Publications 1999

26P.Th.van Duijnen, M.Swart, F.C.GrozemaQM/MM calculations of (hyper-)polarizabilities with the Direct Reaction Field approach
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ACS Symposium Series 712, 220-2321999
25C.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
24F.C.Grozema, R.W.J.Zijlstra, P.Th.van DuijnenMany-Body Interactions Calculated with the Direct Reaction Field Model
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Chem. Phys. 246, 217-2271999
23M.Remko, P.Th.van DuijnenThe gas-phase acidities of substituted dithiosilanoic acids
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Chem. Phys. Lett. 308, 242-2481999
22M.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
21S.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
20C-.O.Almbladh, U.von Barth, R.van LeeuwenVariational total energies from Phi-and Psi- derivable theories
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Int. J. Mod. Phys. B 13, 535-5411999
19T.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
18F.C.Grozema, R.W.Zijlstra, M.Swart, P.Th.van DuijnenOn the Iodine-Benzene complex. Potential energy surface and transition probabilities studied at several levels of theory
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Int. J. Quant. Chem. 75, 709-7231999
17A.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
16B.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
15S.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
14P.S.Bagus, R.Broer, C.de Graaf, W.C.NieuwpoortThe electronic structure of NiO for Ni 3s-Hole States Including Full Orbital Relaxation and Localization
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J. El. Spectr. Rel. Phen. 98-99, 303-3191999
13M.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
12R.Broer, W.C.NieuwpoortHole localization and symmetry breaking
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J. Mol. Struct. (THEOCHEM) 458, 19-251999
11W.A.de Jong, L.Visscher, W.C.NieuwpoortOn the bonding and the electric field gradient of the uranyl ion
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J. Mol. Struct. (THEOCHEM) 458, 41-521999
10C.de Graaf, C.Sousa, R.BroerIonization and excitation energies in CuCl and NiO within different embedding schemes
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J. Mol. Struct. (THEOCHEM) 458, 53-601999
9P.Th.van Duijnen, F.C.Grozema, M.SwartSome applications of the Direct Reaction Field approach
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J. Mol. Struct. (THEOCHEM) 464, 193-2001999
8R.W.J.Zijlstra, W.F.Jager, B.de Lange, P.Th.van Duijnen, B.L.Feringa, H.Goto, A.Saito, N.Koumura, N.HaradaChemistry of Unique Chiral Olefins. 4. Theoretical Studies of the Racemization Mechanism of trans- and cis- 1,1',2,2',3,3',4,4'-Octahydro-4,4'-biphenanthrylidenes
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J. Org. Chem. 64, 1667-16741999
7S.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
6A.H.de Vries, P.Sherwood, S.J.Collins, A.M.Rigby, M.Rigutto, G.J.KramerZeolite Structure and Reactivity by Combined Quantum Chemical-Classical Calculations
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J. Phys. Chem. B 103, 6133-61411999
5Michael Filatov and Sason ShaikApplication of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states
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Journal of chemical physics 110, 11999
4R.van LeeuwenMapping from densities to potentials in time-dependent density-functional theory
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Phys. Rev. Lett. 82, 3863-38661999
3S.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
2J.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
1M.Geleijns, C.de Graaf, R.Broer, W.C.NieuwpoortTheoretical Study of Local Electronic Transitions in the NiO (100) Surface
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Surface Science 421, 106-1151999