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- W257485583 abstract "In this chapter we review recent advances in theoretical methods to understand and rationalize anharmonic vibrational spectroscopy (IR-MPD and IR-PD) and collision induced dissociations (CID) in the gas phase. We focused our attention on the application of molecular dynamics-based methods. DFT-based molecular dynamics was shown to be able to reproduce InfraRed Multi-Photon Dissociation (IR-MPD) and InfraRed Pre-Dissociation (IR-PD) action spectroscopy experiments, and help assign the vibrational bands, taking into account finite temperature, conformational dynamics, and various anharmonicities. Crucial examples of dynamical vibrational spectroscopy are given on the protonated Ala n H+ series (related to IR-MPD in the 800–4,000 cm−1 domain), ionic clusters (related to IR-PD in the 3,000–4,000 cm−1 region), and neutral peptides (related to IR-MPD in the far-IR). We give examples from simple (e.g., cationized urea) to more complex (e.g., peptides and carbohydrates) molecular systems where molecular dynamics was particularly suited to understanding CID experiments." @default.
- W257485583 created "2016-06-24" @default.
- W257485583 creator A5005784994 @default.
- W257485583 creator A5054933679 @default.
- W257485583 date "2014-01-01" @default.
- W257485583 modified "2023-09-25" @default.
- W257485583 title "Theoretical Methods for Vibrational Spectroscopy and Collision Induced Dissociation in the Gas Phase" @default.
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