Wilson has held leadership roles in several scientific societies. In 2022, she was president of the American Chemical Society (ACS), one of the world's largest scientific societies, with over 170,000 members and an annual operating budget of nearly $700M, with two major business operations.  From 2021-2023, she is a member of the ACS board of directors.  She has served on the Leadership Bureau of the International Union of Pure and Applied Chemistry (IUPAC), as well as president of IUPAC Division I, the Division of Physical and Biophysical Chemistry.   She was the elected chair of the chemistry section of the American Association for the Advancement of Science (AAAS).  For the U.S. National Academies, she served as the chair of the U.S. National Committee for IUPAC, and has served on the U.S. Delegation to the IUPAC General Assembly on five occasions, chairing the delegation twice.  In 2018, she chaired the Gordon Conference on Computational Chemistry.
She has served on numerous scientific boards and committees.  Wilson is a member of the editorial board for Scientific Reports and the editorial advisory board for Cell Reports Physical Science, and has served as an editor of Computational and Theoretical Chemistry and as a member of the editorial advisory boards for the Journal of Physical Chemistry and International Journal of Quantum Chemistry.
She has edited six books, including Pioneers of Quantum Chemistry.
Wilson is a frequent speaker on national and global science policy, as well as on her research, success in science, leadership, and many other topics.  She has given over 500 invited talks.