Publications Jaap Snijders

158M. van den Bosch, M. Swart, J.G. Snijders, H.J.C. Berendsen, A.E. Mark, C. Oostenbrink, W.F. van Gunsteren, and G.W. CantersCalculation of the redox potential of the protein azurin and some mutants
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ChemBioChem, 6 (2005) p. 738-7462005
157M.Swart, J.G.Snijders, P.Th.van DuijnenPolarizabilities of amino acid residues
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JCSME 4 (2004) 419-4252004
156M.Swart, J.G.SnijdersErratum: Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections
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Theor. Chem. Acc. 111 (2004) p. 56-562004
155T.la Cour Jansen, K.Duppen, J.G.SnijdersThe effect of induced multipoles on the fifth-order Raman response
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Bull. Kor. Chem. Soc. 24, 1102-11062003
154T.la Cour Jansen, K.Duppen, J.G.SnijdersThe finite field approach to the third- and fifth-order Raman response of liquids
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In "Nonlinear Optical Responses of Molecules, Solids and Liquids: Methods and Applications, 2003: 151-178", M.Papadopoulos editor, Research Signpost Trivandrum, India, ISBN: 81-7736-163-52003
153X.Chen, K.Wu, J.G.Snijders, C.LinElectronic Structures and Nonlinear Optical Properties of A Series of Trinuclear Metal Clusters M1-(m-S)s-M2 (M1=Mo, W; M2=Cu, Ag, Au)
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Inorg. Chem. 42, 532-5402003
152M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.SnijdersApplication of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers
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J. Chem. Phys. 118, 1044-10532003
151L.Jensen, P.Th. van Duijnen, J.G.SnijdersA Discrete Solvent Reaction field Model within Density Functional Theory
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J. Chem. Phys. 118, 514-5212003
150F.C.Grozema, R.Telesca, J.G.Snijders, L.SiebelesTuning of the Excited State properties of Phenylene Oligomers:
A Time Dependent Density Functional Theory Study

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J. Chem. Phys. 118, 9441-94462003
149L.Jensen, P.Th. van Duijnen, J.G.SnijdersA discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
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J. Chem. Phys. 119 (24) 12998-130062003
148L.Jensen, P.Th. van Duijnen, J.G.SnijdersA Discrete Solvent Reaction Field Model for calculating molecular linear response properties in solution
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J. Chem. Phys. 119, 3800-38092003
147T.la Cour Jansen, K.Duppen, J.G.SnijdersClose collisions in the 2D Raman response of liquid Carbon disulfide
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Phys. Rev. B. 67, 134206-1-62003
146M.Swart, J.G.SnijdersAccuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections
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Theor. Chem. Acc. 110 (2003) p. 34-412003
145C.Lin, K.Wu, J.G.Snijders, R.Sa, X.ChenTDDFT and ab initio Study on the Quadratic Hyperpolarizabilities of trans-Tetra-ammineruthenium(II) Complexes
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Acta Chimica Sinica 60, 664-6682002
144L.Jensen, P.Th. van Duijnen, J.G.Snijders, D.P.ChongTime-Dependent Density Functional study of the second hyperpolarizability of BB-, NN- and BN-substituted C60
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Chem. Phys. Lett. 359, 524-5292002
143 X.Chen, K.Wu, J.G.Snijders,C.LinNonlinear Optical Properties of Tri-nuclear Transition Metal Clusters
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Chinese Chem. Lett. 13, 893-8962002
142C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsTackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods
Comput. Chem.: Rev. Curr. Trends, vol 7, J. Leszczynski ed.,World Scientific (Singapore), p 17-61.2002
141T.la Cour Jansen, M.Swart, L.Jensen, P.Th.van Duijnen, J.G.Snijders, K.DuppenCollision effects in the nonlinear Raman response of liquid carbon disulfide
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J. Chem. Phys. 116, 3277-32852002
140T.la Cour Jansen, A.Pugzlys, G.G.Cringus, J.G.Snijders, K.DuppenMany-body effects in the stimulated Raman response of binary mixtures: Theory and Experiment
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J. Chem. Phys. 116, 9383-93912002
139N.H.Boeijenga, A.Pugzlys, T.la Cour Jansen, J.G.Snijders, K.DuppenCollision induced effects in the nonlinear Raman response of liquid xenon
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J. Chem. Phys. 117, 1181-11872002
