Computational Chemistry at HLRS

       

         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
  
 

         Contact:  Dr. Heinz Pöhlmann