bibliography of jaap g. snijders 1977–2005: list of publications

Bibliography of Jaap G. Snijders1977–2005List of Publications

Published online 23 May 2006 in Wiley InterScience (www.interscience.wiley.com).DOI 10.1002/qua.21092

Ronde, H.; Snijders, J. G. The position of the tetroxovanadiums (VO43-) charge-transfer transition as afunction of the vanadium–oxygen distance; Chem Phys Lett 1977, 50, 282.

Snijders, J. G.; Baerends, E. J. A non-parametrized pseudopotential scheme adapted to the Hartree–Fock–Slater model; Mol Phys 1977, 33, 1651.

Snijders, J. G.; Baerends, E. J. A perturbation theory approach to relativistic calculations. I. Atoms; Mol Phys1978, 36, 1789.

Snijders, J. G. Relativity and pseudopotentials in the Hartree–Fock–Slater method; Vrije University: Amster-dam, the Netherlands, 1979; p 137.

Snijders, J. G.; Baerends, E. J.; Ros, P. A perturbation theory approach to relativistic calculations. II. Molecules;Mol Phys 1979, 38, 1909.

Geurts, P. J. M.; Gosselink, J. W.; Van der Avoird, A.; Baerends, E. J.; Snijders, J. G. Hartree–Fock–Slater–LCAO calculations on [Fe4S4(SH)4]0,2-,3-: a model for the 4-iron active site in high-potential iron protein andferredoxin; Chem Phys 1980, 46, 133.

Jonkers, G.; De Lange, C. A.; Snijders, J. G. Effects of relativity in the helium(He I) photoelectron spectroscopyof the transient species tellurium(II) chloride and tellurium(II) bromide; Chem Phys 1980, 50, 11.

Ros, P.; Snijders, J. G.; Ziegler, T. Relativistic effects on deformation densities; Chem Phys Lett 1980, 69, 297.

Snijders, J. G.; Pyykko, P. Is the relativistic contraction of bond lengths an orbital-contraction effect; ChemPhys Lett 1980, 75, 5.

Ziegler, T.; Snijders, J. G.; Baerends, E. J. Relativistic effects on bonding; Int J Quantum Chem 1980, S14, 393.

Ziegler, T.; Snijders, J. G.; Baerends, E. J. On the origin of relativistic bond contraction; Chem Phys Lett 1980,75, 1.

International Journal of Quantum Chemistry, Vol 106, 2412–2421 (2006)© 2006 Wiley Periodicals, Inc.

Pyykkoe, P.; Snijders, J. G.; Baerends, E. J. On the effect of d orbitals on relativistic bond-length contractions;Chem Phys Lett 1981, 83, 432.

Snijders, J. G.; Vernooijs, P.; Baerends, E. J. Roothaan–Hartree–Fock–Slater atomic wave functions. Single-zeta, double-zeta, and extended Slater-type basis sets for francium-87 to lawrencium-103; At Data Nucl DataTables 1981, 26, 483.

Ziegler, T.; Snijders, J. G.; Baerends, E. J. Relativistic effects on bonding; J Chem Phys 1981, 74, 1271.

Burnell, E. E.; De Lange, C. A.; Snijders, J. G. Nuclear magnetic resonance study of hydrogen, hydrogendeuterium, and deuterium in nematic solvents; Phys Rev A At Mol Opt Phys 1982, 25, 2339.

Dyke, J. M.; Morris, A.; Ridha, A. M. A.; Snijders, J. G. Gas-phase high-temperature photoelectron spectros-copy: the tin monoxide molecule; Chem Phys 1982, 67, 245.

Egdell, R. G.; Hotokka, M.; Laaksonen, L.; Pyykko, P.; Snijders, J. G. Photoelectron spectra and theirrelativistic interpretation for gaseous bismuth trihalides; Chem Phys 1982, 72, 237.

Jonkers, G.; De Lange, C. A.; Snijders, J. G. Effects of relativity in the He(I) photoelectron spectrum oftetraiodomethane; Chem Phys 1982, 69, 109.

Jonkers, G.; Van der Kerk, S. M.; Mooyman, R.; De Lange, C. A.; Snijders, J. G. Helium (HeI) photoelectronspectroscopy of tetraiodoethylene (C2I4); Chem Phys 1982, 69, 115.

Snijders, J. G.; Baerends, E. J. The influence of relativity on molecular properties: a review of the relativisticHartree–Fock–Slater method; Electron Distrib Chem Bond [Proc Symp] 1982, 111.

Snijders, J. G.; De Lange, C. A.; Burnell, E. E. Vibration–rotation coupling in anisotropic environments: NMRof methanes in liquid crystals; J Chem Phys 1982, 77, 5386.

Jonkers, G.; Van der Kerk, S. M.; Mooyman, R.; De Lange, C. A.; Snijders, J. G. UV photoelectron spectroscopyof transient species: germanium diiodide (GeI2); Chem Phys Lett 1983, 94, 585.

Patey, G. N.; Burnell, E. E.; Snijders, J. G.; De Lange, C. A. Molecular solutes in nematic liquid crystals:orientational order and electric field gradients; Chem Phys Lett 1983, 99, 271.

Snijders, J. G.; De Lange, C. A.; Burnell, E. E. On the orientation mechanism of small molecules inliquid-crystalline environments; Israel J Chem 1983, 23, 269.

Snijders, J. G.; De Lange, C. A.; Burnell, E. E. Vibration–rotation coupling in anisotropic environments. II.Quadrupolar couplings of methanes in liquid crystals; J Chem Phys 1983, 79, 2964.

Snijders, J. G.; Van der Meer, W.; Baerends, E. J.; De Lange, C. A. Hartree–Fock and Hartree–Fock–Slaterelectric field gradients (hydrogen, methane) and their symmetry mode derivatives (methane); J Chem Phys1983, 79, 2970.

Baerends, E. J.; Snijders, J. G.; De Lange, C. A.; Jonkers, G. Application of the Hartree–Fock–Slater method inphotoelectron spectroscopy; Local Density Approx Quantum Chem Solid State Phys Proc Symp 1984, 415.

Barker, P. B.; Van der Est, A. J.; Burnell, E. E.; Patey, G. N.; De Lange, C. A.; Snijders, J. G. NMR of deuteriumin liquid crystal mixtures; Chem Phys Lett 1984, 107, 426.

BIBLIOGRAPHY OF JAAP G. SNIJDERS

VOL. 106, NO. 12 DOI 10.1002/qua INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2413

Dekock, R. L.; Baerends, E. J.; Boerrigter, P. M.; Snijders, J. G. On the nature of the first excited states of theuranyl ion; Chem Phys Lett 1984, 105, 308.

Dyke, J. M.; Josland, G. D.; Snijders, J. G.; Boerrigter, P. M. Ionization energies of the diatomic halogens andinterhalogens studied with relativistic Hartree–Fock–Slater calculations; Chem Phys 1984, 91, 419.

De Lange, C. A.; Snijders, J. G.; Burnell, E. E. On the orientation of small molecules in anisotropic solvents;NATO ASI Ser C Math Phys Sci 1985, 141, 181.

Van der Est, A. J.; Barker, P. B.; Burnell, E. E.; De Lange, C. A.; Snijders, J. G. NMR of methanes in liquidcrystal mixtures; Mol Phys 1985, 56, 161.

Boerrigter, P. M.; Buijse, M. A.; Snijders, J. G. Spin-orbit interaction in the excited states of the dihalogen ionsdiatomic fluorine(1�), diatomic chlorine(1�), and diatomic bromine(1�); Chem Phys 1987, 111, 47.

Burnell, E. E.; Van der Est, A. J.; Patey, G. N.; De Lange, C. A.; Snijders, J. G. NMR of solutes in liquidcrystalline solvents: mechanisms of orientational order; Bull Magn Reson 1987, 9, 4.

Snijders, J. G.; Ravenek, W. The Macintosh in Chemistry; In Inside VAMP (orgaan van de Vereniging vanApple Macintosh Programmeurs), 1987; p 29.

Snijders, J. G.; Ravenek, W. The Macintosh in Chemistry; In Wheels for the Mind (American Apple UniversityConsortium), 1987; p 42.

Boerrigter, P. M.; Baerends, E. J.; Snijders, J. G. A relativistic LCAO Hartree–Fock–Slater investigation of theelectronic structure of the actinocenes M(COT)2, M � thorium, protactinium, uranium, neptunium, andplutonium; Chem Phys 1988, 122, 357.