138L.Jensen, M.Swart, P.Th. van Duijnen, J.G.SnijdersMedium perturbations on the molecular polarizability calculated within a localized dipole interaction model
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J. Chem. Phys. 117, 3316-33202002
137K.Wu, X.Chen, J.G.Snijders, R.Sa, C.Lin, B.ZhuangTheoretical Studies of Nonlinear Optical Crystals in Metal Cluster Compounds
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J. Cryst. Growth 237, 663-6672002
136R. Hania, R.Telesca, L.N.Lucas, A.Pugzlys, J.van Esch, B.L.Feringa, J.G.Snijders, K.DuppenOptical properties of a (BTE)-based photochromic switch studied by means of non linear optical spectroscopy and time-dependent density functional theory
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J. Phys. Chem. A 106, 8498-85072002
135K.Wu, J.G.Snijders, C.LinRe-Investigation of Hydrogen Bond Effects On Polarizability and Hyperpolarizability Of Urea Molecular Cluster
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J. Phys. Chem. B, 106, 8954-89582002
134M.van Faassen, P.L.de Boeij, R.van Leeuwen, J.A.Berger, J.G.SnijdersUltra nonlocality in Time-Dependent Current-Density Functional Theory:Applications to conjugated polymers
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Phys. Rev. Lett. 88, 186401-1-42002
133G.Groenhof, M.F.Lensink, H.J.C.Berendsen, J.G.Snijders, A.E.MarkSignal transduction in the Photoactive Yellow Protein. I:
Photon Absorption and the Isomerization of the Chromophore

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Proteins: Structure, Function, and Genetics, 48, 202-2112002
132F.Kootstra, P.L.de Boeij, R.van Leeuwen, J.G.SnijdersTime Dependent (Current) Density Functional Theory of Solids
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Reviews in Modern Quantum Chemistry: A celebration of the contributions of Robert Parr, Editor: K.D. Sen , World Scientific, Singapore, 1155-11852002
131M.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
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In "Atomic and Molecular Beams, The State of the Art 2000", p 528-542. Ed. R. Campargue, Springer Verlag, Heidelberg2001
130P.L.de Boeij, F.Kootstra, J.G.SnijdersRelativistic effects in the optical response of HgSe usingtime-dependent density-functional theory
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Int. J. Quantum Chem. 85, 449-4542001
129T.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
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J. Chem. Phys. 114, 10910-109212001
128F.Kootstra, P.L.de Boeij, H.Aissa, J.G.SnijdersRelativistic Effects on the Optical Response of InSb by Time-Dependent Density Functional Theory
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J. Chem. Phys. 114, 1860-18652001
127F.C.Grozema, R.Telesca, H.T.Jonkman, L. Siebeles, J.G.SnijdersExcited State Polarizabilities of Conjugated Molecules Calculated Using Time Dependent Density Functional Theory
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J. Chem. Phys. 115, 10014-100212001
126P.L.de Boeij, F.Kootstra, J.A.Berger, R.van Leeuwen, J.G.SnijdersCurrent density functional theory for optical spectra; a polarization functional
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J. Chem. Phys. 115, 1995-19992001
125M.Puranik, S.Umapathy, J.G.Snijders, J.ChandrasekharResonance Raman Studies on the Triplet Excited State of Bromanil :
Experiment and Simulation

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J. Chem. Phys. 115, 6106-61142001
124M.Swart, P.Th.van Duijnen, J.G.SnijdersA charge analysis derived from an atomic multipole expansion
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J. Comput. Chem. 22, 79-882001
123G.te Velde, F.M.Bickelhaupt, E.J.Baerends, S.J.A.van Gisbergen, C.Fonseca Guerra, J.G.Snijders, T.ZieglerChemistry with ADF
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J. Comput. Chem. 22, 931-9672001
122M.Swart, M.van de Bosch, H.J.C.Berendsen, G.W.Canters, J.G.SnijdersDensity functional theory and molecular dynamics results for copper proteins
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J. Inorg. Biochem. 86, 4452001
121M.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
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J. Phys. Chem. A 105, 10562-105692001
120R.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

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Phys. Rev. B 63, 155112, 1-112001
119J.H.van Lenthe, S.Faas, J.G.SnijdersNon-Relativistic Gradients in the Ab Initio Scalar ZORA Approach
