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• W2015466587 abstract "A series of ab initio calculations employing a modified Langevin dipoles method to model neutral, cationic, and anionic cis-urocanic acid in human skin is presented. A comparison between the stability of the conformers in gas phase and in a condensed phase is performed. In particular, the energy barrier and transition state of the isomerization reaction of the anionic forms of cis-urocanic acid have been characterized. The modifications of the Langevin dipoles method, a procedure to obtain the required model parameters, and model verifications are presented. The latter include computing the water solvation energy and the free energy of the water dissociation." @default.
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• W2015466587 date "2002-06-19" @default.
• W2015466587 modified "2023-10-18" @default.
• W2015466587 title "Analysis of the Relative Stability of <i>cis</i>-Urocanic Acid in Condensed Phase. The Use of Langevin Dipoles" @default.
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• W2015466587 doi "https://doi.org/10.1021/jp025893r" @default.
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