Professor McCoy received her B. S. degree in Chemistry from Haverford College in 1987, her Ph. D. degree in Chemistry from the University of Wisconsin-Madison in 1992 and was a Golda Meir post-doctoral fellow with Benny Gerber at the Hebrew University and University of California, Irvine. She joined faculty at the Ohio State University in 1994. She was promoted in 2000 to Associate Professor and again in 2004 to Professor. Professor McCoy has received a CAREER award from the National Science Foundation, the 1998 Ernst D. Bergmann Memorial Award from the US/Israel Binational Science Foundation, was named a Camille Dreyfus Teacher/Scholar in 1999 and was recognized as an Outstanding Woman in Science by AWISCO in 2005. She is also a Senior Editor of the Journal of Physical Chemistry and the Secretary/Treasurer of the Physical Chemistry Division of the American Chemical Society. 

My group’s research focuses on two interrelated areas of investigation. The first involves the development of theoretical and computational approaches for studying energy flow in chemical systems. We generally focus on systems that have been studied or are currently being studied by our experimental collaborators, or that are potential targets for future experimental investigation. The second involves detailed studies of the targeted systems. These two focuses are clearly interconnected, and often in an effort to elucidate properties of a particular system or process, we find that we need to develop the theoretical and computational tools to perform the study.

More specifically, our research involves studies of energy flow, as probed through spectroscopy and dynamics studies, of molecules, molecular ions, and complexes comprised of small molecules or ions and one or several solvating molecules. These gas phase systems are of interest for several reasons. First, as indicated above, they are systems for which we can make direct connections with experimental studies that are being undertaken by our current and potential future collaborators. A second source of our interest in these small systems comes from the fact that their size makes them amenable to very detailed experimental and theoretical studies. In this way they provide a laboratory through which we can probe fundamental physical phenomena. They also allow us to ask detailed questions relating to atmospheric and combustion chemistry.

From a purely theoretical prospective, these processes and systems are of particular interest to us because the experimental findings could not be fully interpreted using the computational chemistry tools that are readily available to the chemistry community – specifically running an electronic structure calculation using a commercially available computer program with the appropriate inputs for calculating the vibrational spectrum. As a result, a central goal of my research program has been and continues to be in generating the tools needed to elucidate the experimental signatures of large-amplitude motions.

Recent examples:

• A study that probed solvent-induced long-range electron transfer in IBr^-(CO₂), a general phenomena, but one which could be more deeply investigated through studies of this five atom system.
• A series of studies that focused on connection between hydrogen bond strength, proton transfer, and vibrational spectroscopy of the fluoride-water complex and protonated water clusters.
• Developments of and extensions to Diffusion Monte Carlo approaches for studying molecular vibrations and rotations.

On-going investigations:

• Developing the tools necessary to evaluate anharmonic vibrational frequencies “on the fly” using electronic structure theory.
• Developing quantum/classical approaches to further elucidate the mechanisms of long-range electron transfer.
• Investigations of the connections between vibrational spectra and molecular vibrations in systems that undergo large amplitude motions, in particular, in ion-water complexes. This work focuses on systems that are important to atmospheric processes.
• Further developments in Quantum Monte Carlo approaches and their applications.

Current Employment of Recent Graduates:
Ph. D. students: Assistant Professor of Chemistry, University of North Carolina, Wilmingon; Assistant Professor of Chemistry, Universidad de Antioquia; visiting Assistant Professor, Muskingum University
Post-doctoral researchers: Associate Professor, Southern Illinois University; Computer programmer in the aviation industry
Undergraduate summer research students: Assistant Professor of Chemistry, University of Northern Florida; Assistant Professor of Chemistry, Ohio State; Post-doctoral researcher, Penn State; Graduate student, Georgia Tech

Anne McCoy will be accepting new graduate students, undergraduate students, and/or post-doctoral researchers into her group and welcomes inquiries regarding openings.

Any of these most recent publications can be obtained in *.pdf format via email. A complete list of all publications can be found here.

• Andrew K. Mollner, Sivakumaran Valluvadasan, Lin Feng, Matthew K. Sprague, Mitchio Okumura, Daniel B. Milligan, William J. Bloss, Stanley P. Sander, Philip T. Martien, Robert A. Harley, Anne B. McCoy, William P. L. Carter, “Rate of Gas Phase Association of Hydroxyl Radical and Nitrogen Dioxide,” Science, 330, 646–649 (2010).
• Samantha Horvath, Russell M. Pitzer, Anne B. McCoy, “Theoretical Investigations of the Time-Resolved Photodissociation Dynamics of IBr^-,” J. Phys. Chem. A, 114, 11337–11346 (2010). [K. Müller-Dethlefs Festschrift]
• Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy, W. Carl Lineberger, “Solvent-Mediated Electron Hopping Long-Range Charge Transfer in IBr^-(CO₂) Photodissociation,” Science, 328, 220-224 (2010).
• Samantha Horvath, Anne B. McCoy, Ben M. Elliot, Gary H. Weddle, Joseph R. Roscioli and Mark A. Johnson, “Anharmonicities and Isotopic Effects in the Vibrational Spectra of X^–·H₂O , ·HDO, and ·D₂O [X = Cl, Br, and I] Binary Complexes,” J. Phys. Chem. A, 114, 1556–1568 (2010). [W. C. Lineberger Festschrift]
• Pessia Soloveichik, Bridget A. O’Donnell, Marsha I. Lester, Joseph S. Francisco and Anne B. McCoy “Infrared Spectrum and Stability of the H₂O-OH Complex: Experiment and Theory,” J. Phys. Chem. A, 114, 1529–1538 (2010). [W. C. Lineberger Festschrift]
• Anne B. McCoy, Matthew K. Sprague and Mitchio Okumura, “The role of torsion/torsion coupling in the vibrational spectrum of cis-cis HOONO,” J. Phys. Chem. A, 114, 1324–1333 (2010). [W. C. Lineberger Festschrift]
• M. A. Johnson and A. B. McCoy, “Tribute to W. Carl Lineberger,” J. Phys. Chem. A, 114, 1225-1226 (2010). [W. C. Lineberger Festschrift]
• Rachael Relph, Ben Elliott, Ryan P. Steele, Michael Kamrath, Timothy Guasco, and Mark A. Johnson, Anne B. McCoy, Eldon Ferguson, Albert A. Viggiano, Daniel Schofield and Kenneth D. Jordan, “A riddle from the ionosphere reveals how the shape of an H-bonded network controls charge translocation,” Science, 327, 308-312 (2010).
• Charlotte E. Hinkle and Anne B. McCoy, “Reaction path Diffusion Monte Carlo approach for instigating anharmonic quantum effects: applications to the CH₃⁺ + H₂ reaction,” J. Phys. Chem. Letters, 1, 562-67 (2010).
• Andrew S. Pettit and Anne B. McCoy, “Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Polyatomic Molecules: Application to H₃O⁺ and D₃O⁺,” J. Phys. Chem. A, 113, 12706-14 (2009). [R. M. Pitzer Festschrift]
• A. B. McCoy, A. I. Krylov and V. Buch, “Tribute to R. Benny Gerber,” J. Phys. Chem. A, 113, 7161-2 (2009). [Gerber Festschrift]
• Anne B. McCoy, Eric G. Diken and Mark A. Johnson, “Generating spectra from ground state wave functions: Unravelling anharmonic effects in the OH⁻·H₂O vibrational predissociation spectrum,” J. Phys. Chem. A, 113, 7346-52 (2009). [Gerber Festschrift]
• P. D. Carnegie, M. A. Duncan and A. B. McCoy, “IR spectroscopy and theory of Cu⁺(H₂O)Ar₂ and Cu⁺(D₂O)Ar₂ in the O-H (O-D) stretching region: Fundamentals and combination bands,” J. Phys. Chem. A, 113, 4849-54 (2009).
• George Gardenier, Mark A. Johnson and Anne B. McCoy, “Spectroscopic study of the ion-radical H-bond in (H₂O)₂⁺,” J. Phys. Chem. A, 113, 4772-79 (2009). [Schatz Festschrift]
• Charlotte E. Hinkle and Anne B. McCoy, “Theoretical Investigations of Mode Mixing in Vibrationally Excited states of CH₅⁺,” J. Phys. Chem. A, 113, 4587-97 (2009). [Schatz Festschrift]
• Samantha Horvath, Anne B. McCoy, Joseph R. Roscioli and Mark A. Johnson, “Vibrationally induced proton transfer in F^–(H₂O) and F^–(D₂O),” J. Phys. Chem. A, 112, 12337-44 (2008).
• Josh P. Darr, Richard A. Loomis and Anne B. McCoy, “Probing the dependence of long-rang, four-atom interactions on intermolecular orientation: 2. Molecular deuterium and iodine monochloride,” J. Phys. Chem. A, 112, 9494-9502 (2008). [Leone Festschrift.]
• Feng Chen and Anne B. McCoy, “Multiple configuration quantum/classical studies of the photodissociation dynamics of Ar-H₂O,” J. Phys. Chem. A, 112, 9477-82 (2008). [Leone Festschrift.]
• Laura R. McCunn, Joseph R. Roscioli, Ben Elliott, Mark A. Johnson and Anne B. McCoy, “Why does argon bind to deuterium? Isotope effects and structures of Ar-H₅O₂⁺ complexes,” J. Phys. Chem. A, 112, 6074-78 (2008).
• Charlotte E. Hinkle and Anne B. McCoy, “Characterizing Excited States of CH₅⁺ with Diffusion Monte Carlo,” J. Phys. Chem. A, 112, 2058-64 (2008). [W. A. Lester Festschrift.]