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Chem. Phys. Lett. 328, 107-1122000
118J.G.SnijdersChemische Binding 2
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Collegedictaat Rijksuniversiteit Groningen2000
117C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsHydrogen Bonding in DNA Base Pairs: Reconciliation of Theory andExperiment
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J. Am. Chem. Soc. 122, 4117-41282000
116C.A.Biesheuvel, J.Bulthuis, M.H.M.Janssen, S.Stolte, J.G.SnijdersHigh-resolution laser spectroscopy of NO2 just above the X2A1 - A2B2 conical intersection. Transitions of K_ = 1 stacks
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J. Chem. Phys. 112, 3633-36422000
115F.Kootstra, P.L.de Boeij, J.G.SnijdersEfficient Real-Space Approach to Time-Dependent Density Functional Theory for the Dielectric Response of Non-Metallic Crystals
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J. Chem. Phys. 112, 6517-65312000
114L.Garnier, B.Gauthier-Manuel, V.Koutsos, E.W.der Vegte, G.Hadziioannou, J.G.SnijdersCovalent bond force profile and cleavage in a single polymer chain
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J. Chem. Phys. 113, 2497-25032000
113T.la Cour Jansen, J.G.Snijders, K.DuppenThird and Fifth order non-linear off-resonant Raman response of liquid CS2 calculated using a finite field non-equilibrium MD method
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J. Chem. Phys. 113, 307-3112000
112S.Faas, J.H.van Lenthe, A.C.Hennum, J.G.SnijdersAn Ab Initio Two Component Relativistic Method including Spin Orbit Coupling using the Regular Approximation
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J. Chem. Phys. 113, 4052-40592000
111S.Faas, J.H.van Lenthe, J.G.SnijdersRegular Approximated Scalar Relativistic Correlated Ab Initio Schemes
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Mol. Phys. 98, 1467-14722000
110F.Kootstra, P.L.de Boeij, J.G.SnijdersApplication of Time-Dependent Density Functional Theory to the Dielectric Function of various Non-Metallic Crystals
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Phys. Rev. B 62, 7071-70832000
109S.Faas, J.G.Snijders, J.H.van LentheAb initio ZORA Calculations
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Quantum Systems in Chemistry and Physics, Vol 1: Basic Problems and Model Systems, p. 251-261 Eds. A.Hernández-Laguna, J.Maruani, R.McWeeny, S.Wilson (UK, Kluwer Academic Publishers)2000
108C.Fonseca Guerra, F.M.Bickelhaupt, J.G.Snijders, E.J.BaerendsThe Nature of the Hydrogen Bond in DNA Base Pairs: the Role of Charge-Transfer and Resonance-Assistance
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Chem. Eur. J. 5, 3581-35951999
107M.de Lange, M.Drabbels, P.T.Griffiths, J.Bulthuis, S.Stolte, J.G.SnijdersSteric asymmetry in state-resolved NO-Ar collisions
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Chem. Phys. Lett. 313, 491-4981999
106S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsImplementation of time-dependent density functional response equations
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Comp. Phys. Commun. 118, 119-1381999
105T.la Cour Jansen, S.Rettrup, C.R.Sarma, J.G.Snijders, P.PalmieriOn the Evaluation of Spin-Orbit Coupling Matrix Elements in a Spin Adapted Basis
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Int. J. Quant. Chem. 73, 23-271999
104A.Rosa, E.J.Baerends, S.J.A.van Gisbergen, E.van Lenthe, J.G.SnijdersElectronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by Relativistic TDDFT Approach
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J. Am. Chem. Soc. 121(44), 10356-103651999
103B.Champagne, E.A.Perpète, S.J.A.van Gisbergen, E.J.Baerends, J.G.Snijders, C.Soubra-Ghaoui, K.Robins, B.KirtmanErratum on Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
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J. Chem. Phys. 110, 116641999
102S.J.A.van Gisbergen, J.G.Snijders,E.J.BaerendsErratum: "Calculating frequency-dependent hyperpolarizabilitiesusing time-dependent density functional theory"[J. Chem. Phys. 109, 10644 (1998)]
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J. Chem. Phys. 111, 66521999
101M.Swart, P.Th.van Duijnen, J.G.SnijdersMean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results
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J. Mol. Struct. (THEOCHEM) 458, 11-171999
100S.J.A.van Gisbergen, J.A.Groeneveld, A.Rosa, J.G.Snijders, E.J.BaerendsExcitation energies for transition metal compounds from time dependent density functional theory. The assignments for MnO4-, Ni(CO)4 and Mn2(CO)10 revisited.
