scholarly journals A general quantum chemical approach to study the locally perturbed periodic systems: A new development of the ab initio crystal elongation method

1995 ◽  
Vol 103 (2) ◽  
pp. 663-675 ◽  
Author(s):  
Masaki Mitani ◽  
Akira Imamura
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Periodic Systems ◽  
General Quantum ◽  
Elongation Method ◽  
Chemical Approach ◽  
New Development ◽  
Quantum Chemical Approach ◽  
Perturbed Periodic

Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

2009 ◽  
Vol 131 (5) ◽  
pp. 054310 ◽  
Author(s):  
Anant D. Kulkarni ◽  
Dhurba Rai ◽  
Libero J. Bartolotti ◽  
Rajeev K. Pathak
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Chemical Approach ◽  
Quantum Chemical Approach

Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

2011 ◽  
Vol 47 (2) ◽  
pp. 137-149
Author(s):  
V. I. Pokhmurs’kyi ◽  
S. A. Kornii ◽  
V. I. Kopylets’
Keyword(s):  
Quantum Chemical ◽  
Metals And Alloys ◽  
Chemical Approach ◽  
Quantum Chemical Approach
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