Ferrocene by Karl Harrison, University of Oxford, England
Contract Molecular Modelling
Kruglyak Research and Teaching  Odessa  Ukraine 
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Cost-effective answers to your questions .  .  . 

   Molecular modelling -  the  computer  simulation  of molecular structure, properties, and reactivity -  is an invaluable tool for the design of new chemicals,gases, pharmaceuticals, and  materials. Molecular modelling 
can also provide powerful insights into  most  reaction mechanisms. Yet it is often difficult  to tell  where  the inherent value of computational  chemistry  ends  and turns into the hype and hoopla  surrounding  any  new exciting technology.  
   You  can  get   the   answers   you  need  without  an enormous  investment in hardware, software, and  pro personnel costs.  And you'll get straight answers from theochemist   with  over  37  years  of  experience   at designing  and  running  computational  experiments - experiments that  take  a  practical  approach  to  real questions about (bio)chemical systems & reactions. 
 

Review our technical capabilities. 

 

Technical Capabilities: 

  • Ab initio molecular orbital calculations
  • Semiempirical molecular orbital calculations
  • Molecular mechanics
  • Molecular dynamics
  • Custom software for PCand Unix platforms
  • Conformational analysis
  • Transition state modelling
  • Theoretical exploration of reaction mechanisms
  • Theoretical exploration of host/guest chemistry
  • QSAR: Quantitative Structure - Activity Relationships
  • Software testing, evaluation, and documentation
  • Developing new theochem software and physico-chemical DBs
  • Consulting
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