Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges

Autor: Jesus Cerda Calatayud, Jérôme Cuny, Aude Simon, Narjes Ansari, Mathias Rapacioli, Ali Hassanali

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (34), pp.7421-7432. ⟨10.1021/acs.jpcb.0c04167⟩

Theoretical description of liquids, especially liquid water, is an ongoing subject with important implications in various domains such as homogeneous catalysis; solvation of molecular, ionic, and biomolecular species; and reactivity. Various formalis

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::429a4a701a3cc1afd20791136daada2f
https://doi.org/10.1021/acs.jpcb.0c04167