Publications 2004

27Paul. S. Bagus, R. Broer, and Eugene S. IltonA New Near Degeneracy Effect For Photoemission In Transition Metals
Full article in pdf format
Chem. Phys. Lett. 394 (1-3): 150-1542004
26M. van Faassen, L. Jensen, J. A. Berger, P. L. de BoeijSize-scaling of the polarizability of tubular fullerenes investigated with time-dependent (current)-density-functional theory
Full article in pdf format
Chemical Physics Letters 395 (4-6): 274-2782004
25Elfi Kraka, Josep Anglada, Angelica Hjerpe, Michael Filatov and Dieter Cremerm-Benzyne and bicyclo[3.1.0]hexatriene – which isomer is more stable? – a quantum chemical investigation
Full article in pdf format
Chemical Physics Letters, Volume 348, Pages 115-1252004
24T. Kreibich, R.van Leeuwen and E.K.U. GrossTime-dependent variational approach to molecules in strong laser fields
Full article in pdf format
Chemical Physics, vol.304, p.183-2022004
23Michael Filatov and Dieter CremerRevision of the Dissociation Energies of Mercury Chalcogenides - Unusual Types of Mercury Bonding
Full article in pdf format
ChemPhysChem 5, 1547 – 15572004
22L.JensenModelling of optical response properties: Application to nanostructures
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotores prof.dr. J. Knoester, prof.dr.ing. P. Th. van Duijnen2004
21R.-H. Xie, Q.Rao, L.JensenOptical nonlinearities of fullerenes and carbon nanotubes
in "Encyclopedia of Nanoscience and Nanotechnology", American Scientific Publisher; Vol 8, 67-992004
20R.van Leeuwen and N.E. DahlenConserving approximations in nonequilibrium Green function and density functional theory.
Full article in pdf format
In: "The Electron Liquid Model in Condensed Matter Physics", Volume 157 of the International School of Physics "Enrico Fermi"; Edited by: G.F. Giuliani and G. Vignale2004
19Nils Erik Dahlen and Ulf von BarthVariational second-order Møller-Plesset theory based on the Luttinger-Ward functional
Full article in pdf format
J. Chem. Phys. 120 (15)2004
18C.de Graaf , L.Hozoi and R.BroerMagnetic interactions in calcium and sodium ladder vanadates
Full article in pdf format
J. Chem. Phys. 120 (2), 961-9672004
17M.van Faassen and P.L.de BoeijErratum: Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional
Full article in pdf format
J. Chem. Phys. 120 (24): 11967-119672004
16M.van Faassen and P.L.de BoeijExcitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional
Full article in pdf format
J. Chem. Phys. 120, 8353-83632004
15M. van den Bosch, M. Swart, W.F. van Gunsteren and G.W. CantersSimulation of the Substrate Cavity Dynamics of Quercetinase
Full article in pdf format
J. Mol. Biol.,344, p. 725-7382004
14B.Rizzuti, M.Swart, L.Sportelli, R.GuzziActive site modeling in copper azurin molecular dynamics simulations
Full article in pdf format
J. Mol. Mod. 10, 25-312004
13L.Jensen, P.-O.Åstrand, K.V.MikkelsenThe Static Polarizability and Second Hyperpolarizability of Fullerenes and Carbon Nanotubes
Full article in pdf format
J. Phys. Chem. A, ASAP Article2004
12F.C. Grozema, P. Th. van Duijnen, L.D.A. Siebbeles, A. Goossens, S.W. de LeeuwElectronic structure of thienylene vinylene oligomers: singlet excited sates, triplet excited states, cations, and dications
Full article in pdf format
J. Phys. Chem. B, 108, 16139-161462004
11L.Jensen, P.-O.Åstrand, K.V.MikkelsenMicroscopic and Macroscopic Polarization in C60 Fullerene Clusters as Calculated by an Electrostatic Interaction Model
Full article in pdf format
J. Phys. Chem. B, 108(24) 8226-82332004
10M.Swart, J.G.Snijders, P.Th.van DuijnenPolarizabilities of amino acid residues
Full article in pdf format
JCSME 4 (2004) 419-4252004
9Michael Filatov and Dieter CremerCalculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects
Full article in pdf format
Journal of chemical physics 120, 242004
8M.van Faassen and P.L.de BoeijExcitation energies of π-conjugated oligomers within time-dependent current-density functional theory
Full article in pdf format
Journal of Chemical Physics 121 (21): 10707-107142004
7Michael Filatov and Dieter CremerRelativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory
Full article in pdf format
Journal of chemical physics 121, 122004
6Rob KloosterApplication of time-dependent current-density-functional theory to excitations in atoms
Full article in pdf format
Master Thesis Theoretical Chemistry, Rijksuniversiteit Groningen, supervisors dr.ir.P.L.de Boeij and dr. R. van Leeuwen2004
5R. Gómez-Abal, O. Ney, K. Satitkovitchai, W. HübnerAll-Optical Subpicosecond Magnetic Switching in NiO(001)
Full article in pdf format
Phys. Rev. Lett. 92, 227402 (2004)2004
4R.van LeeuwenFirst-principles approach to the electron-phonon interaction
Full article in pdf format
Physical Review B 69, 1151102004
3Nils Erik Dahlen and Ulf von BarthVariational energy functionals tested on atoms
Full article in pdf format
Physical Review B 69, 1951022004
2C. de Graaf, C. Sousa, R. BroerAb initio study of the charge order and Zener polaron formation in half doped manganites
Full article in pdf format
Physical Review B 70, 2351042004
1M.Swart, J.G.SnijdersErratum: Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections
Full article in pdf format
Theor. Chem. Acc. 111 (2004) p. 56-562004