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Alexandra Simperler started using scientific application software in 1997 with 'Intramolecular O-H..N Hydrogen Bonds in 2-Hydroxybenzaldimine Compounds: Spectroscopic and Quantum Chemical Investigations', A. Simperler and W. Mikenda, Monatsh. f. Chemie 128 (1997) 969-980.

Before starting Simperler Consulting, she was with the EPSRC National Service for Computational Chemistry Software at Imperial College London where she did training and user support. Prior to that, Alexandra was working five years with Accelrys (now Biovia) and was responsible for the delivery of training of Materials Studio worldwide. Her career in the UK started in 1999 after she was awarded a PhD in Chemistry from the University of Vienna. She held postdoctoral positions at the Royal Institution of Great Britain and the University of Cambridge.

In 2014 Alexandra was a Software Sustainability Institute Fellow and she studied the impact software training can have on a participant by using Software Carpentry as her example. The outcome of this study can be found here.

In May 2013 Alexandra was awarded Fellow of the Higher Education Academy (FHEA) as evidence of her expertise and commitment to enhancing and supporting the student learning experience.

She also did get involved with publishing scientific research which may be found in Google Scholar, in Research Gate, in ORCID, and Scopus.