Search results for "ATZ"

Some remarks on the Erdős-Turán conjecture

1993

On Brauer’s Height Zero Conjecture

2014

In this paper, the unproven half of Richard Brauer’s Height Zero Conjecture is reduced to a question on simple groups.

An orbital-invariant internally contracted multireference coupled cluster approach.

2011

We have formulated and implemented an internally contracted multireference coupled cluster (ic-MRCC) approach aimed at solving two of the problems encountered in methods based on the Jeziorski-Monkhorst ansatz: (i) the scaling of the computational and memory costs with respect to the number of references, and (ii) the lack of invariance of the energy with respect to rotations among active orbitals. The ic-MRCC approach is based on a straightforward generalization of the single-reference coupled cluster ansatz in which an exponential operator is applied to a multiconfigurational wave function. The ic-MRCC method truncated to single and double excitations (ic-MRCCSD) yields very accurate pote…

Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz.

2008

Spin-orbit splittings for (2)Pi states are calculated within coupled-cluster (CC) theory via first-order degenerate perturbation theory. Using the equation-of-motion CC variant for ionization potentials (EOMIP-CC), the two components of the considered (2)Pi state are treated in a balanced way by generating both radical states via annihilation of one electron out of the CC wave function of the corresponding anion. We report on the implementation of the described approach within the CC singles and doubles approximation. To ensure computational efficiency, an atomic mean-field approximation for the spin-orbit integrals is used, resulting in a formulation in terms of one-electron transition-den…

Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions

2009

The recently proposed extension of the explicitly correlated coupled-cluster ansatz using cusp conditions [A. Kohn, J. Chem. Phys. 130, 104104 (2009)] is tested for suitability in the calculation of response properties. For this purpose, static and dynamic electrical properties up to ESHG hyperpolarizabilities as well as optical rotations have been computed within the CCSD(F12) model. It is shown that effectively converged correlation contributions can reliably be obtained using augmented quadruple zeta basis sets already. The ansatz is optionally equipped with an extension capable of reducing the one-electron basis set error. A further simplification of the method specific Lagrangian aimed…

Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12∗)

2013

Abstract An explicitly correlated ansatz employing Slater-type geminals and cusp conditions is developed for the internally contracted multireference coupled-cluster singles and doubles method. Only the most important geminal terms are retained in the spirit of earlier work for single-reference theory. Throughout all our test calculations, the new ic-MRCCSD(F12∗) method improves the basis set convergence of many properties, e.g., spectroscopic constants or singlet–triplet splittings, with only little extra computational cost. If a perturbative correction for connected triples is included (the ic-MRCCSD(F12∗)+(T) method), very accurate results can be obtained even with minimal active spaces.

Taxonomic and functional diversity of atrazine‐degrading bacterial communities enriched from agrochemical factory soil

2010

Aims: To characterize atrazine-degrading potential of bacterial communities enriched from agrochemical factory soil by analysing diversity and organization of catabolic genes. Methods and Results: The bacterial communities enriched from three different sites of varying atrazine contamination mineralized 65–80% of 14C ring-labelled atrazine. The presence of trzN-atzBC-trzD, trzN-atzABC-trzD and trzN-atzABCDEF-trzD gene combinations was determined by PCR. In all enriched communities, trzN-atzBC genes were located on a 165-kb plasmid, while atzBC or atzC genes were located on separated plasmids. Quantitative PCR revealed that catabolic genes were present in up to 4% of the community. Restricti…

Genetic potential, diversity and activity of an atrazine-degrading community enriched from a herbicide factory effluent

2008

Aims:  To characterize an atrazine-degrading bacterial community enriched from the wastewater of a herbicide factory. Methods and Results:  The community mineralized 81·4 ± 1·9% of [14C-ring]atrazine and 31·0 ± 1·8% of [14C-ethyl]atrazine within 6 days of batch cultivation in mineral salts medium containing atrazine as the sole nitrogen source. Degradation activity of the community towards different chloro- and methylthio-substituted s-triazine compounds was also demonstrated. Restriction analysis of amplified 16S rDNA revealed high diversity of bacterial populations forming the community, with Pseudomonas species dominating in the clone library. Atrazine-degrading genetic potential of the …

Detection and organization of atrazine-degrading genetic potential of seventeen bacterial isolates belonging to divergent taxa indicate a recent comm…

2007

A collection of 17 atrazine-degrading bacteria isolated from soils was studied to determine the composition of the atrazine-degrading genetic potential (i.e. trzN, trzD and atz) and the presence of IS1071. The characterization of seven new atrazine-degrading bacteria revealed for the first time the trzN-atzBC gene composition in Gram-negative bacteria such as Sinorhizobium sp. or Polaromonas sp. Three main atrazine-degrading gene combinations (i) trzN– atzBC, (ii) atzABC– trzD and (iii) atzABCDEF were observed. The atz and trz genes were often located on plasmids, suggesting that plasmid conjugation could play an important role in their dispersion. In addition, the observation of these gene…

Impact of maize mucilage on atrazine mineralization andatzC abundance

2005

Soil was amended with maize mucilage, a major rhizodeposit, to study its role on the number of culturable soil micro-organisms, the structure of the bacterial community, atrazine mineralization and atzC abundance. The maximal percentage of atrazine mineralization was lower for mucilage-amended than for water-amended soil. Total culturable soil bacteria and 16S rDNA copy number, measured by RT-PCR, presented similar values and were not significantly (P < 0.05) different among treatments. Mucilage applied at a rate of 70 mu g C g(-1) dry soil day(-1) over two weeks did not modify the abundance of the total soil microflora. Global structure of soil bacterial communities revealed by RISA analys…