Anion⋯π interaction in oxoanion-graphene complex using coronene as model system: A DFT study

2019 ◽  
Vol 1147 ◽  
pp. 62-71 ◽  
Author(s):  
Bapan Saha ◽  
Pradip Kr. Bhattacharyya
Keyword(s):  
Model System ◽  
Dft Study ◽  
System A

Thymine dimer splitting in the TT-G trinucleotide model system: A semiclassical dynamics and TD-DFT study

2014 ◽  
Vol 66 ◽  
pp. 267-272 ◽  
Author(s):  
Shuai Yuan ◽  
Zhi Shen ◽  
Wenying Zhang ◽  
Yusheng Dou ◽  
Glenn V. Lo
Keyword(s):  
Model System ◽  
Dft Study ◽  
Thymine Dimer ◽  
System A ◽  
Semiclassical Dynamics ◽  
Td Dft

The use of a silica-based heat sink to “uncouple” the matrix-assisted laser desorption/ionization (MALDI) mechanism

2011 ◽  
Vol 89 (4) ◽  
pp. 446-460 ◽  
Author(s):  
E. Lourantos ◽  
O. M. Ramirez ◽  
A. E. Giannakopulos ◽  
K. A. Beran ◽  
Peter J. Derrick ◽  
...  
Keyword(s):  
Gas Phase ◽  
Heat Sink ◽  
Model System ◽  
Model Systems ◽  
Laser Desorption Ionization ◽  
System A ◽  
The Matrix ◽  
Pass Through ◽  
Maldi Mechanism ◽  
Silicon Based

The relationships between ion yield(s) as a function of desorption alone and (or) ionization was investigated using two model systems. In the first model system, a carbohydrate (2,3,6-tri-O-methyl-β-cyclodextrin, TMBCD), which could be directly laser desorbed, was analyzed with and without a silicon-based heat sink compound (HSC). The HSC allowed heat to pass through but obstructed the flow of charge. In the second model system, a peptide (substance P), which ccould not be laser desorbed, was analyzed under similar conditions. The ion yield of TMBCD under either system of heat conductivity was similar, whereas the ion yield of the peptide with the heat sink was negligible. Compounds that are predominately cationized either in the gas phase or preformed in solution give an ion yield that is not dependent upon the surface conditions, whereas compounds that are not ordinarily cationized are affected by the emission of electrons from the metal surface.

Fog Simulations Based on Multi-Model System: A Feasibility Study

2011 ◽  
Vol 169 (5-6) ◽  
pp. 941-960 ◽  
Author(s):  
Chune Shi ◽  
Lei Wang ◽  
Hao Zhang ◽  
Su Zhang ◽  
Xueliang Deng ◽  
...  
Keyword(s):  
Feasibility Study ◽  
Model System ◽  
System A

Nonlocal polarizability density of a model system: A homogeneous electron gas at T=0

1993 ◽  
Vol 98 (4) ◽  
pp. 3066-3075 ◽  
Author(s):  
R. Nimalakirthi ◽  
K. L. C. Hunt
Keyword(s):  
Electron Gas ◽  
Model System ◽  
System A
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