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J. Phys. Chem. A 103, 6835-68441999
99S.J.A.van Gisbergen, P.R.T.Schipper, O.V.Gritsenko, E.J.Baerends, J.G.Snijders, B.Champagne, B.KirtmanElectric field dependence of the exchange correlation potential in molecular chains
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Phys. Rev. Lett. 83, 694-6971999
98J.G.Snijders, I.P.Grant, J.J.HeijnenRelativistic effects in Heavy-Element Chemistry and Physics
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Proceedings European Research Conference, Acquafredda di Maratea, Italy1999
97J.G.SnijdersQuantum Statistical Response Functions
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AIO course in Theoretical Chemistry, Han sur Lesse, Belgium1998
96M.J.L.de Lange, J.J.van Leuken, M.M.J.E.Drabbels, J.Bulthuis, J.G.Snijders, S.StolteDirect Spectroscopic determination of the degree of orientation of parity-selected NO
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Chem. Phys. Lett. 294, 332-3381998
95B.Champagne, E.A.Perpète, S.J.A.van Gisbergen, E.J.Baerends, J.G.Snijders, C.Soubra-Ghaoui, K.Robins, B.KirtmanAssessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
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J. Chem. Phys. 109, 10489-104981998
94S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsCalculating frequency-dependent hyperpolarizabilities with density functional theory
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J. Chem. Phys. 109, 10644-106561998
93S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsAccurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules
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J. Chem. Phys. 109, 10657-106681998
92C.A.Biesheuvel, J.Bulthuis, M.H.M.Janssen, S.Stolte, J.G.SnijdersHigh-resolution laser spectroscopy of NO2 just above the X2A1 - A2B2 conical intersection. Transitions of K = 0 stacks
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J. Chem. Phys. 109, 9701-97121998
91S.J.A.van Gisbergen, F.Kootstra, P.R.T.Schipper, O.V.Gritsenko, J.G.Snijders, E.J.BaerendsDensity functional theory response property calculations with accurate exchange-correlation potentials
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Phys. Rev. A 57, 2556-25711998
90C.Fonseca Guerra, J.G.Snijders, G.te Velde, E.J.BaerendsTowards an order-N DFT method
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Theor. Chem. Acc. 99 6, 391-4031998
89C.A.Biesheuvel, D.H.A.ter Steege, J.Bulthuis, M.H.M.Janssen, J.G.Snijders, S.StolteHigh-resolution bolometric spectroscopy of NO2 in the region of 13352 cm-1
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Chem. Phys. Lett. 269, 515-5221997
88M.Barysz, A.J.Sadlej, J.G.SnijdersNonsingular Two/One-Component Relativistic Hamiltonians Accurate Through Arbitrary High Order in a2
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Int. J. Quant. Chem. 65, 225-2391997
87V.P.Osinga, S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsDensity functional results for isitropic and anisotropic multipole polarizabilities and C6, C7 and C8 Van der Waals dispersion coefficients for molecules
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J. Chem. Phys. 106, 5091-51011997
86J.M.Dyke, D.Haggerston, A.E.Wright, E.van Lenthe, J.G.SnijdersA Study of the transition metal tetrafluorides (TiF4, ZrF4, HfF4) using high temperature ultraviolet photoelectron spectroscopy
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J. El. Spectr. Rel. Phen. 85, 23-331997
85P.H.T.Philipsen, E.van Lenthe, J.G.Snijders, E.J.BaerendsRelativistic calculations on the adsorption of CO on the (111) surfaces of NI, Pd, and Pt within the zeroth order regular approximation
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Phys. Rev. B 56, 13556-135621997
84S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsTime-dependent Density Functional results for the Dynamic Hyperpolarizability of C60
