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Intertek OCA Home > Intertek Pharmaceutical Services > Expertise > Computational Chemistry

Computational Chemistry
State-of-the-art software packages can be used to accurately calculate molecular properties. Many of these properties mirror those that can be measured experimentally. Through informed choice of methodology, the results of calculations can be used to predict molecular features, interpret experimental data and understand molecular effects and behaviour.
Physical Properties:
  • Fast predictive methods
  • Based on extensive literature data
  • Properties include pKa, logP, logD and solubility
  • Validation Services

Electronic Properties:
  • Atomic charges
  • Molecular orbitals
  • Ionisation (oxidation) potentials
  • Electron affinities
  • Electronic transitions (UV/vis)
Magnetic Properties:
  • First-principles calculations
  • NMR chemical shifts and coupling constants
  • ESR hyperfine coupling constants

Electronic Properties:
  • Atomic charges
  • Molecular orbitals
  • Ionisation (oxidation) potentials
  • Electron affinities
  • Electronic transitions (UV/vis)
Intertek Laboratory Services
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