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Volume 1 / 1962 - Volume 131 / 2012
DOI: 10.1007/s00214-012-1151-9
Regular Article
A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes
Samir Meskaldji, Abdellah Zaiter, Lotfi Belkhiri and Abdou Boucekkine
DOI: 10.1007/s00214-012-1158-2
Molecular dynamics investigations of chlorine peroxide dissociation on a neural network ab initio potential energy surface
Anh T. H. Le, Nam H. Vu, Thach S. Dinh, Thi M. Cao and Hung M. Le
DOI: 10.1007/s00214-012-1123-0
O + C2H4 potential energy surface: excited states and biradicals at the multireference level
Aaron C. West, Joseph D. Lynch, Bernhard Sellner, Hans Lischka and William L. Hase, et al.
DOI: 10.1007/s00214-012-1131-0
A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives
Tandabany C. Dinadayalane, Ayorinde Hassan and Jerzy Leszczynski
DOI: 10.1007/s00214-012-1140-z
Computational 19F NMR. 1. General features
Giacomo Saielli, Riccardo Bini and Alessandro Bagno
DOI: 10.1007/s00214-012-1147-5
First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass
Alfonso Pedone, Elisa Gambuzzi, Gianluca Malavasi and Maria Cristina Menziani
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