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Phys. Rev. Lett. 78, 3097-31001997
83M.J.de Groot, G.J.Bijloo, F.A.A.van Acker, C.Fonseca Guerra, J.G.Snijders, N.P.E.VermeulenExtension of a predictive substrate model for human cytochrome P450 2D6
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Xenobiotica 27, 357-3681997
82J.G.Snijders, A.J.SadlejPerturbation vs. variation treatment of regular relativistic hamiltonians
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Chem. Phys. Lett. 252, 51-611996
81S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsApplication of time-dependent density functional response theory to Raman scattering
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Chem. Phys. Lett. 259, 599-6041996
80J.J.van Leuken, J.Bulthuis, S.Stolte, J.G.SnijdersSteric asymmetry in rotationally inelastic state-resolved NO-Ar collisions
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Chem. Phys. Lett. 260, 595-6031996
79E.van Lenthe, R.van Leeuwen, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
Int. J. Quant. Chem. 57, 281-2931996
78E.van Lenthe, E.J.Baerends, J.G.SnijdersConstruction of the Foldy-Wouthuysen transformation and solution of the Dirac equation using large components only
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J. Chem. Phys. 105, 2373-23771996
77S.J.A.van Gisbergen, V.Osinga, O.Gritsenko, R.van Leeuwen, J.G.Snijders, E.J.BaerendsImproved density functional theory results for frequency dependent polarizabilities, by the use of an exchange correlation potential with correct asymptotic behaviour
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J. Chem. Phys. 105, 3142-31511996
76E.van Lenthe, J.G.Snijders, E.J.BaerendsThe zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules
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J. Chem. Phys. 105, 6505-65161996
75A.Rosa, A.W.Ehlers, E.J.Baerends, J.G.Snijders, G.te VeldeBasis Set Effects in Density Functional Calculations on the Metal-Ligand and Metal-Metal Bonds of Cr(CO)5-CO and (CO)5Mn-Mn (CO)5
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J. Phys. Chem. 100, 5690-56961996
74J.G.SnijdersInleiding Verstrooiingstheorie
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AIO Cursus Quantumtheoretische Chemie, Han sur Lesse, België1995
73E.van Lenthe, E.J.Baerends, J.G.SnijdersSolving the Dirac equation , using the large component only, in a Dirac type Slater orbital basis
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Chem. Phys. Lett. 236, 235-2411995
72S.Faas, J.G.Snijders, J.H.van Lenthe, E.van Lenthe, E.J.BaerendsThe ZORA formalism applied to the Dirac-Fock equation
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Chem. Phys. Lett. 246, 632-6401995
71M.Nooijen, J.G.SnijdersSecond order MBPT approximations to the Coupled Cluster Green's Function
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J. Chem. Phys. 102, 1681-16881995
70A.J.Sadlej, J.G.Snijders, E.van Lenthe, E.J.BaerendsFour component regular relativistic Hamiltonians and the perturbational treatment of Dirac's equation
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J. Chem. Phys. 102, 1758-17661995
69G.J.Kroes, J.G.Snijders, R.C.MowreyPerformance of a fully closed-coupled wave packet method for the H2+LiF(001) model problem
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J. Chem. Phys. 102, 5512-55241995
68G.J.Kroes, J.G.Snijders, R.C.MowreyPerformance of close-coupled wave packet methods for molecule-corrugated surface scattering
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J. Chem. Phys. 103, 5121-51361995
67S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsA Density Functional Theory study of frequency-dependent polarizabilities and van der Waals dispersion coefficients for polyatomic molecules
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J. Chem. Phys. 103, 9347-93541995
