3 resultados para assertive outreach

em Universidad de Alicante


Relevância:

10.00% 10.00%

Publicador:

Resumo:

The Global Experiment, Water: A Chemical Solution, was one of the flagship activities of the International Year of Chemistry (IYC). During the virtual colloquium of the spring 2012 online ConfChem conference, the main results of this year-long experiment were presented and discussed online for a week. Some of the main conclusions of the virtual conversations relate to the benefits of creating online communities of people sharing similar interests, the use of online educational platforms to gather massive amounts of data, and specific questions about the development of this IYC initiative. The activities of the global water experiment (GWE) were designed by a team of experts and the protocols are available online on the GWE Web site. The results were shown in one interactive world map that allowed students to learn about data visualization, validation, and interpretation. The feedback obtained from the participants of the GWE and later by the contributors of the virtual colloquium was very positive. Many participants asked specific and technical questions about the development of this experiment, while others excitedly endorsed the convenience of these large open-access activities to promote chemistry worldwide. The estimate is that over 2 million people took part in the GWE during the IYC. This communication summarizes one of the invited papers to the ConfChem online conference: A Virtual Colloquium to Sustain and Celebrate IYC 2011 Initiatives in Global Chemical Education, held from May 18 to June 29, 2012 and hosted by the ACS DivCHED Committee on Computers in Chemical Education and the IUPAC Committee on Chemistry Education.

Relevância:

10.00% 10.00%

Publicador:

Resumo:

A united atom force field is empirically derived by minimizing the difference between experimental and simulated crystal cells and melting temperatures for eight compounds representative of organic electronic materials used in OLEDs and other devices: biphenyl, carbazole, fluorene, 9,9′-(1,3-phenylene)bis(9H-carbazole)-1,3-bis(N-carbazolyl)benzene (mCP), 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (pCBP), phenazine, phenylcarbazole, and triphenylamine. The force field is verified against dispersion-corrected DFT calculations and shown to also successfully reproduce the crystal structure for two larger compounds employed as hosts in phosphorescent and thermally activated delayed fluorescence OLEDs: N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (NPD), and 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBI). The good performances of the force field coupled to the large computational savings granted by the united atom approximation make it an ideal choice for the simulation of the morphology of emissive layers for OLED materials in crystalline or glassy phases.

Relevância:

10.00% 10.00%

Publicador:

Resumo:

New materials for OLED applications with low singlet–triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet–triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet–triplet transition. Finally, we quantitatively correlate the singlet–triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies.