Protonation effect on the electronic properties of 2-pyridone monomer, dimer and its water clusters: A theoretical study

2014 ◽  
Vol 140 (2) ◽  
pp. 024315 ◽  
Author(s):  
Behnaz Saed ◽  
Reza Omidyan
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Water Clusters ◽  
Protonation Effect

Structural, vibrational and electronic properties of α′-Ga2S3 under compression

2021 ◽  
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Low Pressure ◽  
Electron Pairs ◽  
System P ◽  
Pressure Phase

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

The diverse electronic properties of C4N3monolayer under biaxial compressive strain: a theoretical study

2016 ◽  
Vol 49 (29) ◽  
pp. 295301 ◽  
Author(s):  
Haiping Wu ◽  
Yuzhen Liu ◽  
Erjun Kan ◽  
Yanming Ma ◽  
Wenjie Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Compressive Strain

Theoretical study of the protolytic dissociation of HCl in water clusters

2001 ◽  
Vol 115 (1) ◽  
pp. 349-356 ◽  
Author(s):  
Anne Milet ◽  
Cezary Struniewicz ◽  
Robert Moszynski ◽  
Paul E. S. Wormer
Keyword(s):  
Theoretical Study ◽  
Water Clusters
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