Search results for "figuration"

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…

2020

Abstract Background and objectives More knowledge is needed of the effectiveness of complex interventions that aim to promote the wellbeing of older people. This study examines the effects of ‘participatory group-based care management’ conducted among community-dwelling older adults living alone in Central and Eastern Finland. The intervention aimed to promote wellbeing and quality of life (QoL) using a needs-based and participatory approach. Methods The study was carried out as a randomized control trial (intervention group n = 185, control group n = 207). In this article, baseline and 6-month follow-up surveys were used. QoL (WHOQOL-Bref instrument), loneliness (Revised UCLA Loneliness Sc…

Mobility Limitation and Changes in Personal Goals Among Older Women.

2016

Objectives. Several theoretical viewpoints suggest that older adults need to modify their personal goals in the face of functional decline. The aim of this study was to investigate longitudinally the association of mobility limitation with changes in personal goals among older women. Method. Eight-year follow-up of 205 women aged 66–78 years at baseline. Results. Health-related goals were the most common at both measurements. Goals related to independent living almost doubled and goals related to exercise and to cultural activities substantially decreased during the follow-up. Higher age decreased the likelihood for engaging in new goals related to cultural activities and disengaging from g…

Evaluating Social Integration and Psychological Outcomes for Older Adults Enrolled at a University Intergenerational Program

2005

Abstract Intergenerational programs are proliferating. The basic assumption of such programs is that pairing older and younger people in various activities and contexts such as educational programs will produce positive developmental benefits for all participants. Educational programs appear to help adults to remain socially active and connected. The University of Valencia (Spain) initiated in 1999–2000 a “University Program for Seniors” for adults age 55 and over, entitled “Nau Gran.”The goal of this paper is to present baseline results on the benefits and impacts for older adults enrolled at the program during 2002. Results from a sample of 212 sophomore and junior older adult participant…

Syntheses of (+)-alismoxide and (+)-4-epi-alismoxide.

2006

The first total syntheses of (+)-alismoxide and (+)-4-epi-alismoxide are reported. Formal chemo-, regio-, and stereoselective addition of water to 10alpha-acetoxy-1alphaH,5betaH-guaia-3,6-diene afforded the target compounds after reduction. The absolute stereochemistry of (+)-alismoxide has been established. The low [alpha](D) +8.6 value indicates that significant amounts of alismoxide result from biosynthetic processes. Furthermore, the structure of the natural guaienediol isolated from Silphium perfoliatum has been corrected to (-)-alismoxide.

Gamow-Teller response in the configuration space of a density-functional-theory–rooted no-core configuration-interaction model

2018

Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics.Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational sy…

Rational normal curves and Hadamard products

2021

AbstractGiven $$r>n$$ r > n general hyperplanes in $$\mathbb P^n,$$ P n , a star configuration of points is the set of all the n-wise intersection of the hyperplanes. We introduce contact star configurations, which are star configurations where all the hyperplanes are osculating to the same rational normal curve. In this paper, we find a relation between this construction and Hadamard products of linear varieties. Moreover, we study the union of contact star configurations on a same conic in $$\mathbb P^2$$ P 2 , we prove that the union of two contact star configurations has a special h-vector and, in some cases, this is a complete intersection.