Search results for "Configuration"
showing 10 items of 601 documents
Fusaristatins D–F and (7S,8R)-(−)-chlamydospordiol from Fusarium sp. BZCB-CA, an endophyte of Bothriospermum chinense
2021
Abstract Three new lipodepsipeptides, fusaristatins D–F (1–3) and a new α-pyrone derivative, (7S,8R)-(−)-chlamydospordiol (5), together with eight known compounds (4, 6–12) were obtained from solid rice cultures of Fusarium sp. BZCB-CA, an endophyte of the Chinese medicinal plant, Bothriospermum chinense. The planar structures of the new metabolites (1–3, 5) were established by spectroscopic techniques (1D/2D NMR and HRESIMS). Marfey’s method was applied to determine the absolute configuration of 1, while the absolute configuration of 5 was determined by single-crystal X-ray crystallography analysis in addition to Mosher’s method. Crystallographic data of inflatin C (7) are also supplied he…
Paths to the recognition of homo-parental adoptive rights in the EU-27: a QCA analysis
2015
ABSTRACTAlthough the recognition of the adoptive rights of LGBT (lesbian, gay, bisexual, and transgender) couples is a socially salient topic, cross-national variation regarding this issue has been largely underexplored in social science research. With the aid of configurational analysis, this article fills this gap and shows the conditions that explain the recognition of the adoptive rights of homosexual couples in the countries of the EU-27. It is argued that two different paths led to this outcome. All countries where adoptive rights were recognized had higher degrees of secularization and lower levels of social homophobia. In addition, in Northern European countries, the Protestant back…
Autonomic Computing through Reuse of Variability Models at Runtime: The Case of Smart Homes
2009
Our research shows that autonomic behavior can be achieved by leveraging variability models at runtime. In this way, the modeling effort made at design time is not only useful for producing the system but also provides a richer semantic base for autonomic behavior during execution. The use of variability models at runtime brings new opportunities for autonomic capabilities by reutilizing the efforts invested at design time. Our proposed approach has two aspects: reuse of design knowledge to achieve AC and reuse of existing model-management technologies at runtime. We developed the Model-Based Reconfiguration Engine (MoRE) to implement model-management operations. Our research demonstrates t…
Shall we follow? Impact of reputation concern on information security managers’ investment decisions
2020
Information security (infosec) is important for organizations. While budgeting for infosec is a crucial resource allocation decision, infosec managers may choose to follow other fellow experts’ recommendations or baseline practices. The present paper uses reputational herding theory to explain the decision made by infosec managers to use a “let's follow others” strategy in this context. Based on a sample of 106 organizations in Finland, we find that infosec managers’ ability to accurately predict the benefit of infosec investment, as well as their reputations, have significant effects on motivating them to discount their own information. Infosec managers’ discounting of their own informatio…
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models.
2004
Using string-based algorithms excitation energies and analytic first derivatives for excited states have been implemented for general coupled-cluster (CC) models within CC linear-response (LR) theory which is equivalent to the equation-of-motion (EOM) CC approach for these quantities. Transition moments between the ground and excited states are also considered in the framework of linear-response theory. The presented procedures are applicable to both single-reference-type and multireference-type CC wave functions independently of the excitation manifold constituting the cluster operator and the space in which the effective Hamiltonian is diagonalized. The performance of different LR-CC/EOM-…
A CI study of the CuCO and CuCO+ complexes
1987
MO CI calculations are carried out using an optimal space of valence virtual MOs obtained by means of a projection technique, as a linear combination of the AOs which are more occupied in the molecular Fock space. Localization of the occupied MOs and nonvalence virtual MOs is also achieved. The overall procedure is proven to be quite advantageous and well suited to obtain potential energy curves which keep the same physical meaning along the range of distances studied. Using a slightly better than double‐zeta quality basis set, a valence CAS‐CI, and selected CI wave function by the CIPSI algorithm have revealed a possible weak van der Waals interaction for the 2Σ+ state of CuCO, which remai…
Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
1996
Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (CCSD) model are discussed and an implementation of an atomic-integral direct algorithm is presented. Each excitation energy is calculated at a cost comparable to that of the CCSD ground-state energy. Singlet excitation energies are calculated for benzene using up to 432 basis functions. Basis-set effects of the order of 0.2 eV are observed when the basis is increased from augmented polarized valence double-zeta (aug-cc-pVDZ) to augmented polarized valence triple-zeta (aug-cc-pVTZ) quality. The correlation problem is examined by performing calculations in the hierarchy of coupled cluster models…
Excited states of the water molecule: Analysis of the valence and Rydberg character
2008
The excited states of the water molecule have been analyzed by using the extended quantum-chemical multistate CASPT2 method, namely, MS-CASPT2, in conjunction with large one-electron basis sets of atomic natural orbital type. The study includes 13 singlet and triplet excited states, both valence and 3s-, 3p-, and 3d-members of the Rydberg series converging to the lowest ionization potential and the 3s- and 3p-Rydberg members converging to the second low-lying state of the cation, 1 math. The research has been focused on the analysis of the valence or Rydberg character of the low-lying states. The computation of the 1 math state of water at different geometries indicates that it has a predom…
Reconfigurations in sustainability transitions : a systematic and critical review
2021
Two streams of literature have become especially prominent in understanding social change toward sustainability within the past decades: the research on socio-technical transitions and applications of social practice theory. The aim of this article is to contribute to efforts to create dialogue between these two approaches. We do this by focusing on the concept of reconfiguration, which has become a much-used, but poorly defined notion in the discussion on sustainability transitions. To understand what is defined as reconfiguration in systems and practices, and how the understanding of reconfiguration in regimes could benefit from insights about reconfiguration in practices, we conducted a …
Tanzawaic acid derivatives from freshwater sediment-derived fungus Penicillium sp.
2018
Abstract Chemical investigation of a freshwater sediment-derived fungus, Penicillium sp. (S1a1), led to the isolation of three new tanzawaic acid derivatives, including penitanzchroman (1), tanzawaic acids Y (2) and Z (3), along with six known tanzawaic acid analogues (4-9), three known isochromans (10-12) and two known benzoquinones (13 and 14). The structures of the new compounds were established based on high-resolution mass spectrometry, and detailed analysis of one- and two-dimensional NMR spectroscopy. The relative configuration of the new compounds was assigned on the basis of NMR spectroscopic data including ROESY spectra. The absolute configuration was determined based on the speci…