attributed to a weak overlap of their respective frontier orbitals.The research was supported by DFG (Grant No. Sfb 658), the Czech Science Foundation (GAČR) Project No. 14-02079S, GAAV Grant No. M100101207, and the Spanish MINECO (Grant No. MAT2013-46593-C6-01). M. C. acknowledges support from the Alexander von Humboldt Foundation.Peer Reviewe

Speed of Light in Non--Trivial Vacua

We unify all existing results on the change of the speed of low--energy photons due to modifications of the vacuum, finding that it is given by a universal constant times the quotient of the difference of energy densities between the usual and modified vacua over the mass of the electron to the fourth power. Whether photons move faster or slower than $c$ depends only on the lower or higher energy density of the modified vacuum, respectively. Physically, a higher energy density is characterized by the presence of additional particles (real or virtual) in the vacuum whereas a lower one stems from the absence of some virtual modes. We then carry out a systematic study of the speed of propagation of massless particles for several field theories up to two loops on a thermal vacuum. Only low--energy massless particles corresponding to a massive theory show genuine modifications of their speed while remaining massless. All other modifications are mass-related, or running mass-related. We also develop a formalism for the Casimir vacuum which parallels the thermal one and check that photons travel faster than $c$ between plates.Comment: 24 p., plain te

Effects of climate change scenarios on red and white tempranillo grapevine (Vitis vinifera L.): plant growth and grapes respond to a combination of elevated CO2, temperature and drought

Authors thank the Innovine Project (Combining innovation in vineyard management and genetic diversity for a sustainable European viticulture (Call FP7-KBBE-2012-6, Proposal Nº 311775-INNOVINE)), the Spanish Ministry of Science and Innovation [grant number BFU2011-26989] and Gobierno de Aragón (A03 research group) for financial support, Asociación de Amigos de la Universidad de Navarra for PhD Thesis grant.Peer Reviewe

Efficacy of modern antipsychotics in placebo-controlled trials in bipolar depression: a meta-analysis.

Randomized, controlled trials have demonstrated efficacy for second-generation antipsychotics in the treatment of acute mania in bipolar disorder. Despite depression being considered the hallmark of bipolar disorder, there are no published systematic reviews or meta-analyses to evaluate the efficacy of modern atypical antipsychotics in bipolar depression. We systematically reviewed published or registered randomized, double-blind, placebo-controlled trials (RCTs) of modern antipsychotics in adult bipolar I and/or II depressive patients (DSM-IV criteria). Efficacy outcomes were assessed based on changes in the Montgomery-Asberg Depression Rating Scale (MADRS) during an 8-wk period. Data were combined through meta-analysis using risk ratio as an effect size with a 95% confidence interval (95% CI) and with a level of statistical significance of 5% (p<0.05). We identified five RCTs; four involved antipsychotic monotherapy and one addressed both monotherapy and combination with an antidepressant. The two quetiapine trials analysed the safety and efficacy of two doses: 300 and 600 mg/d. The only olanzapine trial assessed olanzapine monotherapy within a range of 5-20 mg/d and olanzapine-fluoxetine combination within a range of 5-20 mg/d and 6-12 mg/d, respectively. The two aripiprazole placebo-controlled trials assessed doses of 5-30 mg/d. Quetiapine and olanzapine trials (3/5, 60%) demonstrated superiority over placebo (p<0.001). Only 2/5 (40%) (both aripiprazole trials) failed in the primary efficacy measure after the first 6 wk. Some modern antipsychotics (quetiapine and olanzapine) have demonstrated efficacy in bipolar depressive patients from week 1 onwards. Rapid onset of action seems to be a common feature of atypical antipsychotics in bipolar depression. Comment in The following popper user interface control may not be accessible. Tab to the next button to revert the control to an accessible version.Destroy user interface controlEfficacy of modern antipsychotics in placebo-controlled trials in bipolar depression: a meta-analysis--results to be interpreted with caution