Search results for " Functional"
showing 10 items of 1811 documents
A Theoretical and Experimental Investigation of the Spectroscopic Properties of a DNA-Intercalator Salphen-Type ZnIIComplex
2014
The photophysical and DNA-binding properties of the cationic zinc(II) complex of 5-triethylammonium methyl salicylidene ortho-phenylenediiminato (ZnL 2 + ) were investi- gated by a combination of experimental and theoretical methods. DFT calculations were performed on both the ground and the first excited states of ZnL 2 + and on its possi- ble mono- and dioxidation products, both in vacuo and in selected solvents mimicked by the polarizable continuum model. Comparison of the calculated absorption and fluores- cence transitions with the corresponding experimental data led to the conclusion that visible light induces a two-elec- tron photooxidation process located on the phenylenediimi- nato…
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
2020
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind,…
Spin caloric transport from density-functional theory
2019
Spin caloric transport refers to the coupling of heat with spin transport. Its applications primarily concern the generation of spin currents and control of magnetisation by temperature gradients for information technology, known by the synonym spin caloritronics. Within the framework of ab initio theory, new tools are being developed to provide an additional understanding of these phenomena in realistic materials, accounting for the complexity of the electronic structure without adjustable parameters. Here, we review this progress, summarising the principles of the density-functional-based approaches in the field and presenting a number of application highlights. Our discussion includes th…
A case formulation model for the assessment of psychological problems among deafblind persons
2012
In order to describe and understand possible problems associated with deafblindness we applied a functional analysis case formulation strategy and Functional Analytic Clinical Case Diagrams (FACCD). We collected clinical assessment data from deafblind persons who were experiencing multiple psychological problems as reported by their healthcare professionals. The data were collected after the healthcare professionals were trained in functional analyses and in applying FACCD. The 21 deafblind persons assessed by healthcare professionals were reported to have 3–11 psychological problems. Two case examples are given to illustrate the complexity of a deafblind person's life situation and the fun…
Functional linear models for the analysis of similarity of waveforms
2018
In seismology methods based on waveform similarity analysis are adopted to identify sequences of events characterized by similar fault mechanism and prop- agation pattern. Seismic waves can be considered as spatially interdependent three dimensional curves depending on time and the waveform similarity analysis can be configured as a functional clustering approach, on the basis of which the member- ship is assessed by the shape of the temporal patterns. For providing qualitative ex- traction of the most important information from the recorded signals we propose an integration of the metadata, related to the waves, as explicative variables of a func- tional linear models. The temporal pattern…
Performance-related fear experiences, coping and perceived functional impact on highly skilled athletes
2013
ABSTRACT Melina Puolamäki, 2013. Performance-related fear experiences, coping and perceived functional impact on highly skilled athletes. Master’s Thesis in Sport and Exercise Psychology. Department of Sport Science, University of Jyväskylä. 68p. Three types of experiences are distinguished in sport: emotional states (state-like), emotion patterns (trait-like), and meta-experiences or attitudes towards one’s experiences (Hanin, 2004). Most emotion research has traditionally focused on the study of anxiety and its impact on athletic performance. Although unpleasant emotions have been assumed harmful for performance, previous research on anxiety (Hanin, 2000) and anger (Ruiz & Hanin, 2011) ha…
Effect of 12-month supervised, home-based physical exercise on functioning among persons with signs of frailty : Randomized Controlled Trial
2021
Objectives To investigate the effects of a 12-month home-based exercise program on functioning and falls among persons with signs of frailty. Design A randomized controlled trial with a 1:1 allocation Setting Home-based Participants Home-dwelling persons aged ≥65 years meeting at least one frailty phenotype criteria (n=300). Intervention 12-month, individually tailored, progressive and physiotherapist-supervised, physical exercise twice a week (n=150) vs. usual care (n=149). Main outcome Measures Functional Independence Measure (FIM), Short Physical Performance Battery (SPPB), handgrip strength, instrumental activities of daily living (IADL), and self-reported falls and physical activity (o…
Copper-hydride nanoclusters with enhanced stability by N-heterocyclic carbenes
2021
AbstractCopper-hydrides have been intensively studied for a long time due to their utilization in a variety of technologically important chemical transformations. Nevertheless, poor stability of the species severely hinders its isolation, storage and operation, which is worse for nano-sized ones. We report here an unprecedented strategy to access to ultrastable copper-hydride nanoclusters (NCs), namely, using bidentate N-heterocyclic carbenes as stabilizing ligands in addition to thiolates. In this work, a simple synthetic protocol was developed to synthesize the first large copper-hydride nanoclusters (NCs) stabilized by N-heterocyclic carbenes (NHCs). The NC, with the formula of Cu31(RS)2…
Thiol-Stabilized Atomically Precise, Superatomic Silver Nanoparticles for Catalyzing Cycloisomerization of Alkynyl Amines
2018
Abstract Both the electronic and surface structures of metal nanomaterials play critical roles in determining their chemical properties. However, the non-molecular nature of conventional nanoparticles makes it extremely challenging to understand the molecular mechanism behind many of their unique electronic and surface properties. In this work, we report the synthesis, molecular and electronic structures of an atomically precise nanoparticle, [Ag206L72]q (L = thiolate, halide; q = charge). With a four-shell Ag7@Ag32@Ag77@Ag90 Ino-decahedral structure having a nearly perfect D5h symmetry, the metal core of the nanoparticle is co-stabilized by 68 thiolate and 4 halide ligands. Both electroche…
Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
2021
Electrochemical interfaces and reactions play a decisive role in e.g. clean energy conversion but understanding their complex chemistry remains an outstanding challenge. Constant potential or grand canonical ensemble (GCE) simulations are indispensable for unraveling the properties of electrochemical processes as a function of the electrode potential. Currently, constant electrode potential calculations at the density functional theory (DFT) level are carried out by fixing the Fermi level of the simulation cell. However, the Fermi level from DFT calculations does does not always reflect the experimentally controlled electrode potential or describe the thermodynamic independent variable in G…