Density functional computations of Rh(I)-catalysed hydroacylation of acetic aldehyde and ethene

2008 ◽  
Vol 34 (5) ◽  
pp. 515-523 ◽  
Author(s):  
Fen Wang ◽  
Qingxi Meng ◽  
Ming Li
Keyword(s):  
Density Functional ◽  
Acetic Aldehyde ◽  
Density Functional Computations

Comment on “a generalized fast multipole approach for Hartree-Fock and density functional computations”

1996 ◽  
Vol 248 (5-6) ◽  
pp. 482-483 ◽  
Author(s):  
Christopher A. White ◽  
Benny G. Johnson ◽  
Peter M.W. Gill ◽  
Martin Head-Gordon
Keyword(s):  
Density Functional ◽  
Fast Multipole ◽  
Hartree Fock ◽  
Density Functional Computations

Mixed-metal effects on ultra-incompressible metal diborides: Density functional computations

2010 ◽  
Vol 494 (1-3) ◽  
pp. 31-36 ◽  
Author(s):  
Fei Lin ◽  
Kechen Wu ◽  
Jiangang He ◽  
Rongjian Sa ◽  
Qiaohong Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Mixed Metal ◽  
Metal Diborides ◽  
Density Functional Computations

Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations

1998 ◽  
Vol 109 (23) ◽  
pp. 10244-10254 ◽  
Author(s):  
Carlo Adamo ◽  
Robert Subra ◽  
Andrea Di Matteo ◽  
Vincenzo Barone
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Phenoxyl Radicals ◽  
Density Functional Computations

Core-level shifts from density-functional computations

1993 ◽  
Vol 47 (19) ◽  
pp. 12992-12994 ◽  
Author(s):  
Luca Pedocchi ◽  
Nino Russo ◽  
Dennis R. Salahub
Keyword(s):  
Density Functional ◽  
Core Level ◽  
Level Shifts ◽  
Density Functional Computations
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