Implementation of a pan-European ecosystem and an interoperable platform for Smart and Healthy Ageing in Europe: An Innovation Action research protocol.

As life expectancy continues to increase in most EU Member States, smart technologies can help enable older people to continue living at home, despite the challenges accompanying the ageing process. The Innovation Action (IA) SHAPES 'Smart and Healthy Ageing through People Engaging in Supportive Systems' funded by the EU under the Horizon 2020 Research and Innovation Programme (grant agreement number 857159) attends to these topics to support active and healthy ageing and the wellbeing of older adults. This protocol article outlines the SHAPES project's objectives and aims, methods, structure, and expected outcomes.

The SHAPES Smart Mirror Approach for Independent Living, Healthy and Active Ageing.

The benefits that technology can provide in terms of health and support for independent living are in many cases not enough to break the barriers that prevent older adults from accepting and embracing technology. This work proposes a hardware and software platform based on a smart mirror, which is equipped with a set of digital solutions whose main focus is to overcome older adults' reluctance to use technology at home and wearable devices on the move. The system has been developed in the context of two use cases: the support of independent living for older individuals with neurodegenerative diseases and the promotion of physical rehabilitation activities at home.

Shaping the Future of Digitally Enabled Health and Care.

People generally need more support as they grow older to maintain healthy and active lifestyles. Older people living with chronic conditions are particularly dependent on healthcare services. Yet, in an increasingly digital society, there is a danger that efforts to drive innovations in eHealth will neglect the needs of those who depend on healthcare the most-our ageing population.

Simulation of 59Co NMR chemical shifts in aqueous solution.

59Co chemical shifts were computed at the GIAO-B3LYP level for [Co(CN)6]3-, [Co(H2O)6]3+, [Co(NH3)6]3+, and [Co(CO)4]- in water. The aqueous solutions were modeled by Car-Parrinello molecular dynamics (CPMD) simulations, or by propagation on a hybrid quantum-mechanical/molecular-mechanical Born-Oppenheimer surface (QM/MM-BOMD). Mean absolute deviations from experiment obtained with these methods are on the order of 400 and 600 ppm, respectively, over a total delta(59Co) range of about 18,000 ppm.

Computational (59)Co NMR Spectroscopy: Beyond Static Molecules.

GIAO-B3LYP computations of (59)Co NMR chemical shifts are reported for CoH(CO)4, Co(CO)4(-), CoCp(C2H4)2, Co(CN)6(3)(-), Co(NH3)3(CN)3, Co(NH3)6(3+), Co(NH3)4(CO3)(+), Co(acac)3, and Co(H2O)6(3+), employing both static calculations for equilibrium geometries as well as methods which include zero-point and classical thermal effects. The zero-point effects were computed by applying a perturbational approach, and the classical thermal effects were evaluated using Car-Parrinello molecular dynamics simulations. Both methods lead to a downfield shift of δ((59)Co) with respect to the equilibrium values, which can be attributed to a large extent to cobalt-ligand bond elongation.

Thermal effects and vibrational corrections to transition metal NMR chemical shifts.

Both zero-point and classical thermal effects on the chemical shift of transition metals have been calculated at appropriate levels of density functional theory for a number of complexes of titanium, vanadium, manganese and iron. The zero-point effects were computed by applying a perturbational approach, whereas classical thermal effects were probed by Car-Parrinello molecular dynamics simulations. The systematic investigation shows that both procedures lead to a deshielding of the magnetic shielding constants evaluated at the GIAO-B3 LYP level, which in general also leads to a downfield shift in the relative chemical shifts, delta.

Modelling inorganic solids and their interfaces: a combined approach of atomistic and electronic structure simulation techniques.

We are seeking to combine the reliability of the structures and energies obtained from quantum mechanical methods with the insights given by larger scale simulations, which are better able to search configurational space. We will discuss our recent work using quantum mechanical methods, based on DFT, which have been applied to the study of a number of solids. Al2O3, CeO2, MnO2 and CaCO3, and compare these with results using atomistic simulation where the forces between atoms are modelled using interatomic potentials.