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1. Augmenting machine learning of energy landscapes with local structural information

   https://doi.org/10.1063/5.0012407  

   Honrao, Shreyas J. ; Xie, Stephen R. ; Hennig, Richard G. ( August 2020 , Journal of Applied Physics)
2. Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

   https://doi.org/10.1002/wcms.1480  

   Kraka, Elfi ; Zou, Wenli ; Tao, Yunwen ( May 2020 , WIREs Computational Molecular Science)

   Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and its conformational flexibility is encoded in the normal vibrational modes. On the other hand, normal vibrational modes are generally delocalized, which hinders the direct access to this information, attainable only via local vibration modes and associated local properties. Konkoli and Cremer provided an ingenious solution to this problem by deriving local vibrational modes from the fundamental normal modes, obtained in the harmonic approximation of the potential, via mass‐decoupled Euler–Lagrange equations. This review gives a general introduction into the local vibrational mode theory of Konkoli and Cremer, elucidating how this theory unifies earlier attempts to obtain easy to interpret chemical information from vibrational spectroscopy: (a) the local mode theory furnishes bond strength descriptors derived from force constant matrices with a physical basis, (b) provides the highly sought after extension of the Badger rule to polyatomic molecules, (c) and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy. Successful applications are presented, including a new measure of bond strength, a new detailed analysis of infrared/Raman spectra, and the recent extension to periodic systems, opening a new avenue for the characterization of bonding in crystals. At the end of this review the LMODEA software is introduced, which performs the local mode analysis (with minimal computational costs) after a harmonic vibrational frequency calculation optionally using measured frequencies as additional input.

   This article is categorized under:

   Structure and Mechanism > Molecular Structures

   Theoretical and Physical Chemistry > Spectroscopy

   Software > Quantum Chemistry

   Electronic Structure Theory > Ab Initio Electronic Structure Methods

    

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3. Examining local food deserts using visual analytics

   https://doi.org/10.54941/ahfe1003957  

   Washington, Henry ; Jiang, Steven ; Davis, Lauren ; Nam Kim, Hyung ( January 2023 , AHFE International)

   Food insecurity, an economic and social condition where households have limited access to nutritious food, is a long-standing and growing problem in both the rural and urban areas of the United States. Food deserts refer to areas that do not have adequate food access to affordable and nutritious food. Food deserts can be characterized by availability, accessibility, accommodation, affordability, and acceptability (5A’s). This research investigates food deserts in Mecklenburg County, North Carolina, which includes the city of Charlotte. The food insecure population estimate in Mecklenburg County is about 15% which is higher than the national average of 11%. Using visual analytics, a combination of analytics and human factors, this study aims to examine how age, education, and income are related to food deserts in Mecklenburg County. Data gathered from US Census Bureau was used for analysis. Results indicated that education and food desert status, and age and food desert status in Mecklenburg County were related.

    

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4. Semantic Spaces Are Not Created Equal – How Should We Weigh Them in the Sequel?: On Composites in Automated Creativity Scoring

   https://doi.org/10.1027/1015-5759/a000723  

   Forthmann, Boris ; Beaty, Roger E. ; Johnson, Dan R. ( July 2022 , European Journal of Psychological Assessment)

   Semantic distance scoring provides an attractive alternative to other scoring approaches for responses in creative thinking tasks. In addition, evidence in support of semantic distance scoring has increased over the last few years. In one recent approach, it has been proposed to combine multiple semantic spaces to better balance the idiosyncratic influences of each space. Thereby, final semantic distance scores for each response are represented by a composite or factor score. However, semantic spaces are not necessarily equally weighted in mean scores, and the usage of factor scores requires high levels of factor determinacy (i.e., the correlation between estimates and true factor scores). Hence, in this work, we examined the weighting underlying mean scores, mean scores of standardized variables, factor loadings, weights that maximize reliability, and equally effective weights on common verbal creative thinking tasks. Both empirical and simulated factor determinacy, as well as Gilmer-Feldt’s composite reliability, were mostly good to excellent (i.e., > .80) across two task types (Alternate Uses and Creative Word Association), eight samples of data, and all weighting approaches. Person-level validity findings were further highly comparable across weighting approaches. Observed nuances and challenges of different weightings and the question of using composites vs. factor scores are thoroughly provided. 

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5. The Crisis of Designing for Disaster: How to Help Emergency Management During The Technology Crisis We Created

   LaLone, Nicolas ; Dugas Toups, Phoebe O ; Semaan, Bryan ( May 2023 , International journal of information systems for crisis response and management)

   Emergency Management (EM) is experiencing a crisis of technology as technologists have attempted to innovate standard operating procedures with minimal input from EM. Unsurprisingly, there has yet to be a success. Instead, technologists have focused on consumer culture and fostered a slow-moving crisis as the gap between what consumers and EM can do is deep. At present, the most ubiquitous aspect of technology in disaster is its capacity to exacerbate response, create new kinds of disaster, and create consumer expectations that EM cannot meet. In the present work, we highlight how and why technological production needs to shift its ontological premises dramatically to meet the needs of technology for first responders. From supporting practice to taking a few steps back from the bleeding edge, we offer a range of suggestions based on the technological capacities of emergency management in the present and in the future. 

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