Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules

2008 ◽  
Vol 129 (15) ◽  
pp. 154301 ◽  
Author(s):  
Adam Johannes Johansson ◽  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Closed Shell ◽  
The Self ◽  
Functional Theory ◽  
Oxo Complexes

scholarly journals Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

2019 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Martijn Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Colloidal Stability ◽  
Water Soluble ◽  
The Self ◽  
Functional Theory ◽  
Perylene Bisimide ◽  
Aggregate Growth ◽  
Perylene Bisimides

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and rheology of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Gelation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

Modeling of Atomistic Processes in Semiconductors: from Defect Signatures to a Hierarchy of Annealing Mechanisms

2006 ◽  
Vol 978 ◽  
Author(s):  
Michel Bockstedte
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
The Self ◽  
Functional Theory ◽  
Dopant Activation ◽  
Defect Centers ◽  
The Density Functional Theory ◽  
Modeling And Experiments ◽  
Microscopic Origin

AbstractThe modeling of atomistic processes in semiconductors based on the density functional theory is outlined. The role of intrinsic defects in the self and dopant diffusion, as well as in the dopant activation is investigated for the case of silicon carbide. A hierarchy of annealing mechanisms for vacancies and interstitials is proposed. The identification of the microscopic origin of experimental defect centers by calculated defect signatures establishes a link between theoretical modeling and experiments.

Mechanistical investigation on the self-enhanced photocatalytic activity of CuO/Cu2O hybrid nanostructures by density functional theory calculations

2016 ◽  
Vol 18 (40) ◽  
pp. 27967-27975 ◽  
Author(s):  
Feiyu Diao ◽  
FengHui Tian ◽  
Wenshuang Liang ◽  
Honglei Feng ◽  
Yiqian Wang
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Hybrid System ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Nanostructures ◽  
The Self ◽  
Functional Theory ◽  
Photocatalytic Mechanism

The photocatalytic mechanism of a Cu2O/CuO hybrid system is investigated by density functional theory calculations.

The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

2012 ◽  
Vol 41 (37) ◽  
pp. 11361 ◽  
Author(s):  
Zhong-Ling Lang ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Shi-Zheng Wen ◽  
Zhong-Min Su ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
The Self ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Assembly Mechanism
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