Browsing by Subject Ab initio

Showing results 1 to 7 of 7
Issue DateTitleAuthor(s)
2003Ab initio Simulations of Fe-based Ferric WheelsPostnikov, Andrei; Kortus, Jens; Bluegel, Stefan
2000Calculations of Perovskite Surface RelaxationHeifets, E.; Kotominc, E.A.; Eglitisc, R.I.; Cohen, Ronald E.
2010Electronic structure of RScO 3 from x-ray spectroscopies and first-principles calculationsDerks, Christine; Raekers, M.; Neumann, Manfred; Kuepper, Karsten ; Postnikov, Andree; Uecker, Reinhard
2006Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the “ferric star” single molecule magnetTakacs, A. F.; Neumann, Manfred; Postnikov, Andrei; Kuepper, Karsten ; Scheurer, Andreas; Sperner, Stefan; Saalfrank, Rolf W.; Prince, Kevin C.
1998First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3Eglitis, Roberts I.; Kotomin, Eugene A.; Postnikov, Andrei; Christensen, N. E.; Borstel, G.
1998LAPW vs. LMTO full-potential simulations and anharmonic dynamics of KNbO3Postnikov, A. V.; Borstel, G.
1994Theoretical study of a Fe15 cluster by means of the TB-LMTO methodAyuela, A.; Lammers, U.; Borstel, G.