Liu Group Presents Latest Research at ACS Fall 2025 in Washington, D.C.

Members of the Peng Liu Group traveled to Washington, D.C. this week to showcase their latest computational chemistry research at the American Chemical Society (ACS) Fall 2025 National Meeting. The group had a strong showing, delivering multiple oral presentations and poster sessions that highlighted our work in mechanistic studies, catalyst design, and cheminformatics.

Oral Presentations

On Tuesday, August 19th, three group members delivered talks on their current projects:

• Grace Scofield presented her research on "Harnessing heteroarenes," discussing the prediction of thiol reactivity in covalent reactive groups and the development of a new database of heteroaryl descriptors.

• Mithun C. Madhusudhanan gave a talk on "Catalyst flexibility effects," detailing his computational studies on rhodium-catalyzed diastereo- and enantioselective C(sp3)–H functionalization.

• Hengye Xiang presented "Computational insights into solvent effects," explaining the factors controlling stereoselectivity in Wittig reactions with non-stabilized ylides.

Poster Sessions

The group also participated in energetic poster sessions on both Monday and Tuesday evenings:

• Turki Alturaifi presented two posters (Tuesday): one focusing on HFIP solvent effects in dirhodium-catalyzed cyclopropanation, and another introducing a DFT-based database of steric and electronic properties for heteroaryl substituents.

• Haleigh Bos (Tuesday) presented her mechanistic study on the drivers of the intramolecular dearomative didehydro-Diels-Alder reaction of heteroarenes.

• Hengye Xiang (Monday) kicked off the conference for the group with a poster on his Wittig reaction research.

It was a fantastic opportunity to share our science and connect with colleagues from around the world. Congratulations to everyone on their successful presentations!