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

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

Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces

2016 ◽  
Vol 45 (13) ◽  
pp. 3595-3608 ◽  
Author(s):  
Subha Pratihar ◽  
George L. Barnes ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Protonated Peptide ◽  
Chemical Dynamics ◽  
Peptide Ions ◽  
Soft Landing ◽  
Surface Induced Dissociation ◽  
Organic Surfaces ◽  
Dynamics Simulations ◽  
Reactive Landing

Different simulation approaches like MM, QM + MM, and QM/MM, were used to study surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H+ + surface collisions.

Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions

2017 ◽  
Vol 121 (40) ◽  
pp. 7494-7502 ◽  
Author(s):  
Hyunsik Kim ◽  
Biswajit Saha ◽  
Subha Pratihar ◽  
Moumita Majumder ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Chemical Dynamics ◽  
Dynamics Simulations

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

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

Unimolecular decomposition of formamide via direct chemical dynamics simulations

2018 ◽  
Vol 20 (13) ◽  
pp. 8498-8505 ◽  
Author(s):  
Anchal Gahlaut ◽  
Manikandan Paranjothy
Keyword(s):  
Chemical Dynamics ◽  
Unimolecular Decomposition ◽  
Intramolecular Rearrangements ◽  
Dynamics Simulations

Classical chemical dynamics simulations show that formamide (NH2CHO) can dissociate via multiple pathways, either by direct dissociations or via intramolecular rearrangements to different isomers followed by dissociation.

Mechanistic details of energy transfer and soft landing in ala2-H+ collisions with a F-SAM surface

2015 ◽  
Vol 17 (38) ◽  
pp. 24576-24586 ◽  
Author(s):  
S. Pratihar ◽  
N. Kim ◽  
S. C. Kohale ◽  
W. L. Hase
Keyword(s):  
Energy Transfer ◽  
Chem Phys ◽  
Chemical Dynamics ◽  
Soft Landing ◽  
Self Assembled Monolayer ◽  
Collisional Energy ◽  
Self Assembled ◽  
Dynamics Simulations ◽  
Collisional Energy Transfer ◽  
Phys Chem Chem Phys

Previous chemical dynamics simulations (Phys. Chem. Chem. Phys., 2014, 16, 23769–23778) were analyzed to delineate mechanistic details of collisional energy transfer and trapping/soft landing for collisions of N-protonated dialanine (ala2-H+) with a C8 perfluorinated self-assembled monolayer.

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