Kinds Of Bonds Research Articles

Characterization of blue-shifting hydrogen bonds in small complexes

ABSTRACTThe so-called improper blue-shifting (BS) Hydrogen bond, characterising some small complexes, is theoretically investigated by first-principles calculations based on the Density Functional Theory. We compute structural, energetic, electronic and electrostatic properties not only of complexes with linear Hydrogen bonds but also of systems with multiple intermolecular contacts leading to the formation of ‘bifurcated’ or even ‘trifurcated’ Hydrogen bonds. In particular, Hydrogen bonds are characterised in terms of differential electron densities distributions and profiles, and of the shifts of the centres of Maximally localised Wannier Functions. The information from the latter quantities can be conveyed into simple geometric bonding parameters that are helpful in characterising the interatomic bonds. The effect of including dispersion corrections for describing BS Hydrogen bonds is also investigated. Our detailed comparison of the properties of systems with BS Hydrogen bonds to those of others, where more conventional red-shifting Hydrogen bonds are formed, supports the view that there is no fundamental difference between the two kinds of bonds.

Exploring The Experience Of Using Simulation-Games In Project Management Teaching: A Phenomenographic Approach

This research describes how lecturers conceptualize the experience of using simulation-games in the teaching of management, especially project management. The research uses a phenomenographic approach, seeking to explore and categorize teachers’ perception variation. The research was carried out with twelve lecturers from three different universities in the United Kingdom. The data was collected using interviews. The data showed that the variation in teachers’ description of their relationship with simulation-games in teaching management could be synthesized in a set of four different categories, ranging from simulation-games as “resource to improve the acquisition of content” to simulation-games as “a means to bear resemblance to reality”. The main conclusion is that there are two orientations in teachers’ approach to simulation-games: on the one hand, there are those who are interested in delivering some kind of learning goals through it. I called this teachers’ orientation instrumental . On the other hand, there are those for whom simulation-games promote a special kind of bond in students’ relationship which, in turn, help them achieve their learning goals. I called this teachers’ orientation engagement .

Ties that Bind: Dynamics of Group Radicalisation in Italy’s Jihadists Headed for Syria and Iraq

In recent years, thousands of radical citizens and residents from Europe have joined the so-called ‘Islamic State’ (IS) in Syria and Iraq. Unlike other European countries, Italy has traditionally been characterised by the prevalence of individual pathways of radicalisation over group mechanisms. Nevertheless, recent cases show interesting indications of the increasing role of small groups based on pre-existing personal relationships (family and friendship ties). This kind of bond can be particularly salient for IS, a jihadist “proto-state”, which needs not only ‘foreign fighters’ but also new ‘citizens’ of different sexes and ages, including entire families.

Japanese Pop Culture, Identification, and Socialization: The Case of an Italian Web-Community

Japanese pop culture has influenced Italy over the last thirty years. In the ‘70s anime started to fill the airtime of emerging private TV channels, marking the childhood of those Italians who grew up in those years and until the early ‘90s, when manga finally appeared in the Italian market. Globalization and the Internet have made other aspects of Japanese pop culture available to Italians and the rest of the world alike. It has resulted in a very active Italian fandom spanning different generations, and in a strong fascination with Japan. This paper aims to provide insights into the way Italian fans perceive Japanese pop culture and Japan; on the kind of bonds with Japan they develop, and how they socialize. It does so by considering the biggest Italian web-community, AnimeClick.it, as a microcosm of the Italian fandom’s interactions and emotions. Privileging a qualitative method, it focuses on the people who give life to the website. Their images of Japanese pop culture reveal the recognition of a specific cultural odour perceived as pleasant, which translates into an interest in Japan. Those fans associate Japan with images of fantasy and charming mystery that nevertheless co-exist with perceptions of extreme difference, echoing the notion of Japanese uniqueness, so that Orientalist processes are re-enacted. There are intergenerational differences in the way fans have developed an emotional bond, and look at Japanese pop culture. However, these are mediated and transcended through their socialization and collaboration in the web-community, opening up new perspectives for the future evolution of Japanese pop culture’s influence in Italy.

Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method.

