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Quantum mechanical cluster-continuum method for solvation of unstable species (CROSBI ID 601830)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Rončević, Igor ; Mihalić, Zlatko
Quantum mechanical cluster-continuum method for solvation of unstable species. 2013
Podaci o odgovornosti
Rončević, Igor ; Mihalić, Zlatko
engleski
Quantum mechanical cluster-continuum method for solvation of unstable species
We present a consistent and unbiased cluster-continuum method for the modeling of solvated species. It is based on the positioning of solvent molecules around functional groups of the solute. It cam be used in the modeling of highly energetic species like reaction intermediates.
modeling; solvation; cluster-continuum
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Podaci o prilogu
2013.
objavljeno
Podaci o matičnoj publikaciji
Podaci o skupu
Hrvatski skup kemičara i kemijskih inženjera
poster
21.04.2013-24.04.2013
Osijek, Hrvatska
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