Publications 2008

14Aymeric Sadoc, Ria Broer, Coen de GraafCASSCF study of the relation between the Fe charge and the Mössbauer isomer shift
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Chemical Physics Letters 454, 196-2002008
13Cremer, D., Kraka, E. & Filatov, M.Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory
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Chemphyschem 9 (17) pp. 2510-25212008
12Olena O. ButriyElectron-nuclear coupling in time-dependent multicomponent density functional theory
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Dissertation
Promotor: prof. dr. R. Broer Copromotores: dr. ir. P. L. de Boeij dr. R. van Leeuwen
2008
11Aymeric Gaël Jocelyn SadocCharge disproportionation in transition metal oxides
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Dissertation
Promotores: prof. dr. R. Broer and prof. C. de Graaf
2008
10A. Sadoc, C. de Graaf, R. BroerEmbedded Cluster Approach: 3d Perovskite Oxides
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Encyclopedia of Materials: Science and Technology, p. 1 - 62008
9Duijnen, P.Th.van, Swart M. and Jensen L.The discrete reaction field approach for calculating solvent effects
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In: Solvation effects on molecules and biomolecules, S. Canuto, Editor. Springer. p. 39-1032008
8Paul. S. Bagus, R. Broer and Eugene S. IltonAtomic Near-Degeneracy For Photoemission: Generality of 4f Excitations
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J. El. Spctr. Rel. Phen. 165, 46-492008
7Havenith, Remco W.A.; Wijs, Gilles A. de; Attema, Jisk J.; Niermann, Natascha; Speller, Sylvia; Groot, Robert A. deTheoretical Study of the Stable Radicals Galvinoxyl, Azagalvinoxyl and Wurster's Blue Perchlorate in the Solid State
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J. Phys. Chem. A, 112, 7734-77382008
6Javier Luzon, Miguel Castro, Esther J. M. Vertelman, Regis Y. N. Gengler, Petra J. van Koningsbruggen, Olga Molodtsova, Martin Knupfer, Petra Rudolf, Paul H. M. van Loosdrecht, and Ria BroerPrediction of the Equilibrium Structures and Photomagnetic Properties of the Prussian Blue Analogue RbMn[Fe(CN)6] by Density Functional Theory
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J. Phys. Chem. A, Vol. 112, No. 25, 5742-57482008
5Kollmar, C. & Filatov, M.The role of orbital products in the optimized effective potential method
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Journal of Chemical Physics 128 (6) art. 0641012008
4Reshmi Kurian and Michael FilatovDFT approach to the calculation of Mosssbauer isomer shifts
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Journal of Chemical Theory and Computation 4 (2) pp. 278-2852008
3Kazaryan, A., Heuver, J. & Filatov, M.Excitation energies from spin-restricted ensemble-referenced Kohn-Sham method: A state-average approach
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Journal of Physical Chemistry A 112 (50) pp. 12980-129882008
2Danovich, D. & Filatov, M.No-pair bonding in coinage metal dimers
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Journal of Physical Chemistry A 112 (50) pp. 12995-130012008
1Yunfang Yu, Yongqin Wei, Ria Broer, Rongjian Sa and Kechen WuMononuclear, trinuclear, and hetero-trinuclear supramolecular complexes containing a new tri-sulfonate ligand and cobalt(II)/copper(II)-(1,10-phenanthroline)2 building blocks
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Journal of Solid State Chemistry 181, 539-5512008