Vinylidene-acetylene cation isomerization investigated by large scale ab initio calculations

2006 ◽  
Vol 124 (21) ◽  
pp. 214305 ◽  
Author(s):  
Séverine Boyé-Péronne ◽  
Dolores Gauyacq ◽  
Jacques Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

Revisiting Mulliken’s Concepts about Rydberg States and Rydberg−Valence Interactions from Large-Scale Ab Initio Calculations on the Acetylene Molecule†

2009 ◽  
Vol 113 (47) ◽  
pp. 13210-13220 ◽  
Author(s):  
Fabrice Laruelle ◽  
Séverine Boyé-Péronne ◽  
Dolores Gauyacq ◽  
Jacques Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Rydberg States ◽  
Acetylene Molecule

scholarly journals Large-scale ab initio calculations based on three levels of parallelization

2008 ◽  
Vol 42 (2) ◽  
pp. 329-336 ◽  
Author(s):  
François Bottin ◽  
Stéphane Leroux ◽  
Andrew Knyazev ◽  
Gilles Zérah
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations

2011 ◽  
pp. 149-158
Author(s):  
W. G. Schmidt ◽  
S. Wippermann ◽  
E. Rauls ◽  
U. Gerstmann ◽  
S. Sanna ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Optical Response

Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations

2014 ◽  
Vol 136 (45) ◽  
pp. 15977-15991 ◽  
Author(s):  
Jakub Chalupský ◽  
Tibor András Rokob ◽  
Yuki Kurashige ◽  
Takeshi Yanai ◽  
Edward I. Solomon ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Active Site ◽  
Large Scale ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Δ9 Desaturase

SF6: large scale AB initio calculations and the assignment of the photoelectron spectrum

1979 ◽  
Vol 63 (1) ◽  
pp. 65-68 ◽  
Author(s):  
W. Von Niessen ◽  
W.P. Kraemer ◽  
G.H.F. Diercksen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Photoelectron Spectrum
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