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Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations
Frank Neese, Alexander Wolf, Timo Fleig, Markus Reiher, Bernd A. Heß (2005). Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations. The Journal of Chemical Physics, 122(20), DOI: 10.1063/1.1904589.
Article381 days agoZero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods
J.-B. Rota, Stefan Knecht, Timo Fleig, Dmitry Ganyushin, Trond Saue, Frank Neese, Hélène Bolvin (2011). Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods. The Journal of Chemical Physics, 135(11), DOI: 10.1063/1.3636084.
Article381 days ago