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@ARTICLE{Chihaia:48247,
      author       = {Chihaia, V. and Sutmann, G. and Lee, C.-S. and Suh, S.-H.},
      title        = {{D}ivergence-{F}ree {D}escription of {M}olecular {R}otation
                      in {C}artesian {C}oordinates: {T}he {A}xis-{R}otation
                      {F}ormula and some of its {A}pplications to {C}omputational
                      {C}hemistry},
      journal      = {Revue roumaine de chimie},
      volume       = {52},
      issn         = {0035-3930},
      address      = {Bucure¸sti},
      publisher    = {Ed. Acad. Române},
      reportid     = {PreJuSER-48247},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {in this work, based on simple algebraic manipulations, the
                      divergence-free description of molecular rotations is
                      revisited using the axis-rotation formula for the rigid-body
                      system. The so-called axis-rotation formula is useful in
                      various fields of computational chemistry, including
                      molecular simulations, graphical rendering and group theory,
                      allowing more convenient ways to construct and to manipulate
                      the atomic or fragment structures of rotations. It is shown
                      that the analytical expression of the axis-rotation operator
                      facilitates obtaining the symmetry operator in analytical
                      form, which is useful in the determination of group
                      symmetries of molecules and the adaptation to the symmetry
                      of atomic and molecular orbitals.},
      keywords     = {J (WoSType)},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing},
      pid          = {G:(DE-Juel1)FUEK411},
      shelfmark    = {Chemistry, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000254444000014},
      url          = {https://juser.fz-juelich.de/record/48247},
}