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Microsolvation of small cations and anions
Author(s) -
Hadad Cacier,
Florez Elizabeth,
Acelas Nancy,
Merino Gabriel,
Restrepo Albeiro
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25766
Subject(s) - solvent , computational chemistry , ion , simple (philosophy) , chemistry , hydrogen bond , solvent effects , statistical physics , chemical physics , molecule , physics , organic chemistry , philosophy , epistemology
Recent advances in the theoretical treatment of microsolvation of small ions, a problem with practical implications in chemistry, physics, and biology, are exposed. In particular, we discuss sound stochastic approaches to sample complex energy landscapes and delve into the nature of bonding interactions that dictate both structural and energetical preferences. An in‐depth analysis of the effect of formal charges in the surrounding network of solvent to solvent hydrogen bonds is also presented. The problem, as expected, is more complicated than simple definitions may forecast.