Chemical dynamics simulations of collision induced dissociation of deprotonated glycolaldehyde

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2020.116468 ◽

2021 ◽

Vol 459 ◽

pp. 116468

Author(s):

Anchal Gahlaut ◽

Manikandan Paranjothy

Keyword(s):

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Dynamics Simulations

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Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments

Journal of Mass Spectrometry ◽

10.1002/jms.3704 ◽

2015 ◽

Vol 50 (12) ◽

pp. 1340-1351 ◽

Author(s):

Estefanía Rossich Molina ◽

Daniel Ortiz ◽

Jean-Yves Salpin ◽

Riccardo Spezia

Keyword(s):

Mass Spectrometry ◽

Tandem Mass Spectrometry ◽

Reaction Mechanisms ◽

Collision Induced Dissociation ◽

Tandem Mass ◽

Chemical Dynamics ◽

Dynamics Simulations

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Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp906482v ◽

2009 ◽

Vol 113 (50) ◽

pp. 13853-13862 ◽

Author(s):

Riccardo Spezia ◽

Jean-Yves Salpin ◽

Marie-Pierre Gaigeot ◽

William L. Hase ◽

Kihyung Song

Keyword(s):

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Comparison Of Experiments ◽

Dynamics Simulations

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Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

Journal of the American Society for Mass Spectrometry ◽

10.1021/jasms.9b00062 ◽

2019 ◽

Vol 31 (1) ◽

pp. 2-24 ◽

Author(s):

Ana Martin Somer ◽

Veronica Macaluso ◽

George L. Barnes ◽

Li Yang ◽

Subha Pratihar ◽

...

Keyword(s):

Mass Spectrometry ◽

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Organic Surfaces ◽

Dynamics Simulations

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Collision-induced dissociation mechanisms of protonated penta- and octa-glycine as revealed by chemical dynamics simulations

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2015.10.001 ◽

2015 ◽

Vol 392 ◽

pp. 125-138 ◽

Author(s):

Riccardo Spezia ◽

Soo Bok Lee ◽

Ara Cho ◽

Kihyung Song

Keyword(s):

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Dissociation Mechanisms ◽

Dynamics Simulations

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Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c2cp41379e ◽

2012 ◽

Vol 14 (33) ◽

pp. 11724 ◽

Author(s):

Riccardo Spezia ◽

Alvaro Cimas ◽

Marie-Pierre Gaigeot ◽

Jean-Yves Salpin ◽

Kihyung Song ◽

...

Keyword(s):

Gas Phase ◽

Neutral Loss ◽

Coulomb Explosion ◽

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Doubly Charged Ions ◽

Dynamics Simulations ◽

Doubly Charged ◽

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Galactose-6-Sulfate collision induced dissociation using QM+MM chemical dynamics simulations and ESI-MS/MS experiments

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2013.11.002 ◽

2014 ◽

Vol 358 ◽

pp. 25-35 ◽

Author(s):

Daniel Ortiz ◽

Jean-Yves Salpin ◽

Kihyung Song ◽

Riccardo Spezia

Keyword(s):

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Esi Ms ◽

Dynamics Simulations

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Chemical Dynamics Simulations of Energy Transfer and Unimolecular Decomposition in Collision-Induced Dissociation (CID) and Surface-Induced Dissociation (SID)

Principles of Mass Spectrometry Applied to Biomolecules ◽

10.1002/047005042x.ch11 ◽

2006 ◽

pp. 379-432 ◽

Author(s):

Asif Rahaman ◽

William L. Hase ◽

Kihyung Song ◽

Jiangping Wang ◽

Samy O. Meroueh

Keyword(s):

Energy Transfer ◽

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Unimolecular Decomposition ◽

Surface Induced Dissociation ◽

Dynamics Simulations

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Collision induced dissociation of protonated urea with N2: Effects of rotational energy on reactivity and energy transfer via chemical dynamics simulations

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2011.07.029 ◽

2011 ◽

Vol 308 (2-3) ◽

pp. 289-298 ◽

Author(s):

Yannick Jeanvoine ◽

Marie-Pierre Gaigeot ◽

William L. Hase ◽

Kihyung Song ◽

Riccardo Spezia

Keyword(s):

Energy Transfer ◽

Rotational Energy ◽

Collision Induced Dissociation ◽

Chemical Dynamics ◽

Dynamics Simulations

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ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

10.1002/chin.201348274 ◽

2013 ◽

Vol 44 (48) ◽

pp. no-no

Author(s):

Manikandan Paranjothy ◽

Rui Sun ◽

Yu Zhuang ◽

William L. Hase

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Dynamics ◽

Quasiclassical Trajectories ◽

Dynamics Simulations

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Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations

Big Data Research ◽

10.1016/j.bdr.2017.06.005 ◽

2017 ◽

Vol 9 ◽

pp. 57-66 ◽

Author(s):

Misha Ahmadian ◽

Yu Zhuang ◽

William L. Hase ◽

Yong Chen

Keyword(s):

Data Reduction ◽

Chemical Dynamics ◽

Data Utilization ◽

Dynamics Simulations

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