2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study

The minimum energy path along the lowest-lying pi pi* excited state of 2-aminopurine was calculated to elucidate the mechanisms of radiationless decay and emission in water. The sequential Monte Carlo quantum mechanics approach with a multiconfigurational and perturbative description of the wave function was employed to compute the minimum, transition state, and conical intersection. It was found that the barrier in the potential energy surface to access the conical intersection funnel increases in aqueous environment, making the system prone to enlarge the emission yield. These results rationalize the observed enhancement of emission in 2-aminopurine upon increasing of the solvent polarity. (c) 2008 Elsevier B.V. All rights reserved.

On the Relaxation Mechanisms of 6-Azauracil

The nonadiabatic photochemistry of 6-azauracil has been studied by means of the CASPT2//CASSCF protocol and double-zeta plus polarization ANO basis sets. Minimum energy states, transition states, minimum energy paths, and surface intersections have been computed in order to obtain an accurate description of several potential energy hypersurfaces. It is concluded that, after absorption of ultraviolet radiation (248 nm), two main relaxation mechanisms may occur, via which the lowest (3)(pi pi*) state can be populated. The first one takes place via a conical intersection involving the bright (1)(pi pi*) and the lowest (1)(n pi*) states, ((1)pi pi*/(1)n pi*)(CI), from which a low energy singlet-triplet crossing, ((1)n pi*/(3)pi pi*)(STC), connecting the (1)(n pi*) state to the lowest (3)(pi pi*) triplet state is accessible. The second mechanism arises via a singlet-triplet crossing, ((1)pi pi*/(3)n pi*)(STC), leading to a conical intersection in the triplet manifold, ((3)n pi*/(3)pi pi*)(CI), evolving to the lowest (3)(pi pi*) state. Further radiationless decay to the ground state is possible through a (gs/(3)pi pi*)(STC).

Carpenter Syndrome: Extended RAB23 Mutation Spectrum and Analysis of Nonsense-mediated mRNA Decay

Carpenter syndrome, a rare autosomal recessive disorder characterized by a combination of craniosynostosis, polysyndactyly, obesity, and other congenital malformations, is caused by mutations in RAB23, encoding a member of the Rab-family of small GTPases. In 15 out of 16 families previously reported, the disease was caused by homozygosity for truncating mutations, and currently only a single missense mutation has been identified in a compound heterozygote. Here, we describe a further 8 independent families comprising 10 affected individuals with Carpenter syndrome, who were positive for mutations in RAB23. We report the first homozygous missense mutation and in-frame deletion, highlighting key residues for RAB23 function, as well as the first splice-site mutation. Multi-suture craniosynostosis and polysyndactyly have been present in all patients described to date, and abnormal external genitalia have been universal in boys. High birth weight was not evident in the current group of patients, but further evidence for laterality defects is reported. No genotype-phenotype correlations are apparent. We provide experimental evidence that transcripts encoding truncating mutations are subject to nonsense-mediated decay, and that this plays an important role in the pathogenesis of many RAB23 mutations. These observations refine the phenotypic spectrum of Carpenter syndrome and offer new insights into molecular pathogenesis. (C) 2011 Wiley-Liss, Inc.

Determination of dental decay rates with optical coherence tomography

We report the use of optical coherence tomography (OCT) to detect and quantify demineralization process induced by S. mutans biofilm in third molars human teeth. Artificial lesions were induced by a S. mutans microbiological culture and the samples (N = 50) were divided into groups according to the demineralization time: 3, 5, 7, 9, and 11days. The OCT system was implemented using a light source delivering an average power of 96 mu W in the sample arm, and spectral characteristics allowing 23 mu m of axial resolution. The images were produced with lateral scans step of 10 pan and analyzed individually. As a result of the evaluation of theses images, lesion depth was calculated as function of demineralization time. The depth of the lesion in the root dentine increased from 70 pm to 230,urn (corrected by the enamel refraction index, 1.62 @ 856 nm), depending of exposure time. The lesion depth in root dentine was correlated to demineralization time, showing that it follows a geometrical progression like a bacteria growth law. [GRAPHICS] Progression of lesion depth in root dentine as function of exposure time, showing that it follows a geometrical progression like a bacteria growth law(C) 2009 by Astro Ltd. Published exclusively by WILEY-VCH Verlag GmbH & Co. KGaA

QCD sum rules for the production of the X(3872) as a mixed molecule-charmonium state in B meson decay

We use QCD sum rules to calculate the branching ratio for the production of the meson X(3872) in the decay B -> X(3872)K, assumed to be a mixture between charmonium and exotic molecular vertical bar c (q) over bar vertical bar vertical bar q (c) over bar vertical bar states with J(PC) = 1(++). We find that in a small range for the values of the mixing angle, 5 degrees <= theta <= 13 degrees, we get the branching ratio B(B -> XK) = (1.00 +/- 0.68) x 10(-5), which is in agreement with the experimental upper limit. This result is compatible with the analysis of the mass and decay width of the mode J/psi(n pi) and the radiative decay mode J/psi gamma performed in the same approach. (C) 2011 Elsevier B.V. All rights reserved.

