Open AccessMolecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH. A Computational Study
Author(s) -
Jesus de Julián-Ortiz,
Begoña Verdejo,
Emili Besalú,
Enrique GarcíaEspaña
Publication year - 2015
Language(s) - English
Resource type - Conference proceedings
DOI - 10.3390/mol2net-1-a015
Subject(s) - supramolecular chemistry , monte carlo method , density functional theory , chemistry , computational chemistry , molecular dynamics , molecule , chemical physics , statistical physics , physics , mathematics , green chemistry , organic chemistry , statistics