1998

Year 1998
  1. J. N. Harvey, M. Aschi, H. Schwarz and W. Koch The Singlet and Triplet State of Phenyl Cation. A Hybrid Approach for Locating Minimum Energy Crossing Points between Non-interacting Potential Energy Surfaces. Theor. Chem. Acc. (Theor. Chim. Acta), 99, 95, (1998).icona-pdf
  2. L. D. Creveld, A. Amadei, R. C. van Schaik, H. A. M. Pepermans, J. de Vlieg and H. J. C. Berendsen Identification of functional and unfolding movements of cutinase as obtained from molecular dynamics computer simulations. Proteins: Structure, Function, and Genetics,  33, 253-264 (1998).

  3. B. L. de Groot, S. Hayward, D. M. F. van Aalten, A. Amadei and . J. C. Berendsen Domain motions in Bacteriophage T4 Lysozyme; a comparison between molecular dynamics and crystallographic data. Proteins: Structure, Function, and Genetics,  31,  116-127 (1998).icona-pdf
  4. M. E. F. Apol, A. Amadei and H. J. C. Berendsen On the use of the quasi-Gaussian entropy theory in non-canonical ensembles. II. Density dependence of thermodynamic properties. J. Chem. Phys., 109, 3017-3027 (1998).icona-pdf
  5. A. Amadei, M. E. F. Apol and H. J. C. Berendsen On the use of the quasi-Gaussian entropy theory in non-canonical ensembles. I. Temperature dependence of thermodynamic properties. J. Chem. Phys., 109(8), 3004-3016 (1998).icona-pdf
  6. D. Roccatano, A. Amadei, M. E. F. Apol, A. Di Nola and H.J. C. Berendsen Application of the quasi-Gaussian entropy theory to molecular dynamics simulations of Lennard-Jones fluids. J. Chem Phys. 109, 6358-6363 (1998).icona-pdf
  7. M. Aschi, J.N.Harvey, C.A. Schalley, D.Schröder and H. Schwarz. Reappraisal of the spin-forbidden unimolecular decay of the methoxy cation. Chem. Commun., 1998.icona-pdf
  8. D. Schröder, J.N. Harvey, M. Aschi and H. Schwarz. Experimental and computational study of neutral xenon halides (XeX) in the gas phase for X=F, Cl, Br and I. Journal of Chemical Physics, 108, 20 (1998).icona-pdf

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