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Group Theory (group + theory)
Selected AbstractsGenetic transduction in freshwater ecosystemsFRESHWATER BIOLOGY, Issue 6 2008OLADELE A. OGUNSEITAN Summary 1. Lateral genetic exchange is a profound consequence of the co-existence of viruses (bacteriophages) and bacteria in freshwater ecosystems. Transduction is distinct from other mechanisms of genetic exchange because it is driven by potentially lethal agents external to the donor and recipient cells. Therefore, transduction is reputed to be a major driving force behind the diversity in natural populations and communities of bacteria. 2. Both generalized transduction (where every segment of the donor's genome has equal chance of being transferred to a recipient cell) and specialized transduction (where certain donor gene sequences are transferred at higher frequencies than others based on their proximity to the integration site of the transducing bacteriophage genome) have been demonstrated for various freshwater bacteria. However, these genetic exchange events occur at frequencies that vary widely, from 10,2 to 10,10 transductants per recipient, depending on the influence of various physical, chemical and biotic environmental factors on the outcome of phage,host encounters. Methodological constraints limit the interpretation of results from early studies of transduction in freshwaters because those studies introduced exogenous organisms in microcosms and excluded, to different extents, naturally occurring environmental conditions and their variability. 3. To assist the design and extrapolation of empirical observations, mathematical models including application of Group Theory are useful to estimate boundaries of the impact of transduction in generating and maintaining microbial diversity in freshwater. These theoretical excursions generate hypotheses and questions that can only be answered through refinement of current empirical estimates of transduction frequency, polarity of gene mobilization, bacteriophage host ranges, and the influence of gradients in environmental parameters that characterize freshwater ecosystems. [source] Understanding High-Resolution Spectra of Nonrigid Molecules Using Group TheoryCHEMPHYSCHEM, Issue 4 2010Melanie Schnell Dr. Abstract Permutation-inversion group theory has developed to become an important tool in the high-resolution spectroscopy of nonrigid molecules. This large class of molecules is very intriguing to study. Small molecules such as ammonia or Na3 are known to be nonrigid. With increasing size, however, several large-amplitude motions are possible in a molecule, and can even interact with each other. The high-resolution spectra of nonrigid molecules are known to be quite complicated and very rich in information. Details about the molecule and its internal dynamics can be extracted, such as the molecular structure, the character of the chemical bonds, and the barrier heights to internal rotation and their dependence on the chemical bonds. However, due to the nonrigidity of the molecule and the complexity of such spectra, their analysis is usually quite challenging. Theoretical methods are needed for their prediction and analysis. This Review concentrates on permutation-inversion group theory and its usefulness for the analysis of high-resolution spectra of nonrigid molecules, which is examined in more detail using different examples. In a separate section, a special aspect of molecular symmetry is discussed: the breakdown of symmetry principles. Special emphasis is placed on the breakdown of space inversion symmetry (parity violation) in chiral molecules and its possible implications in high-resolution spectroscopy. [source] Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theoryCONCEPTS IN MAGNETIC RESONANCE, Issue 2 2009Cory M. Widdifield Abstract In this article, the relationships between molecular symmetry, molecular electronic structure, and chemical shielding (CS) tensors are discussed. First, a brief background on the CS interaction and CS tensors is given. Then, the visualization of the three-dimensional nature of CS is described. A simple method for examining the relationship between molecular orbitals (MOs) and CS tensors, using point groups and direct products of irreducible representations of MOs and rotational operators, is outlined. A number of specific examples are discussed, involving CS tensors of different nuclei in molecules of different symmetries, including ethene (D2h), hydrogen fluoride (C,v), trifluorophosphine (C3v), and water (C2v). Finally, we review the application of this method to CS tensors in several interesting cases previously discussed in the literature, including acetylene (D,h), the PtX42, series of compounds (D4h) and the decamethylaluminocenium cation (D5d). © 2009 Wiley Periodicals, Inc. Concepts Magn Reson Part A 34A: 91,123, 2009. [source] Block diagonalization of Laplacian matrices of symmetric graphs via group theoryINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 5 2007A. Kaveh Abstract In this article, group theory is employed for block diagonalization of Laplacian matrices of symmetric graphs. The inter-relation between group diagonalization methods and algebraic-graph methods developed in recent years are established. Efficient methods are presented for calculating the eigenvalues and eigenvectors of matrices having canonical patterns. This is achieved by using concepts from group theory, linear algebra, and graph theory. These methods, which can be viewed as extensions to the