132,260 research outputs found
Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations
No full text@Unicam(opens in a new window)|@Unicam(opens in a new window)|Order document via Nilde(opens in a new window)|View at Publisher|
Export
| Download | Add to List | More...
Inorganica Chimica Acta
Volume 362, Issue 12, 15 September 2009, Pages 4358-4364
Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations (Article)
Casarin, M.acd , Forrer, D.ad, Garau, F.a, Pandolfo, L.ad, Pettinari, C.b, Vittadini, A.cd
a Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo 1, 35131 Padova, Italy
b Dipartimento di Scienze Chimiche, Camerino, Italy
c Istituto di Scienze Molecolari, CNR, Padova, Italy
View additional affiliations
View references (62)
Abstract
Density functional theory has been used to study the electronic structure of [M(tp)] and [M(tpm)]+ conformers (M = Cu, Ag; tp = tris(pyrazol-1-yl)borate anion, tpm = tris(pyrazol-1-yl)methane) and the energetics of their interconversions. Results for the free tp ligand are similar to those of tpm [M. Casarin, D. Forrer, F. Garau, L. Pandolfo, C. Pettinari, A. Vittadini, J. Phys. Chem. A 112 (2008) 6723], indicating an intrinsic instability of the tripodal conformation (κ3-like). This points out that, though frequently observed, the κ3-coordinative mode is unlikely to be directly achieved through the interaction of M(I) with the κ3-like tp/tpm conformer. Analogously to the [M(tpm)]+ molecular ions, the energy barrier for the κ2-[M(tp)] → κ3-[M(tp)] conversion is computed to be negligible. Though κn-[M(tp)] and κn-[M(tpm)]+ (n = 1, 2, 3) have similar metal-ligand covalent interactions, the negative charge associated to the tp ligand makes the M-tp bonding stronger
Tris(pyrazol-1-yl)borate and Tris(pyrazol-1-yl)methane: A DFT Study of Their Different Binding Capability Toward Ag(I) and Cu(I) Cations
No full textDensity functional theory has been used to study the electronic structure of [M(tp)] and [M(tpm)]+ conformers (M = Cu, Ag; tp = tris(pyrazol-1-yl)borate anion, tpm = tris(pyrazol-1-yl)methane) and the energetics of their interconversions. Results for the free tp ligand are similar to those of tpm [M. Casarin, D. Forrer, F. Garau, L. Pandolfo, C. Pettinari, A. Vittadini, J. Phys. Chem. A 112 (2008) 6723], indicating an intrinsic instability of the tripodal conformation (k3-like). This points out that, though frequently observed, the k3-coordinative mode is unlikely to be directly achieved through the interaction of M(I) with the k3-like tp/tpm conformer. Analogously to the [M(tpm)]+ molecular ions, the energy barrier for the k2-[M(tp)] → k3-[M(tp)] conversion is computed to be negligible. Though kn-[M(tp)] and kn-[M(tpm)]+ (n = 1, 2, 3) have similar metal–ligand covalent interactions, the negative charge associated to the tp ligand makes the M-tp bonding stronger
Economic And Environmental Impact Of The Tourism Carrying Capacity: A Local-Based Approach
No full textThe design and the evaluation of sustainable tourism policies require involving all the actors in the decision-making process. One of the critical aspects at the regional level is the absence of a clear definition of instruments and methodologies able to involve all the actors and to meet different policy targets. The aim of this study is to assess the economic and environmental impact of the tourism carrying capacity by proposing a framework able to deal with multiple variables. To this end, a social accounting matrix is built for a local area composed by four municipalities within the Sardinia region (Italy), and then it is used as a reference frame to implement the extended multisectoral model. Such an approach will provide results, on visitors flow recorded in the Asinara National Park, in terms of value added and CO2 emissions changes. © The Author(s) 2021
The responses of people to virtual humans in an immersive virtual environment
No full textThis paper presents an experiment investigating the impact of behavior and responsiveness
on social responses to virtual humans in an immersive virtual environment
(IVE). A number of responses are investigated, including presence, copresence, and
two physiological responses—heart rate and electrodermal activity (EDA). Our
findings suggest that increasing agents’ responsiveness even on a simple level can
have a significant impact on certain aspects of people’s social responses to humanoid
agents.
Despite being aware that the agents were computer-generated, participants with
higher levels of social anxiety were significantly more likely to avoid “disturbing”
them. This suggests that on some level people can respond to virtual humans as
social actors even in the absence of complex interaction.
Responses appear to be shaped both by the agents’ behaviors and by people’s expectations
of the technology. Participants experienced a significantly higher sense of
personal contact when the agents were visually responsive to them, as opposed to
static or simply moving. However, this effect diminished with experienced computer
users. Our preliminary analysis of objective heart-rate data reveals an identical pattern
of responses
The Impact of Regional R&D Subsidy in a Computable General Equilibrium Model
No full textThis article presents a computable general equilibrium model for the region of
Sardinia (Italy) with the purpose of investigating the macroeconomic impact of
research and development (R&D) policies. The model incorporates induced technical
change obtained through knowledge accumulation and external knowledge
spillovers. It turns out that the cost of R&D policies may change according to wage
setting in the region. Indeed, the likely size of the optimal subsidy that is required to
reach a given target growth is lower when wages are bargained locally compared to
the case where wages are bargained nationally. Furthermore, the capacity of such a
policy to generate knowledge spillovers from international and interregional trade is
quite modest. Indeed, the capacity of the regional system to internalize innovations
embedded in imported goods is partially offset by an increase in internal efficiency
that lowers the spillover intensity through a reduction in the share of imports
Impact analysis of regional knowledge subsidy: a CGE approach
No full textIn this paper we present a computable general equilibrium model for the region
of Sardinia for the purpose of evaluating the capacity of R&D policies to affect the
long run rate of growth. The model incorporates induced technical change and allow
for external knowledge spillovers. We find that the cost of R&D policies may
change according to the wage setting prevailing into the region. Furthermore, the
capacity of such a policy to generate knowledge spillovers from the international and
interregional trade are quite modest. Indeed, the capacity of the regional system to
internalize the technological level embody in the imported good is partially offset by
an increase in internal efficiency lowering the share of import but increasing
competitiveness
Regional Cooperation and Multilevel Governance: a Matrix for Evaluating a Smart Development
No full textTerritorial cooperation and the rethinking of multilevel governance have become highly topical in Europe (Murphy 2008; Faludi, 2010; 2012; Eversa, et al., 2013). In fact, local governments have been forced to adopt new strategies to increase their territorial competitiveness both as a result of austerity policies implemented following the financial crisis of 2008 and the growing demand for quality by the community itself. However, interest in territorial cooperation has led to inevitable effects on local and regional governance and, with it, the political decision-making entity, causing it to think strategically and dynamically about urban planning codes, which, in turn, do not consider the complexity of interacting factors on the structure of cities and their gravitation areas. Starting from these assumptions, the aim of this paper is to (i) introduce the concept of territorial cooperation and multilevel governance, focusing then on its excursus evolution, (ii) analyze the relationship between polycentric regional development, regional cohesion and political entity; (iii) create a set of indicators to measure regional cooperation. Furthermore, the study is applied to an Italian context which provides the initial input for a discussion on smart regional cooperation
IDENTIFICATION OF RICE FIELDS IN THE LOMBARDY REGION OF ITALY BASED ON TIME SERIES OF SENTINEL-1 DATA
No full textProbably a consequence of the unbalance between rice production in Asia and in Europe, satellite-based rice identification in Asia is widely discussed in scientific literature whereas SAR-based mapping of European rice paddy field has received less attention so far. In this paper, we propose a simple methodology for identifying European rice paddy fields from time series of SAR data. Standard practices for management of water in conventional European rice paddy fields translates into a distinctive pattern of low backscatter values between April and May, typically preceded and followed by higher backscatter values due to ploughing and emergence. Our proposed method leverages such pattern to discriminate rice against other crops and in a test involving the entire Italian rice-producing region of Lombardy has achieved very good Overall Accuracy (OA) scores. This paper reports the method, our test results and draws some preliminary conclusions
MeSH term explosion and author rank improve expert recommendations
No full textInformation overload is an often-cited phenomenon that reduces the productivity, efficiency and efficacy of scientists. One challenge for scientists is to find appropriate collaborators in their research. The literature describes various solutions to the problem of expertise location, but most current approaches do not appear to be very suitable for expert recommendations in biomedical research. In this study, we present the development and initial evaluation of a vector space model-based algorithm to calculate researcher similarity using four inputs: 1) MeSH terms of publications; 2) MeSH terms and author rank; 3) exploded MeSH terms; and 4) exploded MeSH terms and author rank. We developed and evaluated the algorithm using a data set of 17,525 authors and their 22,542 papers. On average, our algorithms correctly predicted 2.5 of the top 5/10 coauthors of individual scientists. Exploded MeSH and author rank outperformed all other algorithms in accuracy, followed closely by MeSH and author rank. Our results show that the accuracy of MeSH term-based matching can be enhanced with other metadata such as author rank
- …