Boerrigter, P. M.; Snijders, J. G.; Dyke, J. M. A reassignment of the gas-phase photoelectron spectra of theactinide tetrahalides uranium tetrafluoride, uranium tetrachloride, thorium tetrafluoride and thorium tetra-chloride by relativistic Hartree–Fock–Slater calculations; J Electron Spectrosc Relat Phenom 1988, 46, 43.

Holleboom, L. J.; Snijders, J. G.; Baerends, E. J. Natural energy orbitals and the one-particle Green function;Int J Quantum Chem 1988, 34, 289.

Holleboom, L. J.; Snijders, J. G.; Baerends, E. J.; Buijse, M. A. A correlation potential for molecular systemsfrom the single-particle Green function; J Chem Phys 1988, 89, 3638.

Pickup, B. T.; Snijders, J. G. On the exactness of extended Koopmans eigenvalues; Chem Phys Lett 1988, 153,69.

Van der Est, A. J.; Burnell, E. E.; Barnhoorn, J. B. S.; De Lange, C. A.; Snijders, J. G. Acetylene in nematic liquidcrystals: a vibrational analysis of the observed dipolar couplings; J Chem Phys 1988, 89, 4657.

Buijse, M. A.; Baerends, E. J.; Snijders, J. G. Analysis of correlation in terms of exact local potentials:applications to two-electron systems; Phys Rev A At Mol Opt Phys 1989, 40, 4190.

Schwarz, W. H. E.; Van Wezenbeek, E. M.; Baerends, E. J.; Snijders, J. G. The origin of relativistic effects ofatomic orbitals; J Phys B At Mol Opt Phys 1989, 22, 1515.

Ziegler, T.; Baerends, E. J.; Snijders, J. G.; Ravenek, W.; Tschinke, V. Calculation of bond energies incompounds of heavy elements by a quasi-relativistic approach; J Phys Chem 1989, 93, 3050.


2414 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY DOI 10.1002/qua VOL. 106, NO. 12

Ziegler, T.; Nagle, J. K.; Snijders, J. G.; Baerends, E. J. Theoretical study of the electronic structures andabsorption spectra of tetracyanoplatinate (2-) and dithallium tetracyanoplatinate (2-) based on densityfunctional theory including relativistic effects; J Am Chem Soc 1989, 111, 5631.

Ziegler, T.; Snijders, J. G.; Baerends, E. J. Relativistic effects on compounds containing heavy elements. Theinfluence of kinetic energy on chemical bonds; ACS Symp Ser 1989, 394, 322.

Baerends, E. J.; Schwarz, W. H. E.; Schwerdtfeger, P.; Snijders, J. G. Relativistic atomic orbital contractionsand expansions: magnitudes and explanations; J Phys B At Mol Opt Phys 1990, 23, 3225.

Holleboom, L. J.; Snijders, J. G. A comparison between the Moeller–Plesset and Green-function perturbativeapproaches to the calculation of the correlation energy in the many-electron problem; J Chem Phys 1990, 93,5826.

Van Wezenbeek, E. M.; Baerends, E. J.; Snijders, J. G. Relativistic bond lengthening of uranyl ion and uraniumoxide (UO22� and UO2); Theor Chim Acta 1991, 81, 139.

Holleboom, L. J.; Snijders, J. G. Green’s function calculations using non-Hartree–Fock orbitals; Int J QuantumChem 1992, 43, 259.

Nooijen, M.; Snijders, J. G. Coupled cluster approach to the single-particle Green’s function; Int J QuantumChem Quantum Chem Symp 1992, 26, 55.

Nooijen, M.; Snijders, J. G. Coupled cluster Green’s function method: working equations and applications; IntJ Quantum Chem 1993, 48, 15.

Nooijen, M.; Snijders, J. G. Diagrammatic analysis, and application of the coupled-cluster-response approachto ground-state expectation values; Int J Quantum Chem 1993, 47, 3.

Snijders, J. G. Licht Op de Materie; Inaugural address; Vrije Universiteit, 1993.

Taatjes, C. A.; Mastenbroek, J. W. G.; Van den Hoek, G.; Snijders, J. G.; Stolte, S. Polarization-resolved (2 �1) resonance-enhanced multiphoton ionization spectroscopy of trifluoroiodomethane (6s) Rydberg states;J Chem Phys 1993, 98, 4355.

van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic regular two-component Hamiltonians; J Chem Phys1993, 99, 4597.

