Comparison of Model Chemistry and Density Functional Theory Thermochemical Predictions with Experiment for Formation of Ionic Clusters of the Ammonium Cation Complexed with Water and Ammonia; Atmospheric Implications

In this work, we apply density functional theory to study the effect of neutral ionic clusters adsorbed on the GQD surface. We conclude that both the HOMO and the LUMO of GQDs are very sensitive to the presence of ions and to their distance from the GQD surface. However, the alteration of the band gap itself is modest, as opposed to the case of free ions (recent reports). Our work fosters progress in modulating electronic properties of nanoscale carbonaceous materials.

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Application of affinity capillary electrophoresis and density functional theory to the investigation of benzo-18-crown-6-ether complex with ammonium cation

Journal of Chromatography A ◽

10.1016/j.chroma.2009.09.034 ◽

2009 ◽

Vol 1216 (45) ◽

pp. 7927-7931 ◽

Cited By ~ 14

Author(s):

Sille Ehala ◽

Petr Toman ◽

Emanuel Makrlík ◽

Václav Kašička

Keyword(s):

Density Functional Theory ◽

Capillary Electrophoresis ◽

Density Functional ◽

Ammonium Cation ◽

Affinity Capillary Electrophoresis ◽

Functional Theory ◽

Ether Complex

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Possible interaction mechanism for quaternary ammonium (QA) ions binding to potassium channels: density functional theory and MP2 studies on the interaction between phenol and ammonium cation †

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a806009f ◽

1999 ◽

pp. 107-112 ◽

Cited By ~ 17

Author(s):

Xiao Jian Tan ◽

Hua Liang Jiang ◽

Wei Liang Zhu ◽

Kai Xian Chen ◽

Ru Yun Ji

Keyword(s):

Density Functional Theory ◽

Potassium Channels ◽

Quaternary Ammonium ◽

Density Functional ◽

Interaction Mechanism ◽

Ammonium Cation ◽

Functional Theory

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Quaternary Ammonium Cation Specific Adsorption on Platinum Electrodes: A Combined Experimental and Density Functional Theory Study

Journal of The Electrochemical Society ◽

10.1149/2.1351802jes ◽

2018 ◽

Vol 165 (2) ◽

pp. F114-F121 ◽

Cited By ~ 14

Author(s):

I. T. McCrum ◽

M. A. Hickner ◽

M. J. Janik

Keyword(s):

Density Functional Theory ◽

Quaternary Ammonium ◽

Density Functional ◽

Ammonium Cation ◽

Specific Adsorption ◽

Platinum Electrodes ◽

Density Functional Theory Study ◽

Functional Theory

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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