Weak nonmesonic decay spectra of hypernuclei

We compute one- and two-nucleon kinetic-energy spectra and opening-angle distributions for the nonmesonic weak decay of several hypernuclei, and compare our results with some recent data. The decay dynamics is described by transition potentials of the one-meson-exchange type, and the nuclear structure aspects by two versions of the independent-particle shell model (IPSM). In version IPSM-a, the bole states are treated as stationary, while in version IPSM-b the deep-hole ones are considered to be quasi-stationary and are described by Breit-Wigner distributions.

Nonmesonic weak decay spectra of (4)(Lambda)He

To comprehend the recent Brookhaven National Laboratory experiment E788 on (4)(Lambda)He, we have outlined a simple theoretical framework. based on the independent-particle shell model, for the one-nucleon-induced nonmesonic weak decay spectra. Basically, the shapes of all the spectra are tailored by the kinematics of the corresponding phase space, depending very weakly on the dynamics, which is gauged here by the one-meson-exchange potential. In spite of the straightforwardness of the approach a good agreement with data is achieved. This might be an indication that the final-state-interactions and the two-nucleon induced processes are not very important in the decay of this hypernucleus. We have also found that the pi + K exchange potential with soft vertex-form-factor cutoffs (Lambda(pi) approximate to 0.7 GeV, Lambda(K) approximate to 0.9 GeV), is able to account simultaneously for the available experimental data related to Gamma(p) and Gamma(n) for (4)(Lambda)H, (4)(Lambda)H, and (5)(Lambda)H. (C) 2009 Elsevier B.V. All rights reserved.

Blurred femtoscopy in two-proton decay

We study the effects of final state interactions in two-proton emission by nuclei. Our approach is based on the solution the time-dependent Schrodinger equation. We show that the final relative energy between the protons is substantially influenced by the final state interactions. We also show that alternative correlation functions can be constructed showing large sensitivity to the spin of the diproton system. (c) 2008 Elsevier B.V. All rights reserved.

Ultrafast dynamics of bis (n-butylimido) perylene thin films excited by two-photon absorption

We report a pump-probe study of the two-photon induced reflectivity changes in bis (n-butylimido) perylene thin films. To enhance the two-photon excitation we deposited bis (n-butylimido) perylene films on top of gold nanoislands. The observed transient response in the reflectivity spectrum of bis (n-butylimido) perylene is due to a depletion of the molecule`s ground state and excited state absorption.

Decay of geometry for Fibonacci critical covering maps of the circle

We study the growth of Df `` (f(c)) when f is a Fibonacci critical covering map of the circle with negative Schwarzian derivative, degree d >= 2 and critical point c of order l > 1. As an application we prove that f exhibits exponential decay of geometry if and only if l <= 2, and in this case it has an absolutely continuous invariant probability measure, although not satisfying the so-called Collet-Eckmann condition. (C) 2009 Elsevier Masson SAS. All rights reserved.

A three-state model for the photophysics of guanine

The nonadiabatic photochemistry of the guanine molecule (2-amino-6-oxopurine) and some of its tautomers has been studied by means of the high-level theoretical ab initio quantum chemistry methods CASSCF and CASPT2. Accurate computations, based by the first time on minimum energy reaction paths, states minima, transition states, reaction barriers, and conical intersections on the potential energy hypersurfaces of the molecules lead to interpret the photochemistry of guanine and derivatives within a three-state model. As in the other purine DNA nucleobase, adenine, the ultrafast subpicosecond fluorescence decay measured in guanine is attributed to the barrierless character of the path leading from the initially populated (1)(pi pi* L-a) spectroscopic state of the molecule toward the low-lying methanamine-like conical intersection (gs/pi pi* L-a)(CI). On the contrary, other tautomers are shown to have a reaction energy barrier along the main relaxation profile. A second, slower decay is attributed to a path involving switches toward two other states, (1)(pi pi* L-b) and, in particular, (1)(n(o)pi*), ultimately leading to conical intersections with the ground state. A common framework for the ultrafast relaxation of the natural nucleobases is obtained in which the predominant role of a pi pi*-type state is confirmed.