Tandem mass spectrometry and density functional theory of RDX fragmentation pathways: Role of ion-molecule complexes in loss of NO3and lack of molecular ion peak

2015 ◽  
Vol 29 (9) ◽  
pp. 802-810 ◽  
Author(s):  
Yassin A. Jeilani ◽  
Kameron A. Duncan ◽  
Domnique S. Newallo ◽  
Albert N. Thompson ◽  
Nripendra K. Bose
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Tandem Mass Spectrometry ◽  
Density Functional ◽  
Tandem Mass ◽  
Functional Theory ◽  
Fragmentation Pathways ◽  
Molecular Ion ◽  
Ion Molecule Complexes

Transnitrosylation products of the dipeptide cysteinyl–cysteine: an examination by tandem mass spectrometry and density functional theory

2016 ◽  
Vol 18 (8) ◽  
pp. 6047-6052 ◽  
Author(s):  
Matias Butler ◽  
K. W. Michael Siu ◽  
Alan C. Hopkinson
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Tandem Mass Spectrometry ◽  
Density Functional ◽  
Closed Shell ◽  
Tandem Mass ◽  
Functional Theory ◽  
Shell Fragment

The concomitant loss of 2 NO molecules from the protonated di-nitrosylated dipeptide leads to the formation of a closed-shell fragment.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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