By optimization of so-called correlation weights of attributes of simplified molecular input-line entry system (SMILES) quantitative structure - activity relationships (QSAR) for toxicity towards Pimephales promelas are established. A new SMILES attribute has been utilized in this work. This attribute is a molecular descriptor, which reflects (i) presence of different kinds of bonds (double, triple, and stereo chemical bonds); (ii) presence of nitrogen, oxygen, sulphur, and phosphorus atoms; and (iii) presence of fluorine, chlorine, bromine, and iodine atoms. The statistical characteristics of the best model are the following: n=226, r2=0.7630, RMSE=0.654 (training set); n=114, r2=0.7024, RMSE=0.766 (calibration set); n=226, r2=0.6292, RMSE=0.870 (validation set). A new criterion to select a preferable split into the training and validation sets are suggested and discussed.

Is There a Quadruple Bond in C2?

The chemical structure of the ground state of C2 has been the subject of intense debate after the suggestion that the molecule could exhibit a "fourth" covalent bond. In this paper, we investigate this problem explicitly avoiding all the points of conflict from the previous papers to show that there is no quadruple bond in C2. The generalized product function energy partitioning (GPF-EP) method has been applied to calculate the interference energy (IE) that accounts for the formation of covalent bonds for each bond of the molecule. The IE analysis shows that for the standard σ and π bonds interference exhibits the expected behavior, while for the "fourth" bond interference is a destabilizing factor. To make sure this could not be attributed to a new kind of bond, we performed an equivalent analysis for the (3)Σ(-) excited state of C3 molecule in which similar "bonding" occurs between the two ending carbon atoms. We also show that the difference in force constants of C2 and acetylene can be rationalized in terms of the amount of charge density in the internuclear region by looking at the changes in the overlaps between orbitals along the bond axis.

Dynamic properties of SOD1 mutants can predict survival time of patients carrying familial amyotrophic lateral sclerosis

One of the reasons for the death of motor neurons of the brain and spinal cord in patients with amyotrophic lateral sclerosis is known to be formation of subcellular protein aggregates that are caused by mutations in the SOD1 gene. Patient survival time was earlier shown to have limiting correlation with thermostability change of SOD1 mutant forms of patients’ carriers. We hypothesized that aggregation of mutant SOD1 may occur not only due to the protein destabilization, but through formation of novel interatomic bonds which stabilize “pathogenic” conformations of the mutant as well. To estimate these effects in the present paper, we performed statistical analysis of occupancy of intramolecular hydrogen bonds, hydrogen bonds between the protein and water molecules, and water bridges with use of molecular dynamics simulation for 38 mutant SOD1 forms. Multiple regression model based on these kinds of bonds demonstrated correlation with patient survival time significantly better (R = .9, p-value < 10−11) than the thermostability of SOD1 mutants only. It was shown that the occupancy of intramolecular hydrogen bonds between amino acid residues is a key determinant (R = .89, p-value < 10−10) in predicting patients’ survival time.

Psychological aspects of sibling relational conflict vs. mental wellbeing levels in women’s perceptions

Abstract My research aim was to analyse sibling relational conflicts perceived by adult sisters and selected conflict determinants. The study also considered the discriminating significance of the sibling relational conflict intensity for experiencing mental wellbeing. The study included 240 adult women, coming from the Łódź district (M=41.94 SD=15.71). The following research instruments were applied: Adult Sibling Relationship Questionnaire (ASRQ) by C. Stocker et al. (1997) in its – adapted form by K. Walęcka-Matyja (2014), and Mental Health Continuum-Short Form by C.L.M. Keyes (2008) as adapted by D. Karaś et al. (2014). The research results allowed us to conclude about ambivalent kinds of bonds between siblings in adulthood, clearly indicating variation in the relational conflicts depending on the examined sisters’ ages. However, the study did not confirm the significance of gender constellation for experiencing general wellbeing by the examined women. It did verify the hypothesis that there is a significant role for age-level psychological well-being.

Profiles of Commitment and Entrenchment: A Multimethod Study of Characteristics and Dynamics

This study emphasizes two emerging themes in the commitment literature: profiles that combine different kinds of bonds with the organization and their development dynamics. We started from the one-...

Gadamer on Friendship and Solidarity: The Increase in Being in Communal Human Life

This article discusses Gadamer’s conception of friendship as a part of his draft of a conception of practical philosophy. His starting point is Greek philosophy, specifically Plato’s and Aristotle’s views on friendship. He adds significant nuances to the understanding of friendship that were first laid down in his doctrine of philosophical hermeneutics. It allows him to place the notion of friendship in the context of modern philosophical debate and social criticism, and thus to make an original contribution to the discussion. Gadamer understands friendship as a necessarily reciprocal struc-ture. He emphasizes the fact that only reciprocity or a kind of relation to someone other than “me” can serve as a suffi-cient basis for the explanation of the possibility of a community, as opposed to neo-Kantian and a phenomenological adherence to self-consciousness. The notion of friendship is closely connected to the notion of solidarity. The first one is considered as a more universal and thus grounding type of interpersonal communication, whereas natural solidarity is a specific kind of bond that can grow into the true friendship. Furthermore, friendship is seen as an accession of being (Zuwachs an Sein) from a teleological point of view, i.e., the true friendship is a contribution to and the realization of life. The outcome of this practice cannot be differentiated from its process.