66J.J.van Leuken, F.H.W.van Amerom, J.Bulthuis, J.G.Snijders, S.StolteParity resolved rotationally inelastic collisions of hexapole state-selected NO (2P1/2, J=1/2 -) with Ar
J. Phys. Chem. 99, 15573-155791995
65C.Fonseca Guerra, O.Visser, J.G.Snijders, G.te Velde, E.J.BaerendsParallelisation of the Amsterdam Density Functional Programme
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Methods and Techniques for Computational Chemistry, METECC-5, E. Clementi and G. Corongiu, eds, p. 303-395, STEF, Cagliari1995
64A.J.Sadlej, J.G.SnijdersSpin separation in the regular Hamiltonian approach to solutions if the Dirac equation
Chem. Phys. Lett. 229, 435-4381994
63E.van Lenthe, R.van Leeuwen, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
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in "New Challenges in Computational Quantum Chemistry", eds. R.Broer, P. Aerts, P.S.Bagus (Groningen) 93-1111994
62R.van Leeuwen, E.van Lenthe, E.J.Baerends, J.G.SnijdersExact solutions of regular approximate relativistic wave equations for hydrogen-like atoms
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J. Chem. Phys. 101, 1272-12811994
61E.van Lenthe, E.J.Baerends, J.G.SnijdersRelativistic total energy using regular approximations
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J. Chem. Phys. 101, 9783-97921994
60J.G.SnijdersLicht op Materie I
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Natuur en Techniek 62-6, 416-4251994
59J.G.SnijdersLicht op Materie II
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Natuur en Techniek 62-6, 466-4751994
58J.G.SnijdersLicht op de Materie
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Inaugural address, Vrije Universiteit1993
57M.Nooijen, J.G.SnijdersDiagrammatic analysis and application of the Coupled Cluster Response approach to ground state expectation values
Int. J. Quant. Chem. 47, 3-471993
56M.Nooijen, J.G.SnijdersCoupled Cluster Green's function method. Working equations and applications
Int. J. Quant. Chem. 48, 15-481993
55C.A.Taatjes, J.W.G.Mastenbroek, G.van den Hoek, J.G.Snijders, S.StoltePolarization-resolved (2+1) REMPI spectroscopy of CF3I (6s) Rydberg States
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J. Chem. Phys. 98, 4355-43711993
54E.van Lenthe, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
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J. Chem. Phys. 99, 4597-46101993
53L.J.Holleboom, J.G.SnijdersGreen's function calculations using non-Hartree-Fock reference states
Int. J. Quant. Chem. 43, 259-2721992
52M.Nooijen, J.G.SnijdersCoupled Cluster approach to the single particle Green's function
Int. J. Quant. Chem. S26, 55-831992
51E.M.van Wezenbeek, E.J.Baerends, J.G.SnijdersOn the relativistic expansion of UO22+ and UO2
Theor. Chim. Acta 81, 139-1551991
50L.J.Holleboom, J.G.SnijdersA comparison between the Møller-Plesset and Greens function perturbational approaches to the calculation of the correlation energy in the many-electron problem
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J. Chem. Phys. 93, 5826-58371990
49E.J.Baerends, W.H.E.Schwarz, P.Schwerdtfeger, J.G.SnijdersOn the magnitude and origin of relatistivistic atomic orbital contraction and expansion
J. Phys. B, At. Mol. Opt. Phys. 23, 3225-32401990
48T.Ziegler, J.G.Snijders, E.J.BaerendsRelativistic effects on compounds containing heavy elements. The influence of kinetic energy on chemical bonds
in "The challenge of d and f electrons, theory and computation", ACS Symposion Series 394, D.R.Salahub, M.C.Zerner eds, Washington, p322-338.1989
47T.Ziegler, J.K.Nagle, J.G.Snijders, E.J.BaerendsTheoretical study of the electronic structures and absorption spectra of Pt(CN)42- and Tl2Pt(CN)4 based on density functional theory including relativistic effects
J. Am. Chem. Soc. 111, 5631-56351989
46W.H.E.Schwarz, E.M.van Wezenbeek, E.J.Baerends, J.G.SnijdersThe origin of relativistic effects of atomic orbitals
