Ab initio quantum mechanical calculations of p Kas of isolated molecules and molecules undergoing chemical reactions: p Ka of acetic acid during α-proton abstraction

1999 ◽  
Vol 1 (24) ◽  
pp. 5643-5647 ◽  
Author(s):  
Mikael Peräkylä
Keyword(s):  
Acetic Acid ◽  
Ab Initio ◽  
Chemical Reactions ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Proton Abstraction ◽  
Isolated Molecules

N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

2020 ◽  
Vol 8 (15) ◽  
pp. 5239-5247 ◽  
Author(s):  
Giulio Di Palma ◽  
Francesco Silvio Gentile ◽  
Valentina Lacivita ◽  
William C. Mackrodt ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Quantum Mechanical Calculations ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Defects ◽  
Positively Charged ◽  
Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

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