previously developed approaches, are illustrated by applying to the eigensolution of the Laplacian matrices of symmetric graphs. The methods of this paper can be applied to combinatorial optimization problems such as nodal and element ordering and graph partitioning by calculating the second eigenvalue for the Laplacian matrices of the models and the formation of their Fiedler vectors. Considering the graphs as the topological models of skeletal structures, the present methods become applicable to the calculation of the buckling loads and the natural frequencies and natural modes of skeletal structures. Copyright © 2006 John Wiley & Sons, Ltd. [source] Prediction of global VLE for mixtures with improved renormalization group theoryAICHE JOURNAL, Issue 1 2006Jianguo Mi Abstract The recently proposed renormalization group (RG) theory is reformulated within the context of density functional theory and applied to predicting global vapor,liquid equilibria (VLE) of Lennard,Jones chain pure fluids and fluid mixtures. An accurate equation based on the solution of the first-order mean-sphere approximation (FMSA) is adopted outside the critical region. Inside the critical region, the direct correlation function of FMSA is incorporated into the new RG transformation to describe the long-range fluctuation, which is conformal to general inhomogeneous studies. The new RG theory is applied to correcting real mixture phase envelopes, as well as corresponding phase diagrams of pure compounds for the critical region. The calculated results are in substantial agreement with those from experiment and molecular simulation both inside and outside the critical region. The new method is highly predictive because no adjustable parameters and no mixing rule are needed for both model and real fluid mixtures. © 2005 American Institute of Chemical Engineers AIChE J, 2006 [source] Raman spectroscopy of Bi-Te thin filmsJOURNAL OF RAMAN SPECTROSCOPY, Issue 2 2008V. Russo Abstract The deposition of micro- and nanocrystalline bismuth telluride thin films with tailored structure and composition is of interest in view of improving the well-known material thermoelectric properties. Only a few works exist that discuss Raman scattering of Bi2Te3 crystals and films, while a Raman characterization of other phases, i.e. other lesser known compounds of the Bi-Te system, such as tsumoite (BiTe) and pilsenite (Bi4Te3), is still completely lacking. We here present a Raman investigation of Bi-Te polycrystalline thin films with controlled structure (stoichiometry and growth orientation), morphology and phase composition, produced by nanosecond pulsed laser deposition. Interpretation of Raman spectra from Bi-Te films was supported by scanning electron microscopy, energy dispersive spectroscopy (EDS) and X-Ray diffraction measurements, together with the predictions of the group theory. In this way, the first Raman characterization of Bi-rich phases (namely BiTe and Bi4Te3) has been obtained. For Bi-Te compositions characterized by a high Bi or Te content, Raman spectra reveal that segregation of elemental Bi or Te occurs. Copyright © 2008 John Wiley & Sons, Ltd. [source] Mode crystallography of distorted structuresACTA CRYSTALLOGRAPHICA SECTION A, Issue 5 2010J. M. Perez-Mato The description of displacive distorted structures in terms of symmetry-adapted modes is reviewed. A specific parameterization of the symmetry-mode decomposition of these pseudosymmetric structures defined on the setting of the experimental space group is proposed. This approach closely follows crystallographic conventions and permits a straightforward transformation between symmetry-mode and conventional descriptions of the structures. Multiple examples are presented showing the insight provided by the symmetry-mode approach. The methodology is shown at work, illustrating its various possibilities for improving the characterization of distorted structures, for example: detection of hidden structural correlations, identification of fundamental and marginal degrees of freedom, reduction of the effective number of atomic positional parameters, quantitative comparison of structures with the same or different space group, detection of false refinement minima, systematic characterization of thermal behavior, rationalization of phase diagrams and various symmetries in families of compounds etc. The close relation of the symmetry-mode description with the superspace formalism applied to commensurate superstructures is also discussed. Finally, the application of this methodology in the field of ab initio or first-principles calculations is outlined. At present, there are several freely available user-friendly computer tools for performing automatic symmetry-mode analyses. The use of these programs does not require a deep knowledge of group theory and can be applied either a posteriori to analyze a given distorted structure or a priori to parameterize the structure to be determined. It is hoped that this article will encourage the use of these tools. All the examples presented here have been worked out using the program AMPLIMODES [Orobengoa et al. (2009). J. Appl. Cryst.42, 820,833]. [source] Transitions between electron-molecule states in electrostatic quantum dotsPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 11 2006P. A. Maksym Abstract Intermediate spin states that occur in electrostatic dots in the magnetic field regime just beyond the maximum density droplet are investigated. The 5-electron system is studied with exact diagonalization and group theory. The results indicate that the intermediate spin states are mixed symmetry states with a superposition of 5- and 4-fold electron-molecule configurations. A superposition of 5- and 4-fold correlation functions is found to reproduce the exact mixed symmetry pair correlation function to around 2%. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Symmetry rules and strain/order-parameter relationships for coupling between octahedral tilting and cooperative Jahn,Teller transitions in ABX3 perovskites.ACTA CRYSTALLOGRAPHICA SECTION B, Issue 2 2009Space groups, order-parameter and strain/order-parameter coupling relationships in ABX3 perovskite structures which combine cooperative Jahn,Teller distortions and octahedral tilting have been investigated from the perspective of group theory using the computer program ISOTROPY. Two common Jahn,Teller ordering schemes are associated with the irreducible representations and of the space group . A third, less-common ordering scheme is associated with . These combine with tilting instabilities associated with and to generate a predicted suite of Jahn,Teller structure types that includes many of the known structures of manganites, vanadates, Cu and Cr halides. Order-parameter coupling and possible phase transitions are described using Landau free-energy expansions, and general expressions for the relationships between symmetry-adapted spontaneous strains and particular order-parameter components are presented. These provide a general formal framework for determining structural evolution across multi-component order-parameter space and for characterizing the influence of tilting instabilities on Jahn,Teller instabilities or of Jahn,Teller ordering on octahedral tilting. [source] Systematic generation of all nonequivalent closest-packed stacking sequences of length N using group theory.ACTA CRYSTALLOGRAPHICA SECTION B, Issue 1 2002Erratum In the paper by Thompson & Downs (2001) the last line in Table 1 is missing. The correct table is reprinted here. The two nonequivalent sequences for N = 4 and their symmetrical equivalentsABABABACACACABCBBABAACABBCBCACBCCACABABCCBCBBACABCBABCACCACBCABACBCACBAB [source] Understanding High-Resolution Spectra of Nonrigid Molecules Using Group TheoryCHEMPHYSCHEM, Issue 4 2010Melanie Schnell Dr. Abstract Permutation-inversion group theory has developed to become an important tool in the high-resolution spectroscopy of nonrigid molecules. This large class of molecules is very intriguing to study. Small molecules such as ammonia or Na3 are known to be nonrigid. With increasing size, however, several large-amplitude motions are possible in a molecule, and can even interact with each other. The high-resolution spectra of nonrigid molecules are known to be quite complicated and very rich in information. Details about the molecule and its internal dynamics can be extracted, such as the molecular structure, the character of the chemical bonds, and the barrier heights to internal rotation and their dependence on the chemical bonds. However, due to the nonrigidity of the molecule and the complexity of such spectra, their analysis is usually quite challenging. Theoretical methods are needed for their prediction and analysis. This Review concentrates on permutation-inversion group theory and its usefulness for the analysis of high-resolution spectra of nonrigid molecules, which is examined in more detail using different examples. In a separate section, a special aspect of molecular symmetry is discussed: the breakdown of symmetry principles. Special emphasis is placed on the breakdown of space inversion symmetry (parity violation) in chiral molecules and its possible implications in high-resolution spectroscopy. [source] Lifetime alcohol use, abuse and dependence among university students in Lebanon: exploring the role of religiosity in different religious faithsADDICTION, Issue 6 2009Lilian A. Ghandour ABSTRACT Aims To examine alcohol consumption and the role of religiosity in alcohol use disorders in Christian, Druze and Muslim youth in Lebanon, given their distinct religious doctrines and social norms. Methods Using a self-completed anonymous questionnaire, data were collected on 1837 students, selected randomly from two large private universities in Beirut. Life-time abuse and dependence were measured as per the Diagnostic and Statistical Manual version IV. Findings Alcohol use was more common in Christians, who started drinking younger and were twice as likely to be diagnosed with abuse and dependence. However, among ever drinkers, the odds of alcohol use disorders were comparable across religious groups. Believing in God and practising one's faith were related inversely to alcohol abuse and dependence in all religious groups, even among ever drinkers (belief in God only). The associations were sometimes stronger for Muslims, suggesting that religiosity may play a larger role in a more proscriptive religion, as postulated by,reference group theory'. Conclusions Students belonging to conservative religious groups may be shielded from the opportunity to try alcohol. Once an ever drinker, however, religion is not related to the odds of an alcohol use disorder. Religiosity (i.e. belief in God and religious practice) is, nevertheless, related inversely to alcohol-related problems, even among drinkers. Findings from this culturally and religiously diverse Arab country corroborate the international literature on religion, religiosity and alcohol use, highlighting potential differences between Christians and Muslims. [source] | |||||||||||||