Snijders, J. G. Licht op Materie. I; Natuur en Techniek, 1994; p 416.

Snijders, J. G. Licht op Materie II; In Natuur en Techniek, 1994; p 466.

Sadlej, A. J.; Snijders, J. G. Spin separation in the regular Hamiltonian approach to solutions of the Diracequation; Chem Phys Lett 1994, 229, 435.

van Leeuwen, R.; van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Exact solutions of regular approximaterelativistic wave equations for hydrogen-like atoms; J Chem Phys 1994, 101, 1272.

van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic total energy using regular approximations; J ChemPhys 1994, 101, 9783.

van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Relativistic Regular Two-ComponentHamiltonians. New Challenges in Computational Quantum Chemistry; Groningen, 1994; p 93.



Faas, S.; Snijders, J. G.; van Lenthe, J. H.; van Lenthe, E.; Baerends, E. J. The ZORA formalism applied to theDirac–Fock equation; Chem Phys Lett 1995, 246, 632.

Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques forComputational Chemistry, METEC-5; Clementi, E.; Corongiu, G., Eds.; STEF: Cagliari, 1995; p 303.

Kroes, G. J.; Snijders, J. G.; Mowrey, R. C. Performance of close-coupled wave packet methods for molecule-corrugated surface scattering; J Chem Phys 1995, 103, 5121.

Kroes, G. J.; Snijders, J. G.; Mowrey, R. C. Performance of a fully close-coupled wave packet method for theH2 � LiF(001) model problem; J Chem Phys 1995, 102, 5512.

Nooijen, M.; Snijders, J. G. Second order many-body perturbation approximations to the coupled clusterGreen’s function; J Chem Phys 1995, 102, 1681.

Sadlej, A. J.; Snijders, J. G.; van Lenthe, E.; Baerends, E. J. Four component regular relativistic Hamiltoniansand the perturbational treatment of Dirac’s equation; J Chem Phys 1995, 102, 1758.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. A density functional theory study of frequency-dependent polarizabilities and van der Waals dispersion coefficients for polyatomic molecules; J Chem Phys1995, 103, 9347.

van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Solving the Dirac equation, using the large component only, ina Dirac-type Slater orbital basis set; Chem Phys Lett 1995, 236, 235.

van Leuken, J. J.; Van Amerom, F. H. W.; Bulthuis, J.; Snijders, J. G.; Stolte, S. Parity-resolved rotationallyinelastic collisions of hexapole state-selected NO (2P1/2; J � 1/2-) with Ar; J Phys Chem 1995, 99, 15573.

Rosa, A.; Ehlers, A. W.; Baerends, E. J.; Snijders, J. G.; te Velde, G. Basis set effects in density functionalcalculations on the metal–ligand and metal–metal bonds of Cr(CO)5-CO and (CO)5Mn-Mn(CO)5; J PhysChem 1996, 100, 5690.

Snijders, J. G.; Sadlej, A. J. Perturbation versus variation treatment of regular relativistic Hamiltonians; ChemPhys Lett 1996, 252, 51.

van Gisbergen, S. J. A.; Osinga, V. P.; Gritsenko, O. V.; van Leeuwen, R.; Snijders, J. G.; Baerends, E. J.Improved density functional theory results for frequency-dependent polarizabilities, by the use of anexchange-correlation potential with correct asymptotic behavior; J Chem Phys 1996, 105, 3142.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Application of time-dependent density functionalresponse theory to Raman scattering; Chem Phys Lett 1996, 259, 599.

van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Construction of the Foldy–Wouthuysen transformation andsolution of the Dirac equation using large components only; J Chem Phys 1996, 105, 2373.

van Lenthe, E.; Snijders, J. G.; Baerends, E. J. The zero-order regular approximation for relativistic effects: theeffect of spin-orbit coupling in closed shell molecules; J Chem Phys 1996, 105, 6505.

van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Relativistic regular two-component Hamil-tonians; Int J Quantum Chem 1996, 57, 281.

van Leuken, J. J.; Bulthuis, J.; Stolte, S.; Snijders, J. G. Steric asymmetry in rotationally inelastic state-resolvedNO–Ar collisions; Chem Phys Lett 1996, 260, 595.



Barysz, M.; Sadlej, A. J.; Snijders, J. G. Nonsingular two/one-component relativistic Hamiltonians accuratethrough arbitrary high order in a2; Int J Quantum Chem 1997, 65, 225.

