Development and Validation of an Integrated Computational Approach for the Modeling of cw-ESR Spectra of Free Radicals in Solution: p-(Methylthio)phenyl Nitronylnitroxide in Toluene as a Case Study

2006 ◽  
Vol 128 (49) ◽  
pp. 15865-15873 ◽  
Author(s):  
Vincenzo Barone ◽  
Marina Brustolon ◽  
Paola Cimino ◽  
Antonino Polimeno ◽  
Mirco Zerbetto ◽  
...  
Keyword(s):  
Free Radicals ◽  
Esr Spectra ◽  
Computational Approach ◽  
Development And Validation

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

scholarly journals Visualising Ostia’s Processional Landscape Through a Multi-Layered Computational Approach: Case Study of the Cult of the Magna Mater

2019 ◽  
Vol 5 (1) ◽  
pp. 444-467
Author(s):  
Katherine A. Crawford
Keyword(s):  
Network Analysis ◽  
Computational Approach ◽  
Urban Network ◽  
Agent Based ◽  
Agent Based Modelling ◽  
Existing Problems ◽  
Layered Approach ◽  
Religious Landscape ◽  
Insight Into

AbstractOstia, the ancient port of Rome, had a rich religious landscape. How processional rituals further contributed to this landscape, however, has seen little consideration. This is largely due to a lack of evidence that attests to the routes taken by processional rituals. The present study aims to address existing problems in studying processions by questioning what factors motivated processional movement routes. A novel computational approach that integrates GIS, urban network analysis, and agent-based modelling is introduced. This multi-layered approach is used to question how spectators served as attractors in the creation of a processional landscape using Ostia’s Campo della Magna Mater as a case study. The analysis of these results is subsequently used to gain new insight into how a greater processional landscape was created surrounding the sanctuary of the Magna Mater.

ESR Spectra and Conformations of Alicyclic Free Radicals Produced in Redox Systems

1969 ◽  
Vol 66 (4_6) ◽  
pp. 279-292 ◽  
Author(s):  
C. Corvaja ◽  
M. Brustolon ◽  
G. Giacometti
Keyword(s):  
Free Radicals ◽  
Esr Spectra ◽  
Redox Systems
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