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Modeling Polymer Aging and Transport in Solvent Environments with Symbolic Regression

Matt Rivera, Heather J. Kulik, Zachary P. Smith

Exploring Transition Metal Complexes with Large Language Models

Here we use a large language model for the exploration of chemical space of transition metal complexes (TMCs), fine-tuning the …

Yunsheng Liu, Joseph Cavanagh, Kunyang Sun, Jacob W. Toney, Chung-Yueh Yuan, Andrew Smith, Roland St. Michel, Paul Graggs, F. Dean Toste, Heather J. Kulik, Teresa Head-Gordon

Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme

Miniature artificial metalloenzymes such as mimochromes, which consist of a heme center protected by an upper and lower helix, provide …

David Kastner, Linda Leone, Clorice Reinhardt, Husain Adamji, Melissa Manetsch, Alessandra Esposito, Flavia Nastri, Yuriy Roman-Leshkov, Angela Lombardi, Heather J. Kulik

Confined Solvents Generate Unique Local Electric Fields at Lewis Acid Zeolite Active Sites

B. A. Johnson, B. Dinkar, E. J. Wu, Husain Adamji, Heather J. Kulik, Mircea Dinca, Yuriy Roman-Leshkov

Large Language Models are Catalyzing Chemistry Education

Y. Du, Chenru Duan, A.M. Bran, A. Sotnikova, AY. Qu, Heather J. Kulik, A. Bosselut, J. Hu, P. Schwaller