scholarly journals Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes

2013 ◽  
Vol 138 (12) ◽  
pp. 124112 ◽  
Author(s):  
S. Laricchia ◽  
E. Fabiano ◽  
F. Della Sala
2009 ◽  
Vol 11 (33) ◽  
pp. 7324 ◽  
Author(s):  
Artem A. Bakulin ◽  
Sergey A. Zapunidy ◽  
Maxim S. Pshenichnikov ◽  
Paul H.M. van Loosdrecht ◽  
Dmitry Yu. Paraschuk

2008 ◽  
Vol 112 (44) ◽  
pp. 13730-13737 ◽  
Author(s):  
Artem A. Bakulin ◽  
Dmitry S. Martyanov ◽  
Dmitry Yu. Paraschuk ◽  
Maxim S. Pshenichnikov ◽  
Paul H. M. van Loosdrecht

1984 ◽  
Vol 26 (2-3) ◽  
pp. 131-140 ◽  
Author(s):  
V. Wintgens ◽  
J. Pouliquen ◽  
M. Simalty ◽  
J. Kossanyi ◽  
F.K. Justesen ◽  
...  

1987 ◽  
Vol 28 ◽  
pp. 289-299 ◽  
Author(s):  
Pierre P. Infelta ◽  
Renata Graglia ◽  
Claudio Minero ◽  
Ezio Pelizzetti

1994 ◽  
Vol 01 (04) ◽  
pp. 469-472 ◽  
Author(s):  
R.J. COLE ◽  
P. WEIGHTMAN

A recently developed potential model facilitates the separation of initial and final state contributions to chemical shifts in terms of ground state charge transfer and differences in core hole screening charge. The model is applied to the free atom to elemental solid shifts of the elements Na, Mg, Si, and Zn.


2008 ◽  
Vol 93 (22) ◽  
pp. 223302 ◽  
Author(s):  
I. Haeldermans ◽  
K. Vandewal ◽  
W. D. Oosterbaan ◽  
A. Gadisa ◽  
J. D’Haen ◽  
...  

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