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. © 2011 American Chemical Society.
Wavelet transform for spectroscopic analysis: Application to diols in water / MUNIZ MIRANDA, Francesco; Pagliai, Marco; Cardini, Gianni; Schettino, Vincenzo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 7:4(2011), pp. 1109-1118. [10.1021/ct100625e]
Wavelet transform for spectroscopic analysis: Application to diols in water
Muniz Miranda Francesco;
2011
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. © 2011 American Chemical Society.
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