Publications

 

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All publications can be obtained in *.pdf format by email (abmccoy@uw.edu).

Recent Publications

  • Chinh H. Duong, Nan Yang, Mark. A. Johnson, Ryan J. Dirisio, Anne B. McCoy, Qu Yu and Joel M. Bowman, “Disentangling the Complex Vibrational Mechanisms of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds,” J. Phys. Chem. A, 123, 7965 (2019).
  • Victor Guang Ming Lee and Anne B. McCoy, “An Efficient Approach for Studies of Water Clusters Using Diffusion Monte Carlo,” J. Phys. Chem. A , 123, 8063 (2019).
  • Victoria P. Barber, Shubhrangshu Pandit, Vincent J. Esposito, Anne B. McCoy and Marsha I. Lester, “CH Stretch Activation of CH3CHOO: Deep Tunneling to Hydroxyl Radical Products”, J. Phys. Chem. A, 123, 2559-2569 (2019).
  • Victor Guang Ming Lee, Lindsey R. Madison and Anne B. McCoy, “Evaluation of Matrix Elements Using Diffusion Monte Carlo Wave Functions,” J. Phys. Chem. A, 123 4370-4378(2019).
  • Meredith E. Fore and Anne B. McCoy, “Statistical Analysis of the Effect of Deuteration on Quantum Delocalization in CH5+”, J. Phys. Chem. A, 123 4623-4631 (2019).
  • Nan Yang, Chinh H. Duong, Patrick J. Kelleher, Anne B. McCoy and Mark A. Johnson, “Deconstructing water’s diffuse OH steretching vibrational spectrum with cold clusters,” Science, 364, 275-278 (2019).
  • Mark A. Boyer, Ondrej Marsalek, Joseph P. Heindel, Thomas E. Markland, Anne B. McCoy and Sotiris S. Xantheas, “Beyond Badger’s Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds,” J. Phys. Chem. Lett., 10, 918-924 (2019).
  • Chinh H. Dong, Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Ryan J. DiRisio, Anne B. McCoy, Qi Yu, Joel M. Bowman, Bryan V. Henderson and Kenneth D. Jordan, “Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR-IR Double-Resonance Photoexciation: Isolating the Spectral Signatures of a Single OH Groiup in the Hydronium Ion Core,” J. Phys. Chem. A 122, 9275-9284 (2018).
  • Zlatko Bacic, et al., “Molecules in confinement in clusters, quantum solvents and matrices: general discussion,” Faraday Discussions, 212, 569-601 (2018).
  • Laura C. Dzugan, Ryan J. DiRisio, Lindsey R. Madison and Anne B. McCoy, “Spectral signatures of proton delocalization in H+(H­2O)n=1-4 ions,” Faraday Discussions, 212, 443-466 (2018).
  • Loren Ban, et al. “Molecules in confinement in liquid solvents: general discussion,” Faraday Discussions, 212, 383-397 (2018).
  • Dimitri Babikov, et al. “Quantum dynamics of isolated molecules: general discussion,” Faraday Discussions, 212, 281-306 (2018).
  • Zlatko Bacic, et al., “Precise characterisation of isolated molecules: general discussion,” Faraday Discussions, 212, 137-155 (2018).
  • C. McDonald, II, J. P. Wagner, A. B. McCoy and M. A. Duncan, “Near-Infrared Spectroscopy and Anharmonic Theory of Protonated Water Clusters: Higher Elevations in the Hydrogen Bonding Landscape,” J. Phys. Chem. Lett, 9, 5665-5671 (2018).
  • Duc-Trung Nguyen, Timothy C. Steimle, Ivan Kozyryev, Meng Huang and Anne B. McCoy, “Fluorescence Branching Ratios and Magnetic Tuning of the Visible Spectrum of SrOH,” J. Mol. Spect., 347, 7-18 (2018).
  • Bernice Opoku-Agyeman and Anne B. McCoy, “Surface Hopping Study of the Photodissociation Dynamics of ICN and BrCN,” Chem. Phys. Lett., 693, 101-106 (2018).
  • Laura C. Dzugan, Jamie Matthews, Amitabha Sinha and Anne B. McCoy, “Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH3OOH and HOOH,” J. Phys. Chem. A, ASAP, DOI:10.1021/acs.jpca.7b09778.
  • Meng Huang, Terry A. Miller, Anne B. McCoy, Kuo-Hsiang Hsu, Yu-Hsuan Huang and Yuan-Pern Lee, “ Modeling the CH Stretch/Torsion/Rotation Couplings in Methyl Peroxy (CH3OO),” J. Phys. Chem. A, Just accepted DOI: 10.1021/acs.jpca.7b10784.
  • Nan Yang, Chinh H. Duong, Patrick J. Kelleher, Mark A. Johnson and Anne B. McCoy, “Isolation of site-specific anharmonicities of individual water molecules in the I(H­2O)complex using tag-free, isotopomer selective IR-IR double resonance,” Chem. Phys. Lett., 8, 3782-3789 (2017).
  • Gao-Lei Hou, Xue-Bin Wang, Anne B. McCoy and Weston Thatcher Borden, “Experimental and Theoretical Studies of the F.+H-F Transition-State Region by Photodetachment of [F-H-F],” J. Phys. Chem. A, 121, 7895-7902 (2017).
  • Chinh H. Duong, Olga Gorlova, Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Anne B. McCoy, Qu Wu and Joel M. Bowman, “Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory,” J. Phys. Chem. Lett. 8, 3782-3789 (2017).
  • Stephanie M. Craig, Fabian S. Menges, Chinh H. Duong, Joanna K. Denton, Lindsey R. Madison, Anne B. McCoy, and Mark A. Johnson, “Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion,” PNAS, E4706-E4713 (2017).
  • Yi Fang, Victoria P. Barber, Stephen J. Klippenstein, Anne B. McCoy, and Marsha I. Lester, “Tunneling effects in the unimolecular decay of (CH3)2COO Criegee intermediates to OH radical products,” 146, 134307 (2017).
  • Conrad T. Wolke, Joseph A. Fournier, Laura C. Dzugan, Matias R. Fagiani, Tuguldur T. Odbadrakh, Harald Knorke, Anne B. McCoy, Kenneth D. Jordan, Knut R. Asmis and Mark A. Johnson, “Spectroscopic snapshots of the proton transfer mechanism in water: Vibrational spectra of frozen protonated water clusters reveal the cooperative structural deformations at the heart of the intermolecular proton transfer event,” Science 354, 1131-1135 (2016)
  • T. Mauney, J. D. Mosley, L. R. Madison, A. B. McCoy, and M. A. Duncan, “Infrared Spectroscopy and Theory of the Formaldehyde Cation and its Hydroxymethylene Isomer,” J. Chem. Phys. 145, 174303 (2016).
  • Olga Gorlova, Conrad T. Wolke, Joseph W. DePalma, Antonio Brathwaite, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Anne B. McCoy, and Mark A. Johnson, “Characterization of the primary hydration shell of the hydroxide ion with H2 tagging vibrational spectroscopy of the OH¯(H2O)n=2,3 and OD¯(D2O)n=2,3 clusters,” J. Chem. Phys. 145, 134304/1-8 (2016).
  • Allan M. Oliveira, Julia H. Lehman, Anne B. McCoy and W. Carl Lineberger, “Photoelectron Spectroscopy of the Hydroxymethoxide Anion, H2C(OH)O” Chem. Phys. 145, 124317/1-10 (2016).
  • Joseph T. Brice, Tao Liang, Paul L. Raston, Anne B. McCoy, and Gary E. Douberly, “Infrared Stark and Zeeman Spectroscopy of OH-CO: The Entrance Channel Complex along the OH + CO → trans-HOCO Reaction Pathway,” J. Chem. Phys 145, 124310/1-10 (2016).
  • Kuo-Hsiang Hsu, Yu-Hsuan Huang, Yuan-Pern Lee, Meng Huang, Terry A. Miller and Anne B. McCoy, “Manifestations of Torsion-CH Stretch Coupling in the Infrared Specrum of CH3OO,” J. Phys. Chem. A, 120, 4827-4837 (2016).
  • Jason E. Ford and Anne B. McCoy, “Calculating Rovibrationally Excited States of H2D+ and HD2+ by Combination of Fixed Node and Multi-State Rotational Diffusion Monte Carlo,” Chem. Phys. Lett, 645, 15-19 (2016).

All Publications

  1. Anne B. McCoy and Edwin L. Sibert III, “Perturbative Approaches to Highly Excited Molecular Vibrations in H2O, D2O, and HDO,” Chem. Phys. 92, 1893-1901 (1990).
  2. Anne B. McCoy and Edwin L. Sibert III, “Perturbative Studies of the Vibrations of Polyatomic Molecules Using Curvilinear Coordinates,” in Advances in Molecular Vibrations and Collision Dynamics, Vol. 1a, Edited by J. M. Bowman and M. A. Ratner (JAI Press Inc. Greenwich, CT, 1991) pp. 255-282.
