Results 81 to 90 of about 22,644 (262)

Developing Dementia-Friendly Tourism Destinations: An Exploratory Analysis [PDF]

, 2014
Dementia is emerging as a global issue. Increases in life expectancy create an older population structure with accompanying health needs but also high lifestyle expectations.
Alzheimer’s Society, Anthea Innes, Argyle M., Bryman A., Cassolato C., Clare Cutler, Clift S., Hall C. M., House of Commons Commission and Local Government and Communities, Houston A., Innes A., Innes A., Johnson A., Kazeminia A., Kleiber D., Kuzamanov C., Luengo-Fernandez R., Mapes N., McCabe S., Morrison A., Page S. J., Paillard-Borg S., Prime Ministers Dementia Challenge, Ritchie J. B., Scott D., Smith D. M., Stationery Office, Stephen J. Page, Tedrick T., UNWTO, VisitEngland, Wilkes J., Woods S.   +32 more
core   +1 more source

Modulating Electrochemical CO2 Reduction Pathways via Interfacial Electric Field

Advanced Functional Materials, EarlyView.
Engineering interfacial electric fields in Cu/ITO electrodes enables precise control of CO2 reduction pathways. Charge transfer from Cu to ITO generates positively charged Cu species that steer selectivity from ethylene toward methane. This work demonstrates how interfacial electric‐field modulation can direct reaction intermediates and transform ...
Mahdi Salehi, Zhengyuan Gao, Sai Phani Kumar Vangala, Amirhossein Farzi, Hamed Heidarpour, Morgan McKee, Nikolay Kornienko, Ali Seifitokaldani   +7 more
wiley   +1 more source

Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)

, 2008
We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of ...
Axel Groß, Christian Carbogno, E. Wigner, Jörg Behler, Karsten Reuter   +4 more
core   +1 more source

The linear response kernel of conceptual DFT as a measure of aromaticity

Physical Chemistry Chemical Physics, 2012
We continue a series of papers in which the chemical importance of the linear response kernel χ(r,r') of conceptual DFT is investigated. In previous contributions (J. Chem. Theory Comput. 2010, 6, 3671; J. Phys. Chem. Lett. 2010, 1, 1228; Chem. Phys. Lett.
Sablon, Nick, De Proft, Frank, Solá, Miquel, Geerlings, Paul   +3 more
openaire   +4 more sources

CO2 Reduction on Copper‐Nitrogen‐Doped Carbon Catalysts Tuned by Pulsed Potential Electrolysis: Effect of Pulse Potential

Advanced Functional Materials, EarlyView.
This study demonstrates that pulsed potential electrolysis significantly improves CO2 reduction performance on copper‐nitrogen doped carbon electrodes. The formation of cationic copper sites and metallic clusters as a function of applied intermittent potential leads to notable selectivity changes compared to potentiostatic reduction.
Dorottya Hursán, Janis Timoshenko, Andrea Martini, Hyo Sang Jeon, Eduardo Ortega, Martina Rüscher, Arno Bergmann, Aram Yoon, Uta Hejral, Antonia Herzog, Clara Rettenmaier, Felix T. Haase, Philipp Grosse, Beatriz Roldan Cuenya   +13 more
wiley   +1 more source

Kohn-Sham Exchange Potential for a Metallic Surface

, 2006
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange and correlation.
C. M. Horowitz, C. R. Proetto, J. Dobson, R. G. Parr, S. Rigamonti, T. Kriebich   +5 more
core   +1 more source

Degeneracy and size consistency in electronic density functional theory [PDF]

, 2008
The electronic structure calculations based upon energy density functionals are highly successful and widely used both in solid state physics and quantum chemistry.
Gori-Giorgi, Paola, Savin, Andreas
core   +1 more source

A Conceptual DFT Approach Towards Developing New QSTR Models

, 2007
Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single parameter models with a simple molecular descriptor, the number of atoms in the molecule, provide unbelievable results.
Chattaraj, P. K., Roy, D. R., Giri, S., Mukherjee, S., Subramanian, V., Bultinck, P., Van Damme, S.   +6 more
openaire   +2 more sources

Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity

The Journal of Physical Chemistry B, 2013
A density functional theory study of eight oxicams was carried out in order to determine their global and local reactivities. These types of reactivities were measured by means of global and local reactivity descriptors coming from the conceptual density functional theory.
Martinez-Araya, Jorge Ignacio, Salgado-Moran, Guillermo, Glossman-Mitnik, Daniel   +2 more
openaire   +4 more sources

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source