Sarah Maier

Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors.

K. Raghavachari, E. Collins, Sarah Maier, 2023, The journal of physical chemistry. A.

Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy.

K. Raghavachari, Arkajyoti Sengupta, Sibali Debnath, 2023, Journal of chemical theory and computation.

Ravidomycin Analogs from Streptomyces sp. Exhibit Altered Antimicrobial and Cytotoxic Selectivity.

Kyoung Jin Park, D. Rusch, J. P. Gerdt, 2023, Journal of natural products.

Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning

K. Raghavachari, Sarah Maier, Alec J. Sanchez, 2024, J. Chem. Inf. Model..