Publications 2007

20Rob KloosterDensity matrix functional theory
Full article in pdf format
Colloquium, Rijksuniversiteit Groningen, supervisor dr.R. van Leeuwen2007
19Yongqin Wei, Kechen Wu, Ria Broer, Botao Zhuang, Yunfang YuA Polymeric Cobalt Compound [Co(DCNT)(H2O)]n with Novel Topology: Synthesis, Structure, Luminescence, and Magnetic Property
Full article in pdf format
Inorg. Chem. Comm. 10 910-9132007
18Yunfang Yu, Yongqin Wei, Ria Broer and Kechen WuSelf-assembly of novel supramolecular silver(I) compound based on mixed ligands bipy/TST3-, H3TST=2,4,6-tris (4-sulfophenylamino)-1,3,5-triazine
Full article in pdf format
Inorganic Chemistry Communications 10, 1289-12932007
17Aymeric Sadoc and Ria Broer, Coen de GraafThe role of charge transfer configurations in LaMnO3, CaMnO3 and CaFeO3
Full article in pdf format
J. Chem. Phys. 126, 1347092007
16Piet Th. van Duijnen, Shannon N. Greene, and Nigel G. J. RichardsTime-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]- in aqueous solution
Full article in pdf format
J. Chem. Phys. 127, 0451052007
15P. Romaniello and P. L. de BoeijRelativistic two-component formulation of time-dependent current-density functional theory: Application to the linear response of solids
Full article in pdf format
J. Chem. Phys. 127, 1741112007
14Kollmar, C. & Filatov, M.Optimized effective potential method: Is it possible to obtain an accurate representation of the response function for finite orbital basis sets?
Full article in pdf format
Journal of Chemical Physics 127 (11) art. 1141042007
13Filatov, M. On the calculation of Mossbauer isomer shift
Full article in pdf format
Journal of Chemical Physics 127 (8) art. 0841012007
12Moreira, I.P.R., Costa, R., Filatov, M. & Illas, F.Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory: Magnetic coupling in Cu binuclear complexes
Full article in pdf format
Journal of Chemical Theory and Computation 3 (3) pp. 764-7742007
11Milan Remko, Piet Th. Van Duijnen and Claus-Wilhelm von der LiethStructure and stability of Li(I) and Na(I) - Carboxylate, sulfate and phosphate complexes
Full article in pdf format
Journal of Molecular Structure: THEOCHEM 814 119-1252007
10Eugene S. Kadantsev, Rob Klooster, Paul L. de Boeij and Tom ZieglerThe Formulation and Implementation of Analytic Energy Gradients for Periodic Density Functional Calculations with STO/NAO Bloch Basis Set
Full article in pdf format
Molecular Physics2007
9J.A. Berger, P.L. de Boeij, and R. van LeeuwenAnalysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors
Full article in pdf format
Phys. Rev. B 75, 0351162007
8Aymeric Sadoc, Coen de Graaf, and Ria BroerQuantum chemical study of the nature of the ground state and the pressure-induced spin transition in CaFeO3
Full article in pdf format
Phys. Rev. B 75, 1651162007
7Daniele Fausti, Tom T. A. Lummen, Cosmina Angelescu, Roberto Macovez, Javier Luzon, Ria Broer, Petra Rudolf, and Paul H.M. van Loosdrecht, Natalia Tristan and Bernd Büchner, Sander van Smaalen, Angela Möller, Gerd Meyer, and Timo TaetzSymmetry disquisition on the TiOX phase diagram
Full article in pdf format
Phys. Rev. B. 75 2451142007
6Michael Mundt, Stephan Kümmel, Robert van Leeuwen, Paul-Gerhard ReinhardViolation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation
Full article in pdf format
PHYSICAL REVIEW A 75, 0505012007
5O. Butriy, H. Ebadi, P. L. de Boeij, R. van Leeuwen, and E. K. U. GrossMulticomponent density-functional theory for time-dependent systems
Full article in pdf format
Physical Review A 76, 0525142007
4Roberto Macovez, Javier Luzon, Joachim Schiessling, Aymeric Sadoc, Lisbeth Kjeldgaard, Sander van Smaalen, Daniele Fausti, Paul H. M. van Loosdrecht, Ria Broer, and Petra RudolfHybridization, superexchange, and competing magnetoelastic interactions in TiOBr
Full article in pdf format
PHYSICAL REVIEW B 76 (20)2007
3M. Bonitz, K. Balzer, and R. van LeeuwenInvariance of the Kohn center-of-mass mode in a conserving theory
Full article in pdf format
Physical Review B 76, 0453412007
2Nils Erik Dahlen and Robert van LeeuwenSolving the Kadanoff-Baym Equations for Inhomogeneous Systems:
Application to Atoms and Molecules

Full article in pdf format
Physical Review Letters 98, 1530042007
1Filatov, M. & Dyall, K.G.On the convergence of the normalized elimination of the small component (NESC) method
Full article in pdf format
Theoretical Chemistry Accounts 117 (3) 333-3382007