Continuing bonds from a discourse analytic perspective

Abstract The aim of the article is to contribute to the existing literature on continuing bonds with a deceased relative by exploration of discursive dimensions of the bonds through which the survivors construct their relationship with the person who died. The data come from five interviews with family members who survived the suicidal death of their relative. We argue that a focus upon the form and content of the survivors’ stories offers a complicated and heterogeneous picture of ‘bonding actions’. And so, assuming a constructionist view of discourse, we show two kinds of bonds. First, it is a bond related to social expectations of bereaved families. Second, it is a personal bond, part of which is a bond with a reverse direction, established and maintained by the deceased person.

The study of the electronical properties of BiTiO3 crystal by substitution of Na atom

We studied the electronic properties of Bi0.5Na0.5TiO3 (BNT), BiTiO3 compounds in the framework of density functional theory (DFT), using the full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) for correlation potential. The result shows that there is a remarkable difference between energy gap of BiTiO3 compound by BNT compound. Energy gap of BiTiO3 and BNT is about 1.9 and 2.6eV, respectively, which is comparable with experimental results. The space group for our supercell was chosen to be P4bm for tetragonal phase. We have calculated the electron charge density in real space and found the kind of chemical bonds between the different atoms in these two compounds. The result show that kind of bonds are comparable with direct calculation method of chemical bonds. The calculated density states and crystal structure show that there is a stronger hybridization between orbitals of O and Ti in energy of near Fermi energy.

Obligacje w walucie obcej. Struktura i funkcjonowanie instrumentu

Artykuł nie zawiera abstraktu w języku polskim.

Strange Intimacies: On Neoliberalism and Risky Sex Between Men

Approaching risky sex between men through pathologizing models produces inadequate understandings of these practices. Instead, this paper analyzes unsafe sex between men through a dual approach— affective and political— asking 1) What kinds of bonds and bodily (in)capacities are forged by these practices, and 2) Decades into the HIV/AIDS pandemic, how can the forms of agency and moral reasoning they deploy be understood within the neoliberal present? The paper argues that unsafe sex is a form of negotiating and dwelling with precarity according to market-based models of risk management and distribution.

Using Information Entropy to Measure Bond Risk: An Empirical Investigation

In the security market, there are some bonds with the same structure and properties, namely the same duration and credit level, but their prices are in distinct difierence. In this paper, we flrstly explore information entropy to measure the risk of such kind of bonds, and discuss the difierence of the four kinds of methods, namely entropy, convexity, variance and VaR, then make empirical comparisons among them by using the bond data from Shanghai Stock Exchange (SSE) and Shenzhen Stock Exchange (SZSE) in China. The results show that the information entropy method can be a better risk measurement of such bonds than other methods, and the bond risk in SSE is lower than that in SZSE in China.

Lei, amizade e participação política em Aristóteles após o Biological turn, reflexões preliminares sobre um novo paradigma hermenêutico

This article has four goals. The first is to show that two contemporary debates of great importance for Aristotle’s political philosophy – the debate about the kind of bond that connects or should connect the individuals of a given political community and the debate about the value of political participation in what concerns the achievement of happiness – should be understood together with the hermeneutical movement we now call the biological turn. As we shall see, the way we answer these two questions influences a third questions: the question about the importance and the function of law in the political community as it is thought of by Aristotle. The second goal is to present a summary of the main arguments presented so far in these debates together with an evaluation of their strengths and weaknesses. The third is to highlight a point of considerable importance for both debates that has gone unnoticed by the commentators. Since it would be impossible to reach any sort of definitive answer the questions raised in these debates in the short space that we have, the last goal of this article is to indicate a possible path for future investigations.

