scholarly journals Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules

1998 ◽  
Vol 109 (24) ◽  
pp. 10657-10668 ◽  
Author(s):  
S. J. A. van Gisbergen ◽  
J. G. Snijders ◽  
E. J. Baerends
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Frequency Dependent

scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

Density functional calculations of the hyperpolarisabilities of small molecules

1999 ◽  
Vol 303 (3-4) ◽  
pp. 391-398 ◽  
Author(s):  
Aron J. Cohen ◽  
Nicholas C. Handy ◽  
David J. Tozer
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional
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