Rapid determination of polarizability exaltation in fullerene-based nanostructures von Swart, M, van Duijnen, P. Th

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Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model von Jensen, L, Swart, Marcel, van Duijnen, Piet Th

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A molecular dynamics study of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl von Picken, S. J., Van Gunsteren, W. F., Duijnen, P. Th. Van, De Jeu, W. H.

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Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution von Grozema, F. C., Candeias, L. P., Swart, M., van Duijnen, P. Th, Wildeman, J., Hadziioanou, G., Siebbeles, L. D. A., Warman, J. M.

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Electronic Structure of Thienylene Vinylene Oligomers:  Singlet Excited States, Triplet Excited States, Cations, and Dications von Grozema, F. C, van Duijnen, P. Th, Siebbeles, L. D. A, Goossens, A, de Leeuw, S. W

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Density-functional study of the evolution of the electronic structure of oligomers of thiophene: Towards a model Hamiltonian von Telesca, R., Bolink, H., Yunoki, S., Hadziioannou, G., Van Duijnen, P. Th, Snijders, J. G., Jonkman, H. T., Sawatzky, G. A.

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Unusual conformational aspects of some novel chiral non-racemic pyridinyl-2-phosphonates von Dros, A.C., Zijlstra, R.W.J., Van Duijnen, P.Th, Spek, A.L., Kooijman, H., Kellogg, R.M.

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Implementation of reaction field methods in quantum chemistry computer codes von De Vries, A. H., Van Duijnen, P. Th, Juffer, A. H., Rullmann, J. A. C., Dijkman, J. P., Merenga, H., Thole, B. T.

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A polarizable water model for calculation of hydration energies von Rullmann, J.A.C., van Duijnen, P.Th

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The active site of papain: All-atom study of interactions with protein matrix and solvent von Rullmann, J.A.C., Bellido, M.N., van Duijnen, P.Th

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Papain in aqueous solution and the role of Asp-158 in the mechanism: An Ab InitioSCF + DRF + BEM study von Dijkman, J. P., Van Duijnen, P. Th

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Analysis of discrete and continuum dielectric models; application to the calculation of protonation energies in solution von Rullmann, J.A.C., van Duijnen, P.Th

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Papain in aqueous solution and the role of Asp-158 in the mechanism: AnAb InitioSCF +DRF +BEM study von Dijkman, J. P., Van Duijnen, P. Th

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The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer von Thole, B.T., Van Duijnen, P.Th

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Intermolecular interactions with the direct reaction field method von Van Duijnen, P. Th, Rullmann, J. A. C.

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Implementation of reaction field methods in quantum chemistry computer codes von De Vries, A. H., Van Duijnen, P. Th, Juffer, A. H., Rullmann, J. A. C., Dijkman, J. P., Merenga, H., Thole, B. T.

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On the role of the active site helix in papain, an AB initio molecular orbital study von van Duijnen, P.Th, Thole, B.Th, Hol, W.G.J.

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Active-site α-helix in papain and the stability of the ion pair RS− ··· ImH+. Ab initio molecular orbital study von van Duijnen, P. Th, Thole, B. Th, Broer, Ria, Nieuwpoort, W. C.

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The α-helix as an ion channel. An ab initio molecular orbital study von Van Duijnen, P.Th, Thole, B.T.

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On the inactivity of thiol-subtilisin. The role of the intramolecular electric field von Van Duijnen, P T

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