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pro vyhledávání: '"Hasse, Hans"'
Embeddings of high-dimensional data are widely used to explore data, to verify analysis results, and to communicate information. Their explanation, in particular with respect to the input attributes, is often difficult. With linear projects like PCA
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a683074011d242b2e77cbefca0cf41d
Autor:
Horsch, Martin, Becker, Stefan, Castillo, Juan Manuel, Deublein, Stephan, Fröscher, Agnes, Reiser, Steffen, Werth, Stephan, Vrabec, Jadran, Hasse, Hans
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and employed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc43fd0ef92c15416b04d9f8a7b3790b
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4b06bcd86af382da6a3ff19a8b560f4