Anne B. McCoy

About

Welcome to the McCoy group website where you can learn about the fun we have studying anharmonicity and large amplitude motion! Have a look at Anne’s research, learn a little bit about her and the rest of the group, catch up on the group’s news and recent publications, and be sure to check out the group’s photo page. To learn more about the methods we use, check out our References page on the group GitHub, as well as the Python packages group members have developed for these methods.

Research topics

• Physics
• Mathematics
• Computer Science
• Artificial Intelligence
• Geometry
• Biochemical engineering
• Crystallography
• Nanotechnology
• Engineering
• Materials science

Selected publications

• Computational molecular spectroscopy

  Nature Reviews Methods Primers · 2021 · 408 citations

  DOI

• A flexible approach to vibrational perturbation theory using sparse matrix methods

  The Journal of Chemical Physics · 2022 · 29 citations

  Senior authorCorresponding

  . It is found that while the transition frequencies and intensities are independent of coordinate choice, a good choice of coordinates leads to a cleaner interpretation of the origins of the anharmonicities in these systems.

  DOI

• Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters

  The Journal of Physical Chemistry A · 2020 · 20 citations

  O is introduced without isotopic scrambling, an important advantage afforded by the cluster regime. The resulting patterns provide an unprecedented picture of the intrinsic line shapes and spectral complexities associated with excitation of the individual OH groups, as well as the correlation between the frequencies of the two OH groups on the same water molecule, as a function of network site. The properties of the surrounding water network that govern this frequency map are evaluated by dissec…

  DOI

• Machine Learning Approaches for Developing Potential Surfaces: Applications to OH ^– (H ₂ O) _<i>n</i> ( <i>n</i> = 1–3) Complexes

  The Journal of Physical Chemistry A · 2025-03-19 · 4 citations

  articleSenior authorCorresponding

  An approach for obtaining high-level ab initio potential surfaces is described. The approach takes advantage of machine learning strategies in a two-step process. In the first, the molecular-orbital based machine learning (MOB-ML) model uses Gaussian process regression to learn the correlation energy at the CCSD(T) level using the molecular orbitals obtained from Hartree–Fock calculations. In this work, the MOB-ML approach is expanded to use orbitals obtained using a smaller basis set, aug-cc-pV…

  PublisherDOI

• Intramolecular Polarization Contributions to the p<i>K</i>_a’s of Carboxylic Acids Through the Chain Length Dependence of Vibrational Tag-Shifts in Cryogenically Cooled Pyridinium-(CH₂)_<i>n</i>-COOH (<i>n</i> = 1–7) Cations

  The Journal of Physical Chemistry A · 2024-11-15 · 4 citations

  articleOpen accessCorresponding

  The pKa’s of acids are known to depend on the ionic strength of an electrolyte solution, an effect that qualitatively results from electrostatic interactions of the acid and conjugate base with proximal ions. Here, we explore an intramolecular variation on this theme in which a carboxylic acid group is tethered to a pyridinium cationic charge center with increasingly long alkyl linkages in the series Py+-(CH2)n-COOH, with n = 1–7. The effective acidities of the carboxylic acid group in the isola…

  PublisherOA PDFDOI

Recent grants

• Theoretical Studies of Spectral Signatures of Large Amplitude Vibrational Motions

  NSF · $500k · 2019–2023

• MRI: Acquisition of a Shared Next-Generation Computer Cluster to Advance Molecular to Nanoscale Science and Engineering

  NSF · $415k · 2016–2019

• Exploring Spectral Signatures of Molecular Vibrations

  NSF · $510k · 2022–2026

Frequent coauthors

• Joan‐Emma Shea

  University of California, Santa Barbara

  105 shared

• Sharon Hammes‐Schiffer

  Yale University

  96 shared

• Gregory D. Scholes

  Princeton University

  91 shared

• Martin T. Zanni

  University of Wisconsin–Madison

  89 shared

• Prashant V. Kamat

  University of Notre Dame

  88 shared

• Scott J. Miller

  NextFlex

  87 shared

• Gustavo E. Scuseria

  Rice University

  86 shared

• David L. Kaplan

  Tufts University

  85 shared

Labs

• Anne B. McCoy LabPI

Awards & honors

• Fellow of the American Physical Society (2007)
• Fellow of the American Chemical Society (2009)
• Fellow of the American Association for the Advancement of Sc…
• Elected to the Washington State Academy of Sciences (2019)
• Herschbach Medal (2025)

Similar researchers at University of Washington

• Michael H. Gelbh-111
• Samson A. Jenekheh-108
• Daniel T. Chiuh-93