  3. Anne B. McCoy and Edwin L. Sibert III, “Perturbative Calculations of Vibrational (J=0) Energy Levels of Linear Molecules in Normal Coordinate Representations,” Chem. Phys. 95, 3476-87 (1991).
  4. Anne B. McCoy and Edwin L. Sibert III, “Calculations of IR Intensities of Highly Excited Vibrational States in HCN Using Van Vleck Perturbation Theory,” Chem. Phys., 95, 3488-93 (1991).
  5. Anne B. McCoy, Darin C. Burleigh and Edwin L. Sibert III, “Rotation-Vibration Interactions in Highly Excited States of SO2 and H2CO,” Chem. Phys., 95, 7449-65 (1991).
  6. Anne B. McCoy and Edwin L. Sibert III, “Extracting Potential Surfaces from Spectra of Highly Excited States of HCN,” Chem. Phys., 97, 2938-47 (1992).
  7. Anne B. McCoy and Edwin L. Sibert III, “Calculation of Rotation-Vibration Spectra of H2O and H2CO,” Phys., 77, 697-708 (1992).
  8. Anne B. McCoy, Yorham Hurwitz and R. Benny Gerber, “Dynamics of Photo-Induced Reactions in Hydrogen-Bonded Clusters: Classical Studies of the Photodissociation of (HCl)2,” Phys. Chem., 97, 12516-22 (1993).
  9. Anne B. McCoy and Edwin L. Sibert III, “Using High Order Van Vleck Perturbation Theory to Fit Molecular Potentials,” in Fitting Molecular Potential Energy Surfaces, edited by M. M. Law, J. M. Hutson and A. Ernesti (CCP6, 1993).
  10. Anne B. McCoy, Alberto Garcia-Vela and R. Benny Gerber, “Solvation Effects on Photochemical Reactions in Weakly Bound Clusters,”in Ultrafast Reaction Dynamics and Solvent Effects, edited by Gauduel and P. J. Rossky (American Institute of Physics, 1994) pp. 516-527.
  11. Anne B. McCoy, R. Benny Gerber and Mark A. Ratner, “A Quantitative Approach to Quantum Dynamics of Hydrogen Transfer: Transition State Dynamics and Decay of ClHCl,” Chem. Phys., 101, 1975-87 (1994).
  12. Aliki Velgiri, Millard H. Alexander, Susan K. Gregurick, Anne B. McCoy and R. Benny Gerber, “Quantum Monte Carlo Studies of Small B(H2)n Clusters,” Chem. Phys., 101, 2577-91 (1994).
  13. Benny Gerber, Anne B. McCoy and Alberto Garcia-Vela, “Dynamics of Photochemical Reactions in Weakly Bound Clusters,” Annu. Rev. of Phys. Chem., 45, 275-314 (1994).
  14. Darin C. Burleigh, Anne B. McCoy and Edwin L. Sibert III, “Rotation-Vibration Mixing of Highly Excited States,” in Molecular Dynamics and Spectroscopy by SEP, edited by R. Field and H. Dai (World Scientific Monograph, 1995) pp. 999-1036.
  15. Benny Gerber, Anne B. McCoy and Alberto Garcia-Vela, “Dynamics of Photochemical Processes in van der Waals and Hydrogen Bonded Clusters,” in Femtosecond Chemistry, edited by J. Manz and L. Wöste (Verlag Chemie, Weinheim, 1995) Vol. 2, pp. 499-531.
  16. Anne B. McCoy, “Transition State Dynamics of X+HX Reactions Using the Time-Dependent Self-Consistent Field Approximation,” Phys., 85, 965-79 (1995).
  17. Anne B. McCoy, “Transition State Dynamics of Chemical Reactions in Clusters: a Six-Dimensional Study of ArClHCl,” Chem. Phys., 103, 986-998 (1995).
  18. Darin C. Burleigh, Anne B. McCoy and Edwin L. Sibert III, “An Accurate Quartic Force Field for Formaldehyde,” Chem. Phys., 104, 480-87 (1996).
  19. Anne B. McCoy and Edwin L. Sibert III, “Canonical Van Vleck Perturbation Theory and its Applications to Studies of Highly Vibrationally Excited States of Polyatomic Molecules,” in Dynamics of Molecules and Chemical Reactions, edited by J. Zhang and R. Wyatt (Marcel Dekker, Inc., 1996) pp. 151-184.
  20. Anne B. McCoy and Edwin L. Sibert III, “The Bending Dynamics of Acetylene,” Chem. Phys. 105, 459-68 (1996).
  21. Edwin L. Sibert III and Anne B. McCoy, “Quantum, Semiclassical and Classical Dynamics of the Bending Modes of Acetylene,” Chem. Phys. 105, 469-78 (1996).
