(Q53058973)

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Predicting collision-induced dissociation spectra: semi-empirical calculations as a rapid and effective tool in software-aided mass spectral interpretation.

scientific article published in May 2014

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

Predicting collision-induced dissociation spectra: semi-empirical calculations as a rapid and effective tool in software-aided mass spectral interpretation. (English)

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

author name string

Patricia Wright

1

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

Alexander Alex

2

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

Frank Pullen

3

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

publication date

1 May 2014

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Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

Rapid Communications in Mass Spectrometry

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Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

28

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Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

10

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

1127-1143

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

Understanding collision-induced dissociation of dofetilide: a case study in the application of density functional theory as an aid to mass spectral interpretation

1 reference

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1 reference

https://api.crossref.org/works/10.1002%2FRCM.6870

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1 reference

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21 January 2018

Computational chemistry: a useful (sometimes mandatory) tool in mass spectrometry studies

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Perspective on density functional theory

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

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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High-throughput approaches towards the definitive identification of pharmaceutical drug metabolites. 2. An example of how unexpected dissociation behaviour could preclude correct assignment of sites of metabolism.

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21 January 2018

Are liquid chromatography/electrospray tandem quadrupole fragmentation ratios unequivocal confirmation criteria?

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Making "real" molecules in virtual space

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A semiempirical model for the two-center repulsion integrals in the NDDO approximation

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Fragmentation reactions of thiourea- and urea-compounds examined by tandem MS-, energy-resolved CID experiments, and theory

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Synthesis, Crystal Structure, and DFT Study ofN′-(2,4-Dinitrophenyl)-2-Fluorobenzohydrazide

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Identifiers

10.1002/RCM.6870

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

11 May 2018

http://europepmc.org/abstract/MED/24711276

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