American political affiliation, 2003–43: a cohort component projection

The recent rise and stability in American party identification has focused interest on the long-term dynamics of party bases. Liberal commentators cite immigration and youth as forces which will produce a natural Democratic advantage in the future while conservative writers highlight the importance of high Republican fertility in securing Republican growth. These concerns foreground the neglect of demography within political science. This paper addresses this omission by conducting the first ever cohort component projection of American partisan populations to 2043 based on survey and census data. A number of scenarios are modeled, but, on current trends, we predict that American partisanship will shift much less than the nation’s ethnic composition because the parties’ age structures are similar. Still, our projections find that the Democrats gain two to three percentage points from the Republicans by 2043, mainly through immigration, though Republican fertility may redress the balance in the very long term

Antecedents and outcomes of consumer environmentally friendly attitudes and behaviour

With the intensification of problems relating to the environment, a growing number of consumers are becoming more ecologically conscious in their preferences and purchases of goods. This paper presents the results of a study conducted among 500 Cypriot consumers, focusing on the factors that shape consumer environmental attitudes and behaviour, as well as on the resulting outcomes. The findings confirmed that both the inward and outward environmental attitudes of a consumer are positively influenced by his/her degree of collectivism, long-term orientation, political involvement, deontology, and law obedience, but have no connection with liberalism. The adoption of an inward environmental attitude was also found to be conducive to green purchasing behaviour that ultimately leads to high product satisfaction. On the other hand, an outward environmental attitude facilitates the adoption of a general environmental behaviour, which is responsible for greater satisfaction with life. The findings of the study have important implications for shaping effective company offerings to consumers in target markets, as well as formulating appropriate policies at the governmental level to enhance environmental sensitivity among citizens

A Multi-Agent Simulation of Retail Management Practices

We apply Agent-Based Modeling and Simulation (ABMS) to investigate a set of problems in a retail context. Specifically, we are working to understand the relationship between human resource management practices and retail productivity. Despite the fact we are working within a relatively novel and complex domain, it is clear that intelligent agents do offer potential for developing organizational capabilities in the future. Our multi-disciplinary research team has worked with a UK department store to collect data and capture perceptions about operations from actors within departments. Based on this case study work, we have built a simulator that we present in this paper. We then use the simulator to gather empirical evidence regarding two specific management practices: empowerment and employee development

Explaining immigrant citizenship status. First and second generation immigrants in fifteen European states

Citizenship acquisition is often seen as a crucial step in the process of integrating immigrants in host societies. This paper analyzes the question why some immigrants are more likely to have acquired destination country citizenship across European states than others and tests legal-formal, socioeconomic, cultural and micro-level explanations. We use a pooled dataset of first and second generation immigrants resident in 15 European states and apply a logistic multilevel analysis to measure country of origin effects, destination country effects, as well as the effects of individual level characteristics. Our analysis shows that second generation and first generation immigrants who arrived more than 20 years ago, immigrants with one parent born in the destination country, retired workers and persons speaking the host country language at home, are more likely to become a citizen of their country of residence. Second generation Muslim immigrants are less likely to have host country citizenship than comparable non-Muslim immigrants of the second generation. Immigrants from former colonies or from poor or political instable countries are more likely to become a citizen of their country of residence. Immigrants are also more likely to have acquired citizenship in destination countries with a low net migration rate and with citizenship laws that make citizenship accessible in comparative perspective.immigration; citizenship; european union; destination; origin

Self-Employment of Immigrants: A Cross-National Study of 17 Western Societies

This study examines the role of immigrants’ country of origin, country of destination and combinations thereof (settings or communities) in the likelihood of immigrants being selfemployed. I pooled census data from three classic immigrant countries (Australia, Canada and the United States) and labor-force surveys from 14 countries in the European Union for a cross-national data set. Using multilevel techniques, I find that (1) immigrants from non-Christian countries of origin have higher odds of self-employment, (2) higher levels of unemployment among natives increase the odds of self-employment, and (3) selfemployment is more frequent among immigrant communities that are small, highly educated and have a longer settlement history.

Structures and IR/UV spectra of neutral and ionic phenol-Ar-n cluster isomers (n <= 4): competition between hydrogen bonding and stacking

Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.The structures, binding energies, and vibrational and electronic spectra of various isomers of neutral and ionic phenol–Arnclusters with n ≤ 4, PhOH(+)–Arn, are characterized by quantum chemical calculations. The properties in the neutral and ionic ground electronic states (S0, D0) are determined at the M06-2X/aug-cc-pVTZ level, whereas the S1 excited state of the neutral species is investigated at the CC2/aug-cc-pVDZ level. The Ar complexation shifts calculated for the S1 origin and the adiabatic ionisation potential, ΔS1 and ΔIP, sensitively depend on the Ar positions and thus the sequence of filling the first Ar solvation shell. The calculated shifts confirm empirical additivity rules for ΔS1 established recently from experimental spectra and enable thus a firm assignment of various S1 origins to their respective isomers. A similar additivity model is newly developed for ΔIP using the M06-2X data. The isomer assignment is further confirmed by Franck–Condon simulations of the intermolecular vibrational structure of the S1 ← S0 transitions. In neutral PhOH–Arn, dispersion dominates the attraction and π-bonding is more stable than H-bonding. The solvation sequence of the most stable isomers is derived as (10), (11), (30), and (31) for n ≤ 4, where (km) denotes isomers with k and m Ar ligands binding above and below the aromatic plane, respectively. The π interaction is somewhat stronger in the S1 state due to enhanced dispersion forces. Similarly, the H-bond strength increases in S1 due to the enhanced acidity of the OH proton. In the PhOH+–Arn cations, H-bonds are significantly stronger than π-bonds due to additional induction forces. Consequently, one favourable solvation sequence is derived as (H00), (H10), (H20), and (H30) for n ≤ 4, where (Hkm) denotes isomers with one H-bound ligand and k and m π-bonded Ar ligands above and below the aromatic plane, respectively. Another low-energy solvation motif for n = 2 is denoted (11)H and involves nonlinear bifurcated H-bonding to both equivalent Ar atoms in a C2v structure in which the OH group points toward the midpoint of an Ar2 dimer in a T-shaped fashion. This dimer core can also be further solvated by π-bonded ligands leading to the solvation sequence (H00), (11)H, (21)H, and (22) for n ≤ 4. The implications of the ionisation-induced π → H switch in the preferred interaction motif on the isomerisation and fragmentation processes of PhOH(+)–Arn are discussed in the light of the new structural and energetic cluster parameters

Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase : consequences for the positional specificity of oxygenation

In the present work we have combined homology modeling, protein-ligand dockings, quantum mechanics/molecular mechanics calculations and molecular dynamics simulations to generate human 5-lipoxygenase (5-LOX):arachidonic acid (AA) complexes consistent with the 5-lipoxygenating activity (which implies hydrogen abstraction at the C position). Our results suggest that both the holo and the apo forms of human Stable 5-LOX could accommodate AA in a productive form for 5-lipoxygenation. The former, in a tail-first orientation, with the AA carboxylate end interacting with Lys409, gives the desired structures with C close to the Fe-OH cofactor and suitable barrier heights for H abstraction. Only when using the apo form structure, a head-first orientation with the AA carboxylate close to His600 (a residue recently proposed as essential for AA positioning) is obtained in the docking calculations. However, the calculated barrier heights for this head-first orientation are in principle consistent with 5-LOX specificity, but also with 12/8 regioselectivity. Finally, long MD simulations give support to the recent hypothesis that the Phe177 + Tyr181 pair needs to close the active site access during the chemical reaction, and suggest that in the case of a head-first orientation Phe177 may be the residue interacting with the AA carboxylate

Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms, for example, oxygen and nitrogen, has been intensely studied experimentally and computationally, whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF, MS-CASPT2, RI-ADC(2), OM2/MRCI, DFT, and TDDFT methods to study the mechanistic photochemistry of 2-phenylphenol, for which such an ESIPT has been observed experimentally. According to static electronic structure calculations, irradiation of 2-phenylphenol populates the bright S1 state, which has a rather flat potential in the Franck–Condon region (with a shallow enol minimum at the CASSCF level) and may undergo an essentially barrierless ESIPT to the more stable S1 keto species. There are two S1/S0 conical intersections that mediate relaxation to the ground state, one in the enol region and one in the keto region, with the latter one substantially lower in energy. After S1 → S0 internal conversion, the transient keto species can return back to the S0 enol structure via reverse ground-state hydrogen transfer in a facile tautomerization. This mechanistic scenario is verified by OM2/MRCI-based fewest-switches surface-hopping simulations that provide detailed dynamic information. In these trajectories, ESIPT is complete within 118 fs; the corresponding S1 excited-state lifetime is computed to be 373 fs in vacuum. Most of the trajectories decay to the ground state via the S1/S0 conical intersection in the keto region (67%), and the remaining ones via the enol region (33%). The combination of static electronic structure computations and nonadiabatic dynamics simulations is expected to be generally useful for understanding the mechanistic photophysics and photochemistry of molecules with intramolecular hydrogen bonds