What is it about?
This article looks at the tools available to scientists for predicting the colour of a dye. These are computer software packages which calculate how a colorant absorbs light. Short-cuts are built into the software to make the calculations possible, so the predictions must be treated with care. This paper describes why caution is needed.
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Why is it important?
Many research papers are published by professional scientists where they use software to calculate properties of chemical compounds and compare them to experimental results. However, in a lot of cases, the authors of the papers appear unaware of the limitations of the software. This paper is intended to help explain such shortcomings.
Read the Original
This page is a summary of: Molecular electronic spectroscopy: from often neglected fundamental principles to limitations of state-of-the-art computational methods, Coloration Technology, January 2015, Wiley, DOI: 10.1111/cote.12120.
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