Korea University

About: Korea University is a education organization based out in Seoul, South Korea. It is known for research contribution in the topics: Population & Thin film. The organization has 39756 authors who have published 82424 publications receiving 1860927 citations. The organization is also known as: Bosung College & Bosung Professional College.

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

Abstract: Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule, which limits their applicability for reactive chemistry and chemical analysis. Here we present a deep learning framework for the prediction of the quantum mechanical wavefunction in a local basis of atomic orbitals from which all other ground-state properties can be derived. This approach retains full access to the electronic structure via the wavefunction at force-field-like efficiency and captures quantum mechanics in an analytically differentiable representation. On several examples, we demonstrate that this opens promising avenues to perform inverse design of molecular structures for targeting electronic property optimisation and a clear path towards increased synergy of machine learning and quantum chemistry. Machine learning models can accurately predict atomistic chemical properties but do not provide access to the molecular electronic structure. Here the authors use a deep learning approach to predict the quantum mechanical wavefunction at high efficiency from which other ground-state properties can be derived.

Omnipotent phosphorene: a next-generation, two-dimensional nanoplatform for multidisciplinary biomedical applications.

Abstract: Phosphorene, also known as single- or few-layer black phosphorus (FLBP), is a new member of the two-dimensional (2D) material family and has attracted significant attention in recent years for applications in optoelectronics, energy storage and biomedicine due to its unique physicochemical properties and excellent biocompatibility. FLBP is regarded as a potential biological imaging agent for cancer diagnosis due to its intrinsic fluorescence (FL) and photoacoustic (PA) properties and negligible cytotoxicity. FLBP-based photothermal and photodynamic therapies have emerged with excellent anti-tumour therapeutic efficacies due to their unique physical properties, such as near-infrared (NIR) optical absorbance, large extinction coefficients, biodegradability and reactive oxygen species (ROS) or heat generation upon light irradiation. Furthermore, FLBP is a promising drug delivery platform because of its high drug-loading capacity due to its puckered layer structure with an ultralarge surface area, and FLBP is size-controllable with facile surface chemical modification. Because of the marked advantages of FLBP nanomaterials in biomedical applications, an overview of the latest progress and paradigms of FLBP-based nanoplatforms for multidisciplinary biomedical applications is presented in this tutorial review.

When Does Cross-Cultural Motivation Enhance Expatriate Effectiveness? A Multilevel Investigation of the Moderating Roles of Subsidiary Support and Cultural Distance

Abstract: Departing from the emphasis on individual-level stress processes in prior expatriate research, we develop a multilevel model of expatriate “cross-cultural motivation and effectiveness” (motivation and effectiveness pertaining to cross-cultural contexts) that incorporates the influences of foreign subsidiary–level attributes. Analyses of multisource and multilevel data collected from 556 expatriates in 31 foreign subsidiaries indicated that expatriate cross-cultural motivation was more positively related to work adjustment—and that work adjustment was more likely to mediate the positive relationship between cross-cultural motivation and job performance—when expatriates were assigned to foreign subsidiaries characterized by lower levels of subsidiary support and cultural distance.