Anne B. McCoy

Research in the McCoy group focuses on two interrelated areas of investigation. The first involves the development of theoretical and computational approaches that allow us to investigate molecules and complexes that undergo large amplitude vibrational motions even at low-levels of excitation. These are processes that are important in a variety of contexts, including systems of interest in astrochemistry, atmospheric chemistry, and in combustion processes. They also allow us probe more fundamental phenomena, such as hydrogen bonding or long-range charge transfer. These represent systems for which standard tools are insufficient, making them particularly interesting from a theoretical perspective. In choosing problems to study, we focus on systems that have been studied or are currently being studied by our experimental collaborators, or are potential targets for future experimental investigation.

[2023] Lau, Jascha A., Martin DeWitt, Mark A. Boyer, Mark C. Babin, Tonia Solomis, Max Grellmann, Knut R. Asmis, Anne B. McCoy, and Daniel M. Neumark. "High-Resolution Photoelectron Spectroscopy of Vibrationally Excited Vinoxide Anions." J. Phys. Chem. A, 127,3133-3147 (2023). [2022] Ryan J. DiRisio, Jacob M. Finney and Anne B. McCoy, “Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules,” WIRES Computational Molecular Science, 12, e1615 (2022). [2022] Mark A. Boyer and Anne B. McCoy, “A Wave Function Correction-Based Approach to the Identification of Resonances for Vibrational Perturbation Theory,” J. Chem. Phys. 157 164113 (2022). [2021] Ryan J. DiRisio, Fenris Lu and Anne B. McCoy, “GPU-Accelerated Neural Network Potential Energy Surfaces for Diff