Biesheuvel, C. A.; ter Steege, D. H. A.; Bulthuis, J.; Janssen, M. H. M.; Snijders, J. G.; Stolte, S. High-resolutionbolometric spectroscopy of NO2 in the region of 13352 cm�1; Chem Phys Lett 1997, 269, 515.

De Groot, M. J.; Bijloo, G. J.; Van Acker, F. A. A.; Fonseca Guerra, C.; Snijders, J. G.; Vermeulen, N. P. E.Extension of a predictive substrate model for human cytochrome P4502D6, Xenobiotica 1997, 27, 357.

Osinga, V. P.; van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Density functional results for isotropic andanisotropic multipole polarizabilities and C6, C7, and C8 van der Waals dispersion coefficients for molecules;J Chem Phys 1997, 106, 5091.

Philipsen, P. H. T.; van Lenthe, E.; Snijders, J. G.; Baerends, E. J. Relativistic calculations on the adsorptionof CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation; Phys Rev BCondens Matter 1997, 56, 13556.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Time-dependent density functional results for thedynamic hyperpolarizability of C60; Phys Rev Lett 1997, 78, 3097.

Biesheuvel, C. A.; Bulthuis, J.; Janssen, M. H. M.; Stolte, S.; Snijders, J. G. High-resolution laser spectroscopyof NO2 just above the X�2A1-A�2B2 conical intersection: transitions of K� � 0 stacks; J Chem Phys 1998,109, 9701.

Champagne, B.; Perpete, E. A.; van Gisbergen, S. J. A.; Baerends, E.-J.; Snijders, J. G.; Soubra-Ghaoui, C.;Robins, K. A.; Kirtman, B. Assessment of conventional density functional schemes for computing thepolarizabilities and hyperpolarizabilities of conjugated oligomers: an ab initio investigation of polyacetylenechains; J Chem Phys 1998, 109, 10489.

De Lange, M. J. L.; van Leuken, J. J.; Drabbels, M. M. J. E.; Bulthuis, J.; Snijders, J. G.; Stolte, S. Directspectroscopic determination of the degree of orientation of parity-selected NO; Chem Phys Lett 1998, 294,332.

Guerra, C. F.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Towards an order-N DFT method; Theor Chem Acc1998, 99, 391.

van Gisbergen, S. J. A.; Kootstra, F.; Schipper, P. R. T.; Gritsenko, O. V.; Snijders, J. G.; Baerends, E. J.Density-functional-theory response-property calculations with accurate exchange-correlation potentials;Phys Rev A At Mol Opt Phys 1998, 57, 2556.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules; J Chem Phys 1998, 109, 10657.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Calculating frequency-dependent hyperpolarizabilitiesusing time-dependent density functional theory; J Chem Phys 1998, 109, 10644.

Champagne, B.; Perpete, E. A.; van Gisbergen, S. J. A.; Baerends, E.-J.; Snijders, J. G.; Soubra-Ghaoui, C.;Robins, K. A.; Kirtman, B. Assessment of conventional density functional schemes for computing thepolarizabilities and hyperpolarizabilities of conjugated oligomers: an ab initio investigation of polyacetylenechains [Erratum to document cited in CA130:125628]; J Chem Phys 1999, 110, 11664.

De Lange, M. J. L.; Drabbels, M.; Griffiths, P. T.; Bulthuis, J.; Stolte, S.; Snijders, J. G. Steric asymmetry instate-resolved NO–Ar collisions; Chem Phys Lett 1999, 313, 491.



Guerra, C. F.; Bickelhaupt, F. M.; Snijders, J. G.; Baerends, E. J. The nature of the hydrogen bond in DNA basepairs: the role of charge transfer and resonance assistance; Chem Eur J 1999, 5, 3581.

Snijders, J. G.; Grant, I. P.; Heijnen, J. J., Eds. Relativistic Effects in Heavy-Element Chemistry and Physics;Proceedings European Research Conference, Acquafredda di Maratea, Italy, 1999.

Jansen, T. L. C.; Rettrup, S.; Sarma, C. R.; Snijders, J. G.; Palmieri, P. On the evaluation of spin-orbit couplingmatrix elements in a spin-adapted basis; Int J Quantum Chem 1999, 73, 23.

