Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell

2015 ◽  
Vol 17 (44) ◽  
pp. 29880-29890 ◽  
Author(s):  
Géza Fogarasi ◽  
Péter G. Szalay
Keyword(s):  
Binding Sites ◽  
Quantum Chemical ◽  
Hydration Shell ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
First Hydration Shell

A detailed quantum chemical investigation was undertaken to obtain the structure and energetics of cytosine hydrates Cyt·nH2O, with n = 1 to 7 based on MP2(fc)/aug-cc-pVDZ calculations.

Photo-redox coupled Co-pincer complexes for efficient decarbonylation of aryl carbonyls: A quantum chemical investigation

2021 ◽  
Vol 507 ◽  
pp. 111553
Author(s):  
Animesh Chowdhury ◽  
Santu Biswas ◽  
Sourav Ghoshal ◽  
Anup Pramanik ◽  
Pranab Sarkar
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Pincer Complexes ◽  
Quantum Chemical Investigation
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