Ab-initio quantum mechanical calculations of water-rock interactions; adsorption and hydrolysis reactions

1990 ◽  
Vol 290 (3) ◽  
pp. 263-295 ◽  
Author(s):  
A. C. Lasaga ◽  
G. V. Gibbs
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Hydrolysis Reactions

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.

Ab initio quantum-mechanical calculations of the propagation enthalpies for the radical and anionic polymerizations of formaldehyde and methanimine

1994 ◽  
Vol 3 (1) ◽  
pp. 255-269 ◽  
Author(s):  
Michel Sana ◽  
Georges Leroy ◽  
Jean-Pierre Dewispelaere ◽  
Claude Wilante ◽  
Jacques Penelle
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations
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