Publications 2001

22R.ZijlstraCharge Separation in the Excited States of Symmetrical Alkenes
Full article in pdf format
Dissertation Rijksuniversiteit Groningen,
promotor prof.dr.B.Feringa, supervisor dr.P.Th.van Duijnen
2001
21F. KootstraTime-Dependent Density Functional Theory for Periodic Systems
Full article in pdf format
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, referent dr.P.L. de Boeij2001
20M.J.L.de Lange, S.Lambrechts, J.J.van Leuken, M.Drabbels, J.Bulthuis, J.G.Snijders, S.StolteOrientation of parity-selected NO and its steric asymmetry in rotational energy transfer collisions
Full article in pdf format
In "Atomic and Molecular Beams, The State of the Art 2000", p 528-542. Ed. R. Campargue, Springer Verlag, Heidelberg2001
19P.L.de Boeij, C.M.J.WijersRole of Wave Functions in Electromagnetism: RAS from GaAs (110)
Full article in pdf format
In "Quantum Optics of Small Structures", p 159-166, Ed. D.Lenstra, T.D.Visser, K.A.H. van Leeuwen, KNAW, Amsterdam2001
18R.van LeeuwenKey concepts of time-dependent density-functional theory
Full article in pdf format
Int. J. Mod. Phys. B 15 , 1969--20232001
17P.L.de Boeij, F.Kootstra, J.G.SnijdersRelativistic effects in the optical response of HgSe usingtime-dependent density-functional theory
Full article in pdf format
Int. J. Quantum Chem. 85, 449-4542001
16T.la Cour Jansen, J.G.Snijders, K.DuppenInteraction induced effects in the nonlinear Raman response of liquid CS2 :A finite field nonequilibrium molecular dynamics approach
Full article in pdf format
J. Chem. Phys. 114, 10910-109212001
15F.Kootstra, P.L.de Boeij, H.Aissa, J.G.SnijdersRelativistic Effects on the Optical Response of InSb by Time-Dependent Density Functional Theory
Full article in pdf format
J. Chem. Phys. 114, 1860-18652001
14F.C.Grozema, R.Telesca, H.T.Jonkman, L. Siebeles, J.G.SnijdersExcited State Polarizabilities of Conjugated Molecules Calculated Using Time Dependent Density Functional Theory
Full article in pdf format
J. Chem. Phys. 115, 10014-100212001
13P.L.de Boeij, F.Kootstra, J.A.Berger, R.van Leeuwen, J.G.SnijdersCurrent density functional theory for optical spectra; a polarization functional
Full article in pdf format
J. Chem. Phys. 115, 1995-19992001
12M.Puranik, S.Umapathy, J.G.Snijders, J.ChandrasekharResonance Raman Studies on the Triplet Excited State of Bromanil :
Experiment and Simulation

Full article in pdf format
J. Chem. Phys. 115, 6106-61142001
11M.Swart, P.Th.van Duijnen, J.G.SnijdersA charge analysis derived from an atomic multipole expansion
Full article in pdf format
J. Comput. Chem. 22, 79-882001
10G.te Velde, F.M.Bickelhaupt, E.J.Baerends, S.J.A.van Gisbergen, C.Fonseca Guerra, J.G.Snijders, T.ZieglerChemistry with ADF
Full article in pdf format
J. Comput. Chem. 22, 931-9672001
9M.Swart, M.van de Bosch, H.J.C.Berendsen, G.W.Canters, J.G.SnijdersDensity functional theory and molecular dynamics results for copper proteins
Full article in pdf format
J. Inorg. Biochem. 86, 4452001
8J.Kongsted, A.Osted, L.Jensen, P.-O.Åstrand, K.V.MikkelsenFrequency-dependent polarizability of boron nitride nanotubes: A theoretical study
Full article in pdf format
J. Phys. Chem B 105, 10243-10248.2001
7M.Puranik, J.Chandrasekhar, J.G.Snijders, S.UmapathyTime-Resolved resonance Raman and Density Functional Studies on the ground and triplet excited state of tetrabromo-p-benzoquinone
Full article in pdf format
J. Phys. Chem. A 105, 10562-105692001
6R.W.J.Zijlstra, F.C.Grozema, M.Swart, B.L.Feringa, P.Th.van Duijnen Solvent induced charge separation in the excited states of symmetrical ethylene:
A Direct Reaction Field study

Full article in pdf format
J. Phys. Chem. A 105, 3583-35902001
5N.E. Dahlen, R.van LeeuwenDouble ionization of a two-electron system in the time-dependent extended Hartree-Fock approximation
Full article in pdf format
Phys. Rev. A 64, 023405, 1-72001
4R.Telesca, H.Bolink, S.Yunoki, G.Hadziioannou, P.Th.van Duijnen, H.T.Jonkman, J.G.Snijders, G.A.SawatzkyA Density Functional Study of the Evolution of the Electronic Structure of Oligomers of Thiophene
Towards a Model Hamiltonian

Full article in pdf format
Phys. Rev. B 63, 155112, 1-112001
3L.Hozoi, A.H.de Vries, R.BroerX-ray Spectroscopy at the Mn K-edge in LaMnO3; An Ab-initio study
Full article in pdf format
Phys. Rev. B 64, 165104, 1-42001
2P.S.Bagus, R.Broer, W.A.de Jong, W.C.Nieuwpoort, F.Parmigiani, L.SangalettiReply to Comment by Taguchi et al. on "Atomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals"
Full article in pdf format
Phys. Rev. Lett. 86, 36932001
1C.M.J.Wijers, P.L.de BoeijNonlocality and Discrete Cellular Methods:
Theory

Full article in pdf format
Physica B 305, 220-2322001