Search results for "Shell"

2015

The eggshell is an important physiological structure for the embryo. It enables gas exchange, physical protection and is a calcium reserve. Most squamates (lizards, snakes, worm lizards) lay parchment-shelled eggs, whereas only some gekkotan species, a subgroup of lizards, have strongly calcified eggshells. In viviparous (live-bearing) squamates the eggshell is reduced or completely missing (hereafter “shell-less”). Recent studies showed that life-history strategies of gekkotan species differ between species with parchment- and rigid-shelled eggshells. Here we test if the three different eggshell types found in the squamates are also associated with different life-history strategies. We fir…

Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals

2010

Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree-Fock orbitals and consequently the main focus of the present paper is on the treatment of orbital relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of t…

Mesonic enhancement of the weak axial charge and its effect on the half-lives and spectral shapes of first-forbidden J+↔J− decays

2018

The effects of the enhancement of the axial-charge matrix element γ5 were studied in medium heavy and heavy nuclei for first-forbidden J+↔J− decay transitions using the nuclear shell model. Noticeable dependence on the enhancement ϵMEC of the axial-charge matrix element, as well as on the value of the axial-vector coupling constant gA was found in the spectral shapes of $^{93}$Y, $^{95}$Sr, and $^{97}$Y. The importance of the spectrum of $^{138}$Cs in the determination of gA is discussed. Half-life analyses in the A≈95 and A≈135 regions were done, and consistent results gA≈0.90, 0.75, and 0.65, corresponding to the three enhancement scenarios ϵMEC=1.4, 1.7, and 2.0, were obtained. Connectio…

A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics

2018

What happens when extra vibrational energy is added to water? Using nonequilibrium molecular dynamics simulations, also including the full electronic structure, and novel descriptors, based on projected vibrational density of states, we are able to follow the flow of excess vibrational energy from the excited stretching and bending modes. We find that the energy relaxation, mostly mediated by a stretching-stretching coupling in the first solvation shell, is highly heterogeneous and strongly depends on the local environment, where a strong hydrogen bond network can transport energy with a time scale of 200 fs, whereas a weaker network can slow down the transport by a factor 2-3.

Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the couplin…

2012

We propose a generally applicable scheme for the computation of spin-orbit (SO) splittings in degenerate open-shell systems using multireference coupled-cluster (MRCC) theory. As a specific method, Mukherjee's version of MRCC (Mk-MRCC) in conjunction with an effective mean-field SO operator is adapted for this purpose. An expression for the SO splittings is derived and implemented using Mk-MRCC analytic derivative techniques. The computed SO splittings are found to be in satisfactory agreement with experimental data. Due to the symmetry properties of the SO operator, SO splittings can be considered a quality measure for the coupling between reference determinants in Jeziorski-Monkhorst base…

Anomalous Coulomb matrix elements in thef7/2shell

2003

γ decays from high-spin states in the N=Z-1 nucleus 2753Co26 have been identified for the first time. Level energies and Coulomb energy differences between these states and their analogs in its mirror nucleus 53Fe have been compared with large-scale pf shell-model calculations, which offer excellent agreement. New information has been obtained on two-proton Coulomb matrix elements needed in the interpretation. These have been extracted from the data via a number of methods and are shown to exhibit an anomalous behavior for the J=2 coupling.

Reliability Estimation of Optimal Viscoelastic Composite Shells in Critical-Time Calculations

2003

The problem of reliability estimation for optimal viscoelastic composite shells in critical-time calculations is considered. The weight minimization of a viscoelastic composite shell, with constraints on deflections at the critical time, leads to a system deforming unstably, whose deflections grow in time with an increasing rate. A method for estimating the reliability of such shells in calculating the critical time is discussed. This time is regarded as a random variable depending on many, roughly equivalent, factors. An analysis of the reliability is carried out for different values of coefficients of variation, occurring in practice.

Three-dimensional structure of hepatitis B virus core particles determined by electron cryomicroscopy

1994

Human hepatitis B virus core protein expressed in E. coli assembles into two sizes of particle. We have determined their three-dimensional structures by electron cryomicroscopy and image processing. The large and small particles correspond to triangulation number T = 4 and T = 3 dimer clustered packings, containing 240 and 180 protein subunits, respectively. The local packing of subunits is very similar in the two sizes of particle and shows holes or channels through the shell. The native viral core particle packages RNA and is active in reverse transcription to DNA. The holes we observe may provide access for the necessary small molecules. Shells assembled from the intact core protein cont…

An Open-Shell Coronoid with Hybrid Chichibabin-Schlenk Conjugation.

2021

A hexaradicaloid molecule with alternating Kekule and non-Kekule connectivities between adjacent spin centers was obtained by fusing two conjugation motifs in Chichibabin and Schlenk hydrocarbons into a coronoid structure. 1 H NMR, ESR, and SQUID experiments and computational analyses show that the system has a singlet ground state with a significant hexaradicaloid character (γ0 =0.826, γ1 =γ2 =0.773). It has multiple thermally accessible high-spin states (up to the septet), with uniform energy gaps of ca 1.0 kcal mol-1 between consecutive multiplicities. In line with its open-shell character, the coronoid has a small electronic band gap (ca. 0.8 eV) and undergoes two consecutive one-electr…

An MLSA approach for the taxonomic update of the Splendidus clade, a lineage containing several fish and shellfish pathogenic Vibrio spp.

2016

A multilocus sequence analysis was undertaken in order to redefine the Splendidus clade of the genus Vibrio, a large group of species containing several pathogenic members that affect fish and shellfish, and are difficult to identify through both phenotypic and genotypic approaches. The study included analysis of partial sequences of recA, gyrB, mreB, rpoD and pyrH genes, as well as the 16S rRNA gene. Seventeen type strain species were included that were complemented with other reference strains and a collection of isolates tentatively identified as members of this clade, as well as a set of other Vibrio species. The clade was well defined and stable in all analyses, and was confirmed to co…