J. Phys. B, At. Mol. Opt. Phys. 22, 1515-15301989
45T.Ziegler, E.J.Baerends, J.G.Snijders, W.RavenekOn the calculation of bond energies in compounds of heavy elements by a quasi relativistic approach
J. Phys. Chem. 93, 3050-30561989
44M.A.Buijse, E.J.Baerends, J.G.SnijdersAnalysis of correlation in terms of exact local potentials. Application to two electron systems
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Phys. Rev. A 40, 4190-42021989
43P.M.Boerrigter, E.J.Baerends, J.G.SnijdersA relativistic LCAO Hartree-Fock-Slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U and Pu
Chem. Phys. 122, 357-3741988
42B.T.Pickup, J.G.SnijdersOn the exactness of Extended Koopmans' eigenvalues
Chem. Phys. Lett. 153, 69-751988
41L.J.Holleboom, J.G.Snijders, E.J.BaerendsNatural Energy Orbitals and the one particle Green's function
Int. J. Quant. Chem. 34, 289-3001988
40L.J.Holleboom, J.G.Snijders, E.J.Baerends, M.A.BuijseCorrelation potential for molecular systems from the single particle Green's function
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J. Chem. Phys. 89, 3638-36531988
39A.J.van der Est, E.E.Burnell, J.B.S.Barnhoorn, C.A.de Lange, J.G.SnijdersAcetylene in nematic liquid crystals. A vibrational analysis of the observed dipole couplings
Full article in pdf format
J. Chem. Phys. 89, 4657-46651988
38P.M.Boerrigter, J.G.Snijders, J.M.DykeA Reassignment of the Gas-Phase Photoelectron Spectra of the Actinide Tetrahalides UF4, UCl4, ThF4 and ThCl4 by Relativistic Hartree-Fock-Slater Calculations
J. El. Spectr. Rel. Phen. 46, 43-531988
37E.E.Burnell, A.J.van der Est, G.N.Patey, C.A.de Lange, J.G.SnijdersNMR of Solutes in Liquid Crystalline Solvents: Mechanisms of Orientational Order
Bull. Magn. Res. 9, 4-191987
36P.M.Boerrigter, M.A.Buijse, J.G.SnijdersSpin-Orbit Interaction in the excited states of the dihalogen ions F2+, Cl2+ and Br2+
Chem. Phys. 111, 47-531987
35J.G.Snijders, W.RavenekThe Macintosh in Chemistry
Inside VAMP (orgaan van de Vereniging van Apple Macintosh Programmeurs) 1, 291987
34J.G.Snijders, W.RavenekThe Macintosh in Chemistry
Wheels for the Mind (American Apple University Consortium) 3-4, 421987
33J.G.Snijders, W.RavenekThe Macintosh in Chemistry
Wheels for the Mind Europe (European Apple University Consortium) 1, 261987
32C.A.de Lange, J.G.Snijders, E.E.BurnellOn the orientation of small molecules in anisotropic solvents
J.W. Emsley (ed.), Nuclear Magnetic Resonance of Liquid Crystals, 181-205, by D. Reidel Publishing Company.1985
31A.J.van der Est, P.B.Barker, E.E.Burnell, C.A.de Lange, J.G.SnijdersNMR of methanes in liquid crystal mixtures
Mol. Phys. 56, 161-1691985
30J.M.Dyke, G.D.Josland, J.G.Snijders, P.M.BoerrigterIonization Energies of the Diatomic Halogens and Interhalogens Studied with Relativistic Hartree-Fock-Slater Calculations
Chem. Phys. 91, 419-4241984
29R.L.DeKock, E.J.Baerends, P.M.Boerrigter, J.G.SnijdersOn the nature of the first excited states of the uranyl ion
Chem. Phys. Lett. 105, 308-3161984
28P.B.Barker, A.J.van der Est, E.E.Burnell, G.N.Patey, C.A.de Lange, J.G.SnijdersNMR of Deuterium in Liquid Crystal Mixtures
Chem. Phys. Lett. 107, 426-4301984
27E.J.Baerends, J.G.Snijders, C.A.de Lange, G.JonkersApplication of the Hartree-Fock-Slater method in photoelectron spectroscopy
in "Local density approximations in Quantum Chemistry and Solid State Physics", J.P.Dahl, J.Avery Eds. (Plenum) p. 415-4851984
26G.Jonkers, S.M.van der Kerk, R.Mooyman, C.A.de Lange, J.G.SnijdersUV photoelectron spectroscopy of transient species: Germanium Diiodide (GeI2)
Chem. Phys. Lett. 94, 585-5881983
25G.N.Patey, E.E.Burnell, J.G.Snijders, C.A.de LangeMolecular solutes in nematic liquid crystals: oriental order and electric field gradients
Chem. Phys. Lett. 99, 271-2741983
24J.G.Snijders, C.A.de Lange, E.E.BurnellOn the orientation mechanism of small molecules in liquid crystalline environments
