scholarly journals The ab initio study and NBO interpretation of solvent effects on the structural stability and the chemical reactivity of penicillin-V conformations

2017 ◽  
Vol 10 ◽  
pp. S2327-S2334 ◽  
Author(s):  
Ali Akbar Salari ◽  
Mostafa Talebi Tari ◽  
Maziar Noei ◽  
Arezoo Tahan
Keyword(s):  
Ab Initio ◽  
Structural Stability ◽  
Solvent Effects ◽  
Chemical Reactivity ◽  
Ab Initio Study ◽  
Penicillin V ◽  
Nbo Interpretation

Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement

2020 ◽  
Vol 45 (46) ◽  
pp. 25065-25074
Author(s):  
Prayoonsak Pluengphon ◽  
Prutthipong Tsuppayakorn-aek ◽  
Burapat Inceesungvorn ◽  
Thiti Bovornratanaraks
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Structural Stability ◽  
Ab Initio Study

scholarly journals Ab Initio Study of Magnetic Structure and Chemical Reactivity of Cr2O3and Its (0001) Surface

2000 ◽  
Vol 104 (26) ◽  
pp. 6195-6201 ◽  
Author(s):  
Jason A. Cline ◽  
Angeliki A. Rigos ◽  
Tomás A. Arias
Keyword(s):  
Ab Initio ◽  
Magnetic Structure ◽  
Chemical Reactivity ◽  
Ab Initio Study
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