Inhomogeneous Voter Models in One Dimension

We establish conditions for survival and extinction of types of one-dimensional voter models, and show that increasing the flip rates at a finite number of sites typically does not affect survival, unless the flipping mechanism is altered. We provide an example of a modified voter model that does not survive but can be made to survive simply by altering the flip mechanism at one site. We also show that a rather general class of such models have clustering behavior.     

Direct Synthesis of Anatase Films with ~100% (001) Facets and [001] Preferred Orientation

Anatase films exhibiting ~100% (001) reactive facets at the surface were grown hydrothermally on gold substrate from a homogeneous solution of TiF(4) and NaF. In addition to NaF, it was found that TiO(2) films with very similar properties could be prepared with the fluoride salts LiF, CsF, HF, NH(4)F, and N(CH(2)CH(3))(4)F. The polycrystalline anatase films are continuous, approximately 1 μm thick, and evenly coat the substrate. The surface grain size is ~400 nm. Grazing angle XRD measurements show that the films exhibit a high degree of preferred orientation with the c-axis normal to the substrate surface. SEM images reveal that the grains span the thickness of the films. Annealing the films at 500 °C removes fluorine and causes crystallites within the grains to restructure as shown by SEM, XRD, and Raman spectroscopy. Supported anatase films grown from this one-pot method may serve as oxidative photocatalysts and electrodes for photoelectrochemical applications such as solar cells and hydrogen evolution.     

Fabrication of ozone gas sensor based on FeOOH/single walled carbon nanotube-modified field effect transistor

A novel ozone (O₃) sensor is fabricated using commercial metal oxide field effect transistor (MOSFET), modified with single-walled carbon nanotubes (SWCNTs). In this study, integrated circuit (IC: BS250) was selected as the selective probe for O₃ detection. For this purpose, a plastic cover on the surface of the drain was drilled to bare the drain surface, followed by its modification with nitrogen and sulfur-functionalized SWCNTs by chemical vapor deposition (CVD) process. The CVD-synthesized SWCNTs were then electrodeposited with FeOOH nanostructures. According to the figures of merit, the fabricated sensor gave a linear output from 20 to 450 parts per billion (ppb). Detection limit was also 4.1?ppb. Relative standard deviation (RSD) for seven replicate analyses was 3.61%. Based on 90% of maximum response (t₉₀), the response time was ～1.5?min. Calibration sensitivity was measured to 1.3?mV/ppb. No interference was observed, when introducing at least 500 folds of interferences of gaseous species such as H₂O, HCl, H₂S, O₂, H₂, CO, CO₂, NO₂, SO₂, Cl₂, C₂H₂, CH₄ and volatile organic compounds (VOCs) to 250?ppb of O₃ solution. Reliability of the sensor was also evaluated via determination of O₃ in different air samples.     

Three-Component Reaction of Triphenylphosphine,Acetylenic Esters,and Arylsulfonyl Hydrazides or Aryl Hydrazines: An Efficient One-Pot Synthesis of Stable β-Nitrogen-Substituted Phosphorus Ylides

The three-component reaction between dialkyl acetylenedicarboxylates and triphenylphosphine in the presence of arylsulfonyl hydrazides or aryl hydrazines produces highly functionalized, salt-free phosphorus ylides in excellent yields.     

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

The high accuracy ab initio adiabatic potential energy surfaces (PESs) of the ground electronic state of the water molecule, determined originally by Polyansky et al. [Science 299, 539 (2003)] and called CVRQD, are extended and carefully characterized and analyzed. The CVRQD potential energy surfaces are obtained from extrapolation to the complete basis set of nearly full configuration interaction valence-only electronic structure computations, augmented by core, relativistic, quantum electrodynamics, and diagonal Born-Oppenheimer corrections. We also report ab initio calculations of several quantities characterizing the CVRQD PESs, including equilibrium and vibrationally averaged (0 K) structures, harmonic and anharmonic force fields, harmonic vibrational frequencies, vibrational fundamentals, and zero-point energies. They can be considered as the best ab initio estimates of these quantities available today. Results of first-principles computations on the rovibrational energy levels of several isotopologues of the water molecule are also presented, based on the CVRQD PESs and the use of variational nuclear motion calculations employing an exact kinetic energy operator given in orthogonal internal coordinates. The variational nuclear motion calculations also include a simplified treatment of nonadiabatic effects. This sophisticated procedure to compute rovibrational energy levels reproduces all the known rovibrational levels of the water isotopologues considered, H(2) (16)O, H(2) (17)O, H(2) (18)O, and D(2) (16)O, to better than 1 cm(-1) on average. Finally, prospects for further improvement of the ground-state adiabatic ab initio PESs of water are discussed.     

Novel 1,2,3,4‐Tetrahydroquinazolinones via Reaction of 2‐Amino‐N‐substituted Benzamides and Dimethyl Acetylenedicarboxylate

Reaction of 2‐amino‐N‐substituted benzamides and dimethyl acetylenedicarboxylate (DMAD) in the presence of 1,8‐diazabicyclo[5.4.0]undec‐7‐ene (DBU) in H₂O at room temperature led to the formation of novel 1,2,3,4‐tetrahydroquinazolinones.     

Insights into Light‐driven DNA Repair by Photolyases: Challenges and Opportunities for Electronic Structure Theory

Ultraviolet radiation causes two of the most abundant mutagenic and cytotoxic DNA lesions: cyclobutane pyrimidine dimers and 6‐4 photoproducts. (6‐4) Photolyases are light‐activated enzymes that selectively bind to DNA and trigger repair of mutagenic 6‐4 photoproducts via photoinduced electron transfer from flavin adenine dinucleotide anion (FADH^?) to the lesion triggering repair. This review provides an overview of the sequential steps of the repair process, that is light absorption and resonance energy transfer, photoinduced electron transfer and electron‐induced splitting mechanisms, with an emphasis on the role of theory and computation. In addition, theoretical calculations and physical properties that can be used to classify specific mechanism are discussed in an effort to trace the fundamental aspects of each individual step and assist the interpretation of experimental data. The current challenges and suggested future directions are outlined for each step, concluding with a view on the future.     

Determination of major and trace elements in the indigenous medicinal plant Withania somnifera and their possible correlation with therapeutic activity

Withania somnifera (family Solanaceae) has been studied to determine major and trace elements and their possible correlation with therapeutic value of the plant. Nine trace elements were determined in Withania somnifera. This important medicinal plant was found to be rich in Fe, Cu, Ni, Mn, and Zn. These trace elements are well known for curing diseases. The plant contains nutrient elements, which are best sources for fodder.