Conformational energies of microsolvated Na+ clusters with protic and aprotic solvents from GFNn‐xTB methods
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26988
Abstract: Performance of contemporary tight‐binding semiempirical GFNn‐xTB methods for the conformational energies of singly charged sodium clusters Na+(S)n (n = 4–8) with 3 protic and 8 aprotic solvents is examined against the reference RI‐MP2/CBS method. The median… read more here.
Keywords: clusters protic; xtb methods; gfnn xtb; conformational energies ... See more keywords
Non-equilibrium protic and aprotic ionic liquids: Measuring the distance from the equilibrium state
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.03.002
Abstract: Abstract The anomalous phase behaviors of ionic liquids (ILs) were examined under low temperature (LT) and high pressure (HP). Under LT condition, crystal polymorphs and multiple crystallization pathways could be found for protic IL ethylammonium… read more here.
Keywords: equilibrium protic; non equilibrium; protic aprotic; state ... See more keywords