Rosa, A.; Baerends, E. J.; van Gisbergen, S. J. A.; van Lenthe, E.; Groeneveld, J. A.; Snijders, J. G. Electronicspectra of M(CO)6 (M � Cr, Mo, W) revisited by a relativistic TDDFT approach; J Am Chem Soc 1999, 121,10356.

Swart, M.; van Duijnen, P. T.; Snijders, J. G. Mean polarizabilities of organic molecules. A comparison ofrestricted Hartree–Fock, density functional theory and direct reaction field results; Theochem 1999, 458, 11.

van Gisbergen, S. J. A.; Groeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. Excitation energies fortransition metal compounds from time-dependent density functional theory. Applications to MnO4-,Ni(CO)4, and Mn2(CO)10; J Phys Chem A 1999, 103, 6835.

van Gisbergen, S. J. A.; Schipper, P. R. T.; Gritsenko, O. V.; Baerends, E. J.; Snijders, J. G.; Champagne, B.;Kirtman, B. Electric field dependence of the exchange-correlation potential in molecular chains; Phys Rev Lett1999, 83, 694.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Implementation of time-dependent density functionalresponse equations; Comput Phys Commun 1999, 118, 119.

van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Calculating frequency-dependent hyperpolarizabilitiesusing time-dependent density functional theory [Erratum to document cited in CA130:130134]; J Chem Phys1999, 111, 6652.

Biesheuvel, C. A.; Bulthuis, J.; Janssen, M. H. M.; Stolte, S.; Snijders, J. G. High-resolution laser spectroscopyof NO2 just above the X�2A1-A�2B2 conical intersection: transitions of K� � 1 stacks; J Chem Phys 2000,112, 3633.

Faas, S.; Snijders, J. G.; van Lenthe, J. H. Ab-initio ZORA calculations; Prog Theor Chem Phys 2000, 2, 251.

Faas, S.; van Lenthe, J. H.; Hennum, A. C.; Snijders, J. G. An ab initio two-component relativistic methodincluding spin-orbit coupling using the regular approximation; J Chem Phys 2000, 113, 4052.

Faas, S.; van Lenthe, J. H.; Snijders, J. G. Regular approximated scalar relativistic correlated ab initio schemes:applications to rare gas dimers; Mol Phys 2000, 98, 1467.

Garnier, L.; Gauthier-Manuel, B.; van der Vegte, E. W.; Snijders, J.; Hadziioannou, G. Covalent bond forceprofile and cleavage in a single polymer chain; J Chem Phys 2000, 113, 2497.

Guerra, C. F.; Bickelhaupt, F. M.; Snijders, J. G.; Baerends, E. J. Hydrogen bonding in DNA base pairs:reconciliation of theory and experiment; J Am Chem Soc 2000, 122, 4117.

Jansen, T. l. C.; Snijders, J. G.; Duppen, K. The third- and fifth-order nonlinear Raman response of liquid CS2calculated using a finite field nonequilibrium molecular dynamics method; J Chem Phys 2000, 113, 307.



Kootstra, F.; de Boeij, P. L.; Snijders, J. G. Application of time-dependent density-functional theory to thedielectric function of various nonmetallic crystals; Phys Rev B Condens Matter Mater Phys 2000, 62, 7071.

Kootstra, F.; de Boeij, P. L.; Snijders, J. G. Efficient real-space approach to time-dependent density functionaltheory for the dielectric response of nonmetallic crystals; J Chem Phys 2000, 112, 6517.

van Lenthe, J. H.; Faas, S.; Snijders, J. G. Gradients in the ab initio scalar zeroth-order regular approximation(ZORA) approach; Chem Phys Lett 2000, 328, 107.

de Boeij, P. L.; Kootstra, F.; Berger, J. A.; van Leeuwen, R.; Snijders, J. G. Current density functional theoryfor optical spectra: a polarization functional; J Chem Phys 2001, 115, 1995.

de Boeij, P. L.; Kootstra, F.; Snijders, J. G. Relativistic effects in the optical response of HgSe by time-dependent density functional theory; Int J Quantum Chem 2001, 85, 449.

De Lange, M. J. L.; Lambrechts, S.; van Leuken, J. J.; Drabbels, M. M. J. E.; Bulthuis, J.; Snijders, J. G.; Stolte,S. Orientation of parity-selected NO and its steric asymmetry in rotational energy transfer collisions, At MolBeams 2001, 529.

