Determination of molecular properties

3 main methods

  • molecular mechanics and dynamics using force fields
    100.000 - 1.000.000 atoms, computational effort ~ N2,
    classical mechanics, empirical potential functions
  • semiempirical methods
    1.000 - 10.000 atoms, computational effort ~ N3,
    quantum mechanics, approximated Schrödinger equation,
    integral calculations using additional empirical data
  • ab initio methods
    100 - 500 atoms, computational effort ~ N4,
    quantum mechanics, exact Schrödinger equation,
    integral calculations without any empirical data,
    systematic improvement of approximations

(N = number of degrees of freedom)

Areas of application

  • catalysis and surface chemistry
  • polymers and new materials
  • drug design
  • protein design and structure determination
  • chemical reactions (e.g.: intermolecular rearrangements)
  • exploration of structure-activity relationships
  • electronic properties and excited states

Computational Chemistry software packages are available on demand.

Contact:  Dr. Heinz Pöhlmann