Water Structures Reveal Local Hydrophobicity on the In

Autor: Hao, Chen, Matthias A, Blatnik, Christian L, Ritterhoff, Igor, Sokolović, Francesca, Mirabella, Giada, Franceschi, Michele, Riva, Michael, Schmid, Jan, Čechal, Bernd, Meyer, Ulrike, Diebold, Margareta, Wagner

Publikováno v: ACS nano.

Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of In

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::3d6ef4da23118a73be8ed5fd2970fb3b
https://pubmed.ncbi.nlm.nih.gov/36449748

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Autor: Christian L. Ritterhoff, Gerardo Raggi, Ignacio Fernández Galván, Roland Lindh, Morgane Vacher

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (6), pp.3989-4001. ⟨10.1021/acs.jctc.0c00257⟩

Machine learning techniques, specifically Gradient-Enhanced Kriging (GEK), has been implemented for molecular geometry optimization.GEK has many advantages as compared to conventional -- step-restricted second-order truncated -- molecular optimizatio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f99109e7712cc51c8d7271407a9df790
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-418833