title: Wavelet Transform for Spectroscopic Analysis: Application to Diols in Water.
abstract: Wavelet transform has been used to correlate spectroscopic and structural properties from trajectories obtained by ab initio molecular dynamics simulations. This method has been applied to hydrogen bond dynamics of glycols in heavy water solutions, showing how the stretching frequency of the intramolecular O-H bond changes with the intermolecular hydrogen-bond distance. The resulting wavelet spectrograms have been interpreted according to H-bond strength and stability.
authors.affiliation: European Laboratory for Non-Linear Spectroscopy (LENS), via Nello Carrara 1, 50019, Sesto Fiorentino (FI), Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Muniz-Miranda
authors.affiliation: Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze, via della Lastruccia 3, 50019, Sesto Fiorentino (FI), Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.affiliation: European Laboratory for Non-Linear Spectroscopy (LENS), via Nello Carrara 1, 50019, Sesto Fiorentino (FI), Italy.|Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze, via della Lastruccia 3, 50019, Sesto Fiorentino (FI), Italy.
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.affiliation: European Laboratory for Non-Linear Spectroscopy (LENS), via Nello Carrara 1, 50019, Sesto Fiorentino (FI), Italy.|Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze, via della Lastruccia 3, 50019, Sesto Fiorentino (FI), Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Schettino