A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations

Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules

(2010) Steffen Neumann et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites

(2010) Patricia Wright et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Isomer differentiation via collision-induced dissociation: The case of protonated α-, β2- and β3-phenylalanines and their derivatives

(2010) Adrian K. Y. Lam et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

The Curtin−Hammett Principle in Mass Spectrometry

(2009) Laura J. Haupert et al.   ACCOUNTS OF CHEMICAL RESEARCH

Gas-phase dissociation of 1,4-naphthoquinone derivative anions by electrospray ionization tandem mass spectrometry

(2009) Ricardo Vessecchi et al.   JOURNAL OF MASS SPECTROMETRY

Characterization of an exception to the ‘even-electron rule’ upon low-energy collision induced decomposition in negative ion electrospray tandem mass spectrometry

(2009) Yang Cai et al.   JOURNAL OF MASS SPECTROMETRY

Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

(2009) Alexander Alex et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Evaluation of the Enthalpy of Formation, Proton Affinity, and Gas-Phase Basicity of γ-Butyrolactone and 2-Pyrrolidinone by Isodesmic Reactions

(2008) Ricardo Vessecchi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

FiD: a software forab initiostructural identification of product ions from tandem mass spectrometric data

(2008) Markus Heinonen et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY