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The Application of Computational Chemistry to Problems in Mass Spectrometry

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With computational chemistry, chemists can now study chemical phenomena by performing computationally intense calculations on computers rather than examining reactions and compounds experimentally. This is especially attractive when the laboratory experiments are time consuming, costly, dangerous, or difficult. Modern computational chemistry tools are capable of determining molecular structures, molecular spectra, and energetics, and of elucidating reaction pathways and chemical reaction products.

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