Grozema, F. C.; Telesca, R.; Jonkman, H. T.; Siebbeles, L. D. A.; Snijders, J. G. Excited state polarizabilities ofconjugated molecules calculated using time dependent density functional theory; J Chem Phys 2001, 115,10014.

Jansen, T. l. C.; Snijders, J. G.; Duppen, K. Interaction induced effects in the nonlinear Raman response ofliquid CS2: a finite field nonequilibrium molecular dynamics approach; J Chem Phys 2001, 114, 10910.

Kootstra, F.; de Boeij, P. L.; Aissa, H.; Snijders, J. G. Relativistic effects on the optical response of InSb bytime-dependent density-functional theory; J Chem Phys 2001, 114, 1860.

Swart, M.; van de Bosch, M.; Berendsen, H. J. C.; Canters, G. W.; Snijders, J. G. Density functional theory andmolecular dynamics results for copper proteins; J Inorg Biochem 2001, 86, 445.

Puranik, M.; Chandrasekhar, J.; Snijders, J. G.; Umapathy, S. Time-resolved resonance raman and densityfunctional studies on the ground state and short-lived intermediates of tetrabromo-p-benzoquinone; J PhysChem A 2001, 105, 10562.

Puranik, M.; Umapathy, S.; Snijders, J. G.; Chandrasekhar, J. Structure of the triplet excited state of bromanilfrom time-resolved resonance Raman spectra and simulation; J Chem Phys 2001, 115, 6106.

Swart, M.; van Duijnen, P. T.; Snijders, J. G. A charge analysis derived from an atomic multipole expansion;J Comput Chem 2001, 22, 79.

te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.;Ziegler, T. Chemistry with ADF; J Comput Chem 2001, 22, 931.

Telesca, R.; Bolink, H.; Yunoki, S.; Hadziioannou, G.; van Duijnen, P. T.; Snijders, J. G.; Jonkman, H. T.;Sawatzky, G. A. Density-functional study of the evolution of the electronic structure of oligomers ofthiophene: towards a model Hamiltonian; Phys Rev B Condens Matter Mater Phys 2001, 63, 155112/1.

Boeijenga, N. H.; Pugzlys, A.; Jansen, T. l. C.; Snijders, J. G.; Duppen, K. Liquid xenon as an ideal probe formany-body effects in impulsive Raman scattering; J Chem Phys 2002, 117, 1181.



Chen, X. H.; Wu, K. C.; Snijders, J. G.; Lin, C. S. Nonlinear optical properties of tri-nuclear transition metalclusters M-(m-S)s-M� (M � Mo, W; M� � Cu, Ag, Au); Chin Chem Lett 2002, 13, 893.

Groenhof, G.; Lensink, M. F.; Berendsen, H. J. C.; Snijders, J. G.; Mark, A. E. Signal transduction in thephotoactive yellow protein. I. Photon absorption and the isomerization of the chromophore; Proteins 2002,48, 202.

Guerra, C. F.; Bickelhaupt, F. M.; Baerends, E. J.; Snijders, J. G. Tackling DNA with density functional theory:development and application of parallel and order-N DFT methods; Comput Chem (Singapore) 2002, 7, 17.

Hania, P. R.; Telesca, R.; Lucas, L. N.; Pugzlys, A.; Van Esch, J.; Feringa, B. L.; Snijders, J. G.; Duppen, K. Anoptical and theoretical investigation of the ultrafast dynamics of a bisthienylethene-based photochromicswitch; J Phys Chem A 2002, 106, 8498.

Jansen, T. l. C.; Pugzlys, A.; Cringus, G. D.; Snijders, J. G.; Duppen, K. Many-body effects in the stimulatedRaman response of binary mixtures: a comparison between theory and experiment; J Chem Phys 2002, 116,9383.

Jansen, T. l. C.; Swart, M.; Jensen, L.; van Duijnen, P. T.; Snijders, J. G.; Duppen, K. Collision effects in thenonlinear Raman response of liquid carbon disulfide; J Chem Phys 2002, 116, 3277.

Jensen, L.; Swart, M.; van Duijnen, P. T.; Snijders, J. G. Medium perturbations on the molecular polarizabilitycalculated within a localized dipole interaction model; J Chem Phys 2002, 117, 3316.