Israel J. of Chem. 23, 269-2811983
23J.G.Snijders, C.A.de Lange, E.E.BurnellVibration-rotation coupling in anisotropic environments. II. Quadrupolar couplings of methanes in liquid crystals
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J. Chem. Phys. 79, 2964-29691983
22J.G.Snijders, W.van der Meer, E.J.Baerends, C.A.de LangeHartree-Fock and Hartree-Fock-Slater electric field gradients (H2,CH4) and their symmetry mode derivatives (CH4)
Full article in pdf format
J. Chem. Phys. 79, 2970-29741983
21J.M.Dyke, A.Morris, A.M.A.Ridha, J.G.SnijdersGas phase high temperature photoelectron spectroscopy: The tin monoxide molecule
Chem. Phys. 67, 245-2531982
20G.Jonkers, C.A.de Lange, J.G.SnijdersEffects of relativity in the He(I) photoelectron spectrum of CI4
Chem. Phys. 69, 109-1141982
19G.Jonkers, S.M.van der Kerk, R.Mooyman, C.A.de Lange, J.G.SnijdersHe(I) photoelectron spectroscopy of tetraiodoethylene (C2I4)
Chem. Phys. 69, 115-1191982
18R.G.Egdell, M.Hotokka, L.Laaksonen, P.Pyykkö, J.G.SnijdersPhotoelectron spectra and their relativistic interpretation for gaseous bismuth trihalides
Chem. Phys. 72, 237-247.1982
17J.G.Snijders, E.J.BaerendsThe influence of relativity on molecular properties: A review of the relativistic Hartree-Fock-Slater method
in: Electron Distribution and the Chemical Bond, p. 111-130 Eds. P. Coppens, M.B. Hall, Plenum Publ. Corp.1982
16J.G.Snijders, C.A.de Lange, E.E.BurnellVibration-rotation coupling in anisotropic environments: I. NMR of methanes in liquid crystals
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J. Chem. Phys. 77, 5386-53951982
15E.E.Burnell, C.A.de Lange, J.G.SnijdersNuclear magnetic resonance study of H2, HD, and D2 in nematic solvents
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Phys. Rev. A 25, 2339-23561982
14J.G.Snijders, P.Vernooijs, E.J.BaerendsRoothaan-Hartree-Fock-Slater Atomic Wave Functions. Single-Zeta, Double-Zeta, and Extended Slater-Type Basis Sets for 87Fr-103Lr
At. Data Nucl. Data Tables 26, 483-5091981
13P.Pyykkö, J.G.Snijders, E.J.BaerendsOn the effect of d-orbitals on relativistic bond-length contractions
Chem. Phys. Lett. 83, 432-4371981
12T.Ziegler, J.G.Snijders, E.J.BaerendsRelativistic Effects on Bonding
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J. Chem. Phys. 74, 1271-12841981
11P.J.M.Geurts, J.W.Gosselink, A.van der Avoird, E.J.Baerends, J.G.SnijdersHartree-Fock-Slater LCAO calculations on [Fe4S4(SH)4]0,2-,3- : a model for the 4-Fe active site in high potential iron protein and ferredoxin
Chem. Phys. 46, 133-1481980
10G.Jonkers, C.A.de Lange, J.G.SnijdersEffects of relativity in the He(I) photoelectronspectroscopy of the transient species TeCl2 en TeBr2
Chem. Phys. 50, 11-20.1980
9P.Ros, J.G.Snijders, T.ZieglerRelativistic effects on deformation densities
Chem. Phys. Lett. 69, 297-3001980
8T.Ziegler, J.G.Snijders, E.J.BaerendsOn the origin of relativistic bond contraction
Chem. Phys. Lett. 75, 1-41980
7J.G.Snijders, P.PyykköIs the relativistic contraction of bondlengths an orbital-contraction effect?
Chem. Phys. Lett. 75, 5-81980
6T.Ziegler, J.G.Snijders, E.J.BaerendsRelativistic Effects on Bonding
Int. J. Quant. Chem. S14, 393-3941980
5J.G.SnijdersRelativity and pseudopotentials in the Hartree-Fock-Slater method
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.P.Ros, copromotor dr.E.J.Baerends1979
4J.G.Snijders, E.J.Baerends, P.RosA perturbation theory approach to relativistic calculations. II. Molecules
Mol. Phys. 38, 1909-19291979
3J.G.Snijders, E.J.BaerendsA perturbation theory approach to relativistic calculations. I. Atoms
Mol. Phys. 36, 1789-18041978
2H.Ronde, J.G.SnijdersThe position of the VO43- charge-tranfer transition as a function of the V-O distance
Chem. Phys. Lett. 50, 282-2831977
1J.G.Snijders, E.J.BaerendsA non-parametrized pseudopotential scheme adapted to the Hartree-Fock-Slater model
Mol. Phys. 33, 1651-16621977