Computational Chemistry
Expert computational chemistry services for a wide range of
molecular structure and property calculations.
State-of-the-art computational chemistry software can be used to
accurately calculate molecular properties. Many of these
properties mirror those that can be measured experimentally.
Through careful selection of methodology, the results of
calculations can be used to predict molecular features,
interpret experimental data, and understand molecular effects
and behaviour. Intertek provides commercial computational
chemistry services to customers on a contract basis. We possess
the hardware and software platforms, and the expertise in
selecting the best methodology, setting up and running
calculations. We interpret the results, leaving you free to
think about how the results fit into the bigger scientific
picture.
Molecular Structure and Interactions:
Molecular geometry optimisation - determine the form of the
structure that is most energetically favourable
Conformational energetics - based on relative energies,
determining how likely it is other forms will exist
Effect of state on geometries and energetics - gas phase vs.
solution vs. solid state
The results of these calculations provide an insight into
structural properties, including molecular flexibility,
isomerisation, tautomerism, solvation, aggregation and
complexation.
Molecular Property Calculations:
Physical Property Prediction - including pKa (dissociation
constant), logP (partition coefficient, Kow), logD and aqueous
solubility
Molecular stability / molecular reactivity - susceptibility to
attack by nucleophiles, electrophiles and radicals
Excited State Property Prediction - including electronic
transition energies and probabilities
Excited state reactivity
Magnetic property prediction - dipoles, multipoles and NMR
shielding
Vibrational property prediction - normal mode frequencies and
activities
The results of these calculations can be used to help understand
properties, including ionisation, solubility, chromatographic
separation, reactivity, degradation mechanisms, colour, UV/vis,
nuclear magnetic resonance (NMR), infrared (IR) and Raman
spectroscopies, and vibrational circular dichroism (VCD).
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