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@INPROCEEDINGS{Grotendorst:190271,
      author       = {Grotendorst, J. and Dornseiffer, J. and Schoberth, S. M.},
      title        = {{S}ymbolic-{N}umeric {C}omputations for {P}roblem-{S}olving
                      in {P}hysical {C}hemistry and {B}iochemistry},
      address      = {Boston, MA},
      publisher    = {Birkhäuser Boston},
      reportid     = {FZJ-2015-03182},
      pages        = {131-140},
      year         = {1994},
      comment      = {Maple V: Mathematics and its Applications / Lopez, Robert
                      J. (Editor) ; Boston, MA : Birkhäuser Boston, 1994, Chapter
                      16 ; ISBN: 978-0-8176-3791-0 ;
                      doi:10.1007/978-1-4612-0263-9},
      booktitle     = {Maple V: Mathematics and its
                       Applications / Lopez, Robert J.
                       (Editor) ; Boston, MA : Birkhäuser
                       Boston, 1994, Chapter 16 ; ISBN:
                       978-0-8176-3791-0 ;
                       doi:10.1007/978-1-4612-0263-9},
      abstract     = {The combination of symbolic and numeric computation
                      techniques leads to new approaches for problem-solving in
                      areas of applied mathematics and science. It is shown, in
                      examples from Physical Chemistry and Biochemistry, how the
                      use of a modern computer algebra system such as Maple
                      enables an automatic and computerized solution of problems
                      in ways that are not possible with conventional computing
                      systems. In our first example we study the thermodynamic
                      behavior of steam reforming reactions and determine the
                      temperature and pressure dependence of the chemical
                      compositions at equilibrium. Using Maple's symbolic
                      computation capabilities a system of nonlinear equations for
                      the reaction extents is derived. For the fast numerical
                      solution of the nonlinear equations the Newton-Raphson
                      algorithm is applied. A FORTRAN preprocessor in Maple
                      calculates the Jacobian matrix needed for this algorithm and
                      generates a complete and ready-to-compile FORTRAN program.
                      In the second example we demonstrate how the McConnell
                      equations in Biochemistry, a linear inhomogeneous system of
                      differential equations with constant coefficients, can be
                      solved analytically in a direct way by using Maple's
                      symbolic linear algebra routines. In addition, the automatic
                      generation of numerical code for the determination of the
                      formal parameters involved in the solutions is described.},
      month         = {Aug},
      date          = {1994-08-09},
      organization  = {Maple Summer Workshop and Symposium
                       1994, Troy, NY (USA), 9 Aug 1994 - 13
                       Aug 1994},
      cin          = {ZAM / JSC},
      cid          = {I:(DE-Juel1)VDB62 / I:(DE-Juel1)JSC-20090406},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)8},
      doi          = {10.1007/978-1-4612-0263-9_16},
      url          = {https://juser.fz-juelich.de/record/190271},
}