Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2(X = O, S and Y = H, O, F, S, Cl) molecules

2009 ◽  
pp. NA-NA ◽  
Author(s):  
Christos Christodouleas ◽  
Demetrios Xenides ◽  
Theodore E. Simos
Keyword(s):  
Pattern Recognition ◽  
Metric Space ◽  
Electric Properties ◽  
Dft Methods ◽  
Bonding Effect ◽  
Space Approach

scholarly journals A Metric Space Approach on the Molecular vs. Chemical Similarity of Some Analgesic and Euphoric Compounds

2019 ◽  
Author(s):  
Demetrios Xenides ◽  
Dionisia Fostiropoulou ◽  
Dimitrios S Vlachos
Keyword(s):  
Metric Space ◽  
Clinical Findings ◽  
Space Theory ◽  
Chemical Similarity ◽  
Analgesic Drugs ◽  
Structural Indices ◽  
Space Approach

<p>There is a relentless effort on gaining information on the reason why some compounds could cause similar effects though they are or not structural similar. That is the chemical similarity that plays an equally important role and we approach it via metric space theory on a set of analgesic drugs and euphoric compounds. The findings of the present study are in agreement to these obtained via traditional structural indices moreover are in accord with clinical findings.</p>

Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules

2018 ◽  
Vol 118 (17) ◽  
pp. e25666 ◽  
Author(s):  
Marta Chołuj ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak
Keyword(s):  
Electric Properties ◽  
Dft Methods ◽  
Linear And Nonlinear

Similarity Search The Metric Space Approach

2006 ◽  
Author(s):  
Pavel Zezula ◽  
Giuseppe Amato ◽  
Vlastislav Dohnal ◽  
Michal Batko
Keyword(s):  
Metric Space ◽  
Similarity Search ◽  
Space Approach
Sign in / Sign up

Export Citation Format

Share Document