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Browsing by  AuthorBaerends, EJ

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Showing results 1 to 6 of 6
Article
"Activation of the C-H Bond by Electrophilic Attack: Theoretical Study of the Reaction Mechanism of the Aerobic Oxidation of Alcohols to Aldehydes by the Cu(bipy)(2+)/2,2,6,6-Tetramethylpiperidinyl-1-oxy Cocatalyst System"

, 2009-12

Article
Counterintuitive Coulomb hole around the bond midplaneSCIESCOPUS

JOURNAL OF CHEMICAL PHYSICS, vol. 132, no. 20, page. 204102, 2010-05-28

Article
Electron pair density in the lowest (1)Sigma(+)(u) and (1)Sigma(+)(g) states of H(2)SCIESCOPUS

JOURNAL OF CHEMICAL PHYSICS, vol. 135, no. 7, page. 74111 - 74111, 2011-08-21

Article
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

, 2009-12

Article
O-2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species

, 2009-10

Article
The analog of Koopmans' theorem for virtual Kohn-Sham orbital energies

, 2009-10

1
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