B213 空気圧システムモデル化のためのボンドグラフ法に関する一提案(OS3 フルードパワーの基礎と応用2)

Since a pneumatic system has fluid-flow and thermal fields. Therefore, in modeling a pneumatic system by bond-graph, two kinds of bonds, multi-port C element and multi-port R one have been used, which are not necessary in modeling of a hydraulic system in general. And, the resulting bond-graph model becomes complicated. In this study, a bond-graph method for modelling a pneumatic system is proposed. In modeling of fluid flow and thermal field in a pneumatic system, pseudo bond-graph is employed. And, only 1-port C and 1-port R elements are used for modeling of this system. To confirm the usefulness of the proposed method, simulations and experiments for a pneumatic system used an air gripper as an actuator.

Crystal Prediction using the Point Groups: an Application of Group Theory

As a blueprint for designing a crystal, a crystal net should be a geometric object. So a crystal design regime might be based on an algorithm that generates crystal nets using geometry. The "Crystal Turtlebug" is such a program, generating crystal nets as graphs embedded in 3-space. McColm et al (2011) described a "Maple" version; it generated crystal nets of one or two kinds of vertices and one or two kinds of edges. A new "Python" version can generate crystal nets of any number of kinds of vertices and edges. The algorithm employs matrix representations of point groups. The "core" of the program takes a fragment of the prospective crystal (e.g. for a crystal of 3 kinds of atoms and 2 kinds of bonds, a "transversal" of 3 vertices and 2 edges). The core assigns point groups to the vertices and isometries to the edges. The core then repeatedly applies groups to isometries and vice versa to generate a unit cell. The computational problem is finding a transversal that produces a chemically plausible crystal net, as most crystal nets found are implausible. We follow a breadth-first search and enumerate some transversals, screen them, generate crystal nets from the screened transversals, and screen the results. This process can entail generating millions of transversals to obtain a handful of crystal nets for users to view manually. Although such a geometric approach is somewhat different from the more popular directions of contemporary research in crystal prediction, there is precedent in the work of A. F. Wells, A. Le Bail, C. Wilmer et al, and in particular M. Treacy et al (2004). In principle, the Crystal Turtlebug will generate every crystal net up to topological equivalence. In practice, there is an exponential explosion in the number of transversals, so the time spent enumerating crystal nets within fixed parameters explodes exponentially with the number of kinds of atoms and bonds (McColm (2012)).

Phase transition of Nowotny–Juza NaZnX (X = P, As and Sb) compounds at high pressure: Theoretical investigation of structural, electronic and vibrational properties

A theoretical study of structural, electronic, elastic and phonon properties of NaZnX (X=P, As and Sb) compounds is presented by performing ab initio calculations based on density-functional theory using the full-potential linear augmented plane wave (FP-LAPW) and pseudopotential plane wave method. The generalized-gradient approximation (GGA) and the local density approximation (LDA) are chosen for the exchange–correlation energy. The Engel-Vosko (EVGGA) formalism is applied for electronic properties. The calculated structural parameters, such as the lattice constant, bulk modulus, second-order elastic constants, the electronic band structures and the related total density of states and charge density are presented. The high-pressure α or β phase of all compounds is investigated and phase transition pressure from tetragonal to high-pressure phase is determined. We have found that the Nowotny–Juza compounds NaZnP and NaZnAs are direct gap semiconductor at ambient pressure. Our calculations predict that NaZnSb is a metal in all phases. The bonding character and the phase stability of NaZnX (X=P, As and Sb) compounds are discussed. The nature and the size of the band gap of NaZnX (X=P, As and Sb) compounds are associated with the bonding character of two kinds of bonds, namely, Na–X and Zn–X bonds. The elastic constants were derived from the stress–strain relation. Phonon-dispersion curves were obtained using the first principles linear-response approach of the density functional perturbation theory. The influence of the pressure and X atomic number on the electronic structure, structural properties and phonon properties are investigated.

Why and How the Zigzag Edge of Suspended Graphene Sheet where Deformed

The edge of graphene plays an important role in electronic and spintronic properties of graphene. As we know in many article zigzag edge used as stable edge but this edge cannot be true edge. When the graphene sheet is cut, bonds are broken along this line and electrons that participate in bond be free, so there is electron density gradient along the edge. Because of this the carbon atoms along the edge is moved till the stable structure be established. For achieving to this specific structure, density functional theory was used via Gaussian package. The result shows hexagons on the edge are going to deform to pentagon and heptagon by change the kind of bond in this chain. In the other zigzag chain behind the edge we have movement of electron density from one carbon atom to another carbon atom by help of carbon atom that placed between them. So we suggested new edge that can be replacement by zigzag edge in calculation with more less structure energy that identify in experiment method too.