Jensen, L.; van Duijnen, P. T.; Snijders, J. G.; Chong, D. P. Time-dependent density functional study of thestatic second hyperpolarizability of BB-, NN- and BN-substituted C60; Chem Phys Lett 2002, 359, 524.

Kootstra, F.; de Boeij, P. L.; van Leeuwen, R.; Snijders, J. G. Time-dependent (current) density functionaltheory for periodic systems; Rev Mod Quantum Chem 2002, 2, 1155.

Lin, C.-S.; Wu, K.-C.; Snijders, J. G.; Sa, R.-J.; Chen, X.-H. TDDFT and ab initio study on the quadratichyperpolarizabilities of trans-tetraammineruthenium(II) complexes; Huaxue Xuebao [Acta Chim Sin] 2002,60, 664.

van Faassen, M.; de Boeij, P. L.; van Leeuwen, R.; Berger, J. A.; Snijders, J. G. Ultranonlocality in time-dependent current-density-functional theory: application to conjugated polymers; Phys Rev Lett 2002, 88,186401/1.

Wu, K.; Chen, X.; Snijders, J. G.; Sa, R.; Lin, C.; Zhuang, B. Theoretical studies of nonlinear optical crystalsin metal cluster compounds; J Crystal Growth 2002, 237–239, 663.

Wu, K.; Snijders, J. G.; Lin, C. Reinvestigation of hydrogen bond effects on the polarizability and hyperpo-larizability of urea molecular clusters; J Phys Chem B 2002, 106, 8954.

Chen, X.; Wu, K.; Snijders, J. G.; Lin, C. Electronic structures and nonlinear optical properties of trinucleartransition metal clusters M-(m-S)-M� (M � Mo, W; M� � Cu, Ag, Au); Inorg Chem 2003, 42, 532.

Grozema, F. C.; Telesca, R.; Snijders, J. G.; Siebbeles, L. D. A. Tuning of the excited state properties ofphenylenevinylene oligomers: a time-dependent density functional theory study; J Chem Phys 2003, 118,9441.

Jansen, T. I. C.; Duppen, K.; Snijders, J. G. The finite field approach to the third- and fifth-order Ramanresponse of liquids; Nonlinear Opt Resp Mol Solids Liq 2003; p 151.



Jansen, T. L. C.; Duppen, K.; Snijders, J. G. The effect of induced multipoles on the fifth-order Ramanresponse; Bull Korean Chem Soc 2003, 24, 1102.

Jansen, T. L. C.; Duppen, K.; Snijders, J. G. Close collisions in the two-dimensional Raman response of liquidcarbon disulfide; Phys Rev B Condens Matter Mater Phys 2003, 67, 134206/1.

Jensen, L.; van Duijnen, P. T.; Snijders, J. G. A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution; J Chem Phys 2003, 119, 12998.

Jensen, L.; van Duijnen, P. T.; Snijders, J. G. A discrete solvent reaction field model for calculating molecularlinear response properties in solution; J Chem Phys 2003, 119, 3800.

Jensen, L.; van Duijnen, P. T.; Snijders, J. G. A discrete solvent reaction field model within density functionaltheory; J Chem Phys 2003, 118, 514.

Swart, M.; Snijders, J. G. Accuracy of geometries: influence of basis set, exchange-correlation potential,inclusion of core electrons, and relativistic corrections; Theor Chem Acc 2003, 110, 34.

van Faassen, M.; de Boeij, P. L.; van Leeuwen, R.; Berger, J. A.; Snijders, J. G. Application of time-dependentcurrent-density-functional theory to nonlocal exchange-correlation effects in polymers; J Chem Phys 2003,118, 1044.

Swart, M.; Snijders, J. G. Accuracy of geometries: influence of basis set, exchange-correlation potential,inclusion of core electrons, and relativistic corrections [Erratum to document cited in CA139:386820]; TheorChem Acc 2004, 111, 56.

Swart, M.; Snijders, J. G.; van Duijnen, P. T. Polarizabilities of amino acid residues; J Comput Methods Sci Eng2004, 4, 419.

van den Bosch, M.; Swart, M.; Snijders, J. G.; Berendsen, H. J. C.; Mark, A. E.; Oostenbrink, C.; van Gunsteren,W. F.; Canters, G. W. Calculation of the redox potential of the protein azurin and some mutants; Chem BioChem 2005, 6, 738.



bibliography of jaap g. snijders 1977–2005: list of publications

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