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Chemia & Biochemia

Newsletter

General Chemistry & Engineering

The theoretical bases for computational chemistry were formulated in early 20th century. Only the advent of personal computing with computational power previously available on supercomputers made computational chemistry available for everyone. Take the advantage and get ahead of competition. 

General Chemistry & Engineering

The theoretical bases for computational chemistry were formulated in early 20th century. Only the advent of personal computing with computational power previously available on supercomputers made computational chemistry available for everyone. Take the advantage and get ahead of competition. 
  • Find the true shape of a molecule by conformational search in SCIGRESS.
  • Identify possible sites of electrophile, nucleophile or radical attack in SCIGRESS.
  • Plan efficient synthesis by studying reactions, influence of solvents and catalysts in SCIGRESS and ADF.
  • Quickly verify research hypotheses with fast semiempirical simulations in SCIGRESS.
  • Perform fast simulations of UV, IR and NMR spectra within minutes in SCIGRESS.
  • Interpret almost all types of spectra with help of ADF.
  • Resolve those hard to find in databases spectra.
  • Identify transition states given only substrates and products in SCIGRESS.
  • Follow reaction paths in SCIGRESS and ADF.
  • Identify potential reaction sites in SCIGRESS.
  • Study properties of species too reactive to isolate experimentally.
  • Assess properties of those hard to synthesize compounds.
  • Find a better catalyst by studying reaction’s energetic profile in SCIGRESS or ADF.
  • Optimize yield by understanding properties of transition state with SCIGRESS and ADF.
  • "Everything that living things do can be understood in terms of the jiggling and wiggling of atoms." - Richard Feynman, 1963.
  • Research protein structure by doing sequence editing and geometry optimizations in SCIGRESS.
  • Create mathematical models for biological activities and fate of compounds by QSAR in SCIGRESS and ADMEWORKS ModelBuilder.