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By I. T. Todorov, D. Ter Haar

ISBN-10: 0080165443

ISBN-13: 9780080165448

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Chim. Acta 1977, 44, 129. 90 J. VandeVondele, U. Röthlisberger, J. Phys. Chem. B 2002, 106, 203–208. 91 X. Gonze, Phys. Rev. A 1995, 52, 1096. 92 T. Helgaker, M. Jaszunski, K. Ruud, Chem. Rev. 1999, 99, 293. 93 P. L. Silvestrelli, M. Parrinello, J. Chem. Phys. 1999, 111, 3572. 94 N. S. Bayliss, G. Wills-Johnson, Spectrochim. Acta 1968, 24 A, 55. 1 Introduction From genomics, proteomics, and functional and structural genomics, the scientific community and the community in general are expecting answers to crucial issues related to health and the quality of life.

E. Blöchl, Clausthal University of Technology, Germany P. Ordejon, Institut de Ciencia de Materials de Barcelona, Barcelona, Spain J. 3 Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parinello Simulations By use of parallel computers Car-Parinello simulations can currently be performed for systems containing a few hundred to a few thousand atoms. However impressive, this is still too limited a size for most biologically relevant applications. One possible solution for the modeling of systems of several tens of thousands 16 1 Advances in Density-functional-based Modeling Techniques Fig.

The effect of the size of the quantum region was tested systematically by including (i) only the solute in the quantum region or (ii) the solute and its first solvation shell (defined as the 12 water molecules closest to the acetone molecule). 21 eV [94]) is calculated for the case in which only acetone itself is included in the QM region. 04 eV) indicating that the solvent shift is basically converged with respect to Fig. 5 Acetone in water. The QM region is shown as thick cylinders, the MM region as thin sticks.

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Analytic Properties of Feynman Diagrams in Quantum Field Theory by I. T. Todorov, D. Ter Haar


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