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Theoretical chemistry & modeling

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Theoretical Mass Spectrometry

Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics


A Benchmark Open-Source Implementation of COSMO-SAC

Ian H. Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec, Cornelia Breitkopf, Andreas J?ger
The COSMO-SAC modeling approach has found wide application in a range of industries due to its good predictive capabilities. While UNIFAC is in general more