Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be ...accurate for properties that are sensitive to the asymptote of the exchange-correlation potential, such as the highest occupied molecular orbital energies and Rydberg excitation energies of molecules. To provide a comprehensive comparison, we investigate the performance of the two schemes and others on a very wide range of applications, including asymptote problems, self-interaction-error problems, energy-gap problems, charge-transfer problems and many others. The LC hybrid scheme is shown to consistently outperform the AC model potential scheme. In addition, to be consistent with the molecules collected in the IP131 database Y.-S. Lin, C.-W. Tsai, G.-D. Li and J.-D. Chai, J. Chem. Phys., 2012, 136, 154109, we expand the EA115 and FG115 databases to include, respectively, the vertical electron affinities and fundamental gaps of the additional 16 molecules and develop a new database, AE113 (113 atomization energies), consisting of accurate reference values for the atomization energies of the 113 molecules in IP131. These databases will be useful for assessing the accuracy of density functional methods.
This paper examines the impact of key supplier and buyer integration activities as product co-design and information sharing with supplier and buyers as well as their impact on service innovation ...performance. It contributes to existing studies by asking how such integration activities affect service innovation performance in both direct and indirect ways. Among a sample of 215 logistics service firms in Taiwan by the questionnaires survey were collected, the principle findings indicate that the supply chain integration are positively related to the interfirm cooperation and collaboration. Product co-design and information sharing are also important in interfirm cooperation and collaboration activities with supplier and buyer. More importantly the data show that the interfirm cooperation and collaboration with supplier and buyer have the significant effect on the relationship between supply chain integration and service innovation performance. We hope these results have implications for both education and practice.
Infrared spectra for a series of asymmetric proton‐bound dimers with protonated trimethylamine (TMA‐H+) as the proton donor were recorded and analyzed. The frequency of the N–H+ stretching mode is ...expected to red shift as the proton affinity of proton acceptors increases. The observed band, however, shows a peculiar splitting of approximately 300 cm−1 with the intensity shifting pattern resembling a two‐level system. Theoretical investigation reveals that the observed band splitting and its extraordinarily large gap of around 300 cm−1 is a result of strong coupling between the fundamental of the proton stretching mode and overtone states of the two proton bending modes, that is commonly known as Fermi resonance (FR). We also provide a general theoretical model to link the strong FR coupling to the quasi‐two‐level system. Since the model does not depend on the molecular specification of TMA‐H+, the strong coupling we observed is an intrinsic property associated with proton motions.
Huge Fermi resonance coupling was found in the experimental IR predissociation spectra of proton‐bound dimers based on protonated trimethylamine (TMA‐H+). An ab initio anharmonic vibrational analysis could explain the quasi‐two‐level behavior of the multiple states in the Fermi resonance as the proton affinity of proton acceptors varies.
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•Preferential location of the excess proton in the trimethylamine-methanol clusters.•Collaboration between DFT calculations and IR spectroscopy.•The excess proton prefers the ...protonation to the trimethylamine moiety.
The dependence of the preferential protonated site in (CH3)3N-H+-(CH3OH)n on the cluster size was investigated using theoretical calculations and infrared spectroscopy measurements. While simple estimation from the magnitude of proton affinity suggested that the excess proton prefers the methanol site in n⩾4, density functional theory calculations of the stabilization energy indicated the clear preference as protonation of the trimethylamine site, even for n=9. Infrared spectra of the clusters were observed for n=3–7. Spectral simulations were also performed using the quantum harmonic superposition approximation. The observed (CH3)3N-H+-(CH3OH)n spectra were well interpreted by simulations of the isomers with the protonated trimethylamine ion core. It was shown that both the proton affinity and the mutual solvation energy govern the preferential location of the excess proton in binary component clusters.
Modern mobile apps aim to provide personalized services without appearing intrusive. A common strategy is to let the user initiate the service request (e.g., "click here to receive coupons for your ...favorite products"), a practice known as ?overt personalization." Another strategy is to assuage users' privacy concerns by being transparent about how their data would be collected, utilized and stored. To test these two strategies, we conducted a 2 (Personalization: Overt vs. Covert) x 2 (Transparency: High vs. Low) factorial experiment, with a fifth control condition. Participants (N=302) interacted with GreenByMe, a prototype of an eco-friendly mobile application. Data show that overt personalization affects perceived control. Significant three-way interactions between power usage, perceived overt personalization and perceived information transparency was seen on perceived ease of use, trust in the app, user engagement and behavioral intention to use the app in the future. In addition, results reveal that perceived information transparency also promotes trust, which is negatively linked with privacy concerns and positively correlated with user engagement and product involvement.
This paper provides an account of my current PhD research. It is conducted as an art project that involves both practice and theory. By taking Taiwanese sojourners in London as a case study, the ...research intends to present the emotional and cultural impacts they experience when they are immersed in the actual London soundscape. Following the proposed notion of ‘sonic constellations’, a few examples of audio works are demonstrated to analyse the relationships between sounds and the Taiwanese sojourners. Integrating art practice, soundscape studies, cultural studies and ethnography, the research is developed in an interdisciplinary way. The connected challenges taking place in various stages of the research, such as the pilot interview, will be addressed in this paper.
碩士
國立新竹教育大學
國民教育研究所
92
It has been my belief that everyone comes to the world with his purpose and at least has a unique ability to guide him toward various aspect of life. For my part, dancing is ...the happiest time. However, trying to search for comparable enthusiasm other than dance has been disappointing. There is nowhere to release my emotions. As a result, I turned myself into quiet and isolated character and have accrued much dreary feelings inside. Who I am has been a confusing question. I could not look through myself.
By means of composing the thesis, I tried to put those life experience and feelings in words written down. Slowly I reflect myself to catch memories related to my family and dreams etc. All above were pieces of a puzzle that I tried to complete.
However, it is not always a pleasant moment while setting foot on the journey of self-search. The great anxiety kept me from finding a way out. After leaving everything behind and keeping a safe distance from the whole chaos, everything becomes m
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