Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure–Property Correlations Through Nanoindentation and DFT Calculations

2016 ◽  
Vol 7 (20) ◽  
pp. 4086-4092 ◽  
Author(s):  
Syamantak Roy ◽  
Arpan Hazra ◽  
Arkamita Bandyopadhyay ◽  
Devraj Raut ◽  
P. Lakshmi Madhuri ◽  
...  
Keyword(s):  
Dft Calculations ◽  
System Structure ◽  
Stimuli Responsive ◽  
Structure Property ◽  
Liquid Crystallinity ◽  
Property Correlations

Implications of EBSD-based Grain Size Measurement on Structure-Property Correlations

2009 ◽  
Vol 46 (9) ◽  
pp. 469-482 ◽  
Author(s):  
Milo V. Kral ◽  
Daniel J. F. Drabble ◽  
Benjamin R. Gardiner ◽  
Peter C. Tait
Keyword(s):  
Grain Size ◽  
Size Measurement ◽  
Structure Property ◽  
Property Correlations

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

Metal-insulator transitions in La1-xTiO3, 0.0 .ltoreq. x .ltoreq. 0.33. structure-property correlations

1994 ◽  
Vol 6 (11) ◽  
pp. 2092-2102 ◽  
Author(s):  
M. J. MacEachern ◽  
H. Dabkowska ◽  
J. D. Garrett ◽  
G. Amow ◽  
Wenhe Gong ◽  
...  
Keyword(s):  
Structure Property ◽  
Metal Insulator ◽  
Property Correlations

Structure–property correlations in lead borate and borosilicate glasses doped with aluminum oxide

2009 ◽  
Vol 355 (45-47) ◽  
pp. 2323-2332 ◽  
Author(s):  
Amanpreet Saini ◽  
Atul Khanna ◽  
Vladimir K. Michaelis ◽  
Scott Kroeker ◽  
Fernando González ◽  
...  
Keyword(s):  
Aluminum Oxide ◽  
Lead Borate ◽  
Borosilicate Glasses ◽  
Structure Property ◽  
Property Correlations

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

Composition–Structure–Property Correlations in Rare-Earth-Doped Heavy Metal Oxyfluoride Glasses

2019 ◽  
Vol 123 (36) ◽  
pp. 22478-22490 ◽  
Author(s):  
Carsten Doerenkamp ◽  
Eduar Carvajal ◽  
Claudio J. Magon ◽  
Walter J. G. J. Faria ◽  
J. Pedro Donoso ◽  
...  
Keyword(s):  
Heavy Metal ◽  
Rare Earth ◽  
Structure Property ◽  
Oxyfluoride Glasses ◽  
Composition Structure ◽  
Rare Earth Doped ◽  
Property Correlations
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