  22. Hurwitz, P. Stern, R. Naaman and A. B. McCoy, “Reactivity Induced by Complex Formation – The Reaction of O(3P) with HCl Dimers,” J. Chem. Phys. 106, 2627-33 (1997).
  23. B. McCoy, M. W. Lufaso, M. Veneziani, S. Atrill and Ron Naaman, “Reactions of oxygen atoms with van der Waals complexes: The effect of complex formation on the internal energy distribution in the products” J. Chem. Phys. 108, 9651-57 (1998).
  24. Anne B. McCoy, “Theoretical Investigations of the Lifetimes of SH (A2Σ+) in Ar-SH and Kr-SH,” Chem. Phys. 109, 170-76 (1998).
  25. Anne B. McCoy, “Approximate Quantum/Classical Approaches for Studying the Transition State Dynamics of Heavy-Light-Heavy Reactions,” Advances in Classical Trajectory Methods, 3, Edited by W. L. Hase (JAI Press Inc. Greenwich, CT, 1998) pp. 183-204.
  26. Anne B. McCoy, “Comparison of self-consistent field treatments of kinetic couplings in calculations on polyatomic molecules,” Phys. Lett. 293, 103 (1998).
  27. Michael W. Lufaso and Anne B. McCoy, “Effects of complex formation on reactions of oxygen with HCl and Ar-HCl,” Phys. 239, 187-97 (1998).
  28. Christopher C. Carter, Terry A. Miller, Hee-Seung Lee, Prakashan P. Korambath, Anne B. McCoy and Edward F. Hayes, “High resolution electronic spectroscopy of Kr-OH/D and an empirical potential energy surface,” Chem. Phys. 110, 1508-20 (1999).
  29. Xudong T. Wu, Anne B. McCoy and Edward F. Hayes, “Rotation vibration interactions in (HF)2: 1. Using parallel super computers to calculate rotation-vibration energy levels,” Chem. Phys. 110, 2354-64 (1999)
  30. Xudong T. Wu, Edward F. Hayes and Anne B. McCoy, “Rotation vibration interactions in (HF)2: 2. rotation-vibration interactions in low-lying vibrational states,” Chem. Phys. 110, 2365-75 (1999).
  31. Christopher C. Carter, Terry A. Miller, Hee-Seung Lee, Anne B. McCoy and Edward F. Hayes, “High resolution electronic spectroscopy and an empirical potential energy surface for Ne-SH/D,” Chem. Phys. 110, 5065-78 (1999).
  32. Lichang Wang and Anne B. McCoy, “Time Dependent Studies of Collinear Reaction Dynamics: a test of mixed quantum/classical time-dependent self-consistent field approximations,” Chem./Chem. Phys. 1, 1227-36 (1999).
  33. Hee-Seung Lee, John M. Herbert and Anne B. McCoy, “Adiabatic Diffusion Monte Carlo approaches for studies of ground and excited state properties of Van der Waals complexes” Chem. Phys. 110,5481-4 (1999).
  34. Lichang Wang, C. Kalyanaraman and Anne B. McCoy, “Time-dependent quantum studies of the O(3P)+HCl reaction,” Chem. Phys.110, 11221-32 (1999).
  35. Hee-Seung Lee, John M. Herbert and Anne B. McCoy, “Structure and Spectroscopy of NenSH (n=1-4) Complexes,” Chem. Phys. 111, 9203-12 (1999).
  36. Hee-Seung Lee, Anne B. McCoy, Lawrence B. Harding, Christopher C. Carter and Terry A. Miller, “High resolution electronic spectroscopy and an empirical potential energy surface for Ne-OH/D,” Chem. Phys. 111, 10053-60 (1999).
  37. Anne B. McCoy and Ron Naaman, “Reactions of oxygen atoms with van der Waals complexes,” Rev. in Phys. Chem. 18, 459-84 (1999).
  38. Yun-Bo Duan, Anne B. McCoy, L. Wang and K. Takagi, “Molecular parameters for 12C and 13C-methanol isotopomers with O-16, 17 and 18,” Chem. Phys. 112, 212-19 (2000).
  39. Holly B. Lavender and Anne B. McCoy, “Transition state dynamics of ArnClHCl complexes (n=0-5): Effects of complex formation on the dynamics and spectroscopy,” Phys. Chem. 104, 644-51 (2000).
  40. Yun-Bo Duan and Anne B. McCoy, “A global fit of the torsion-rotation transitions in the first three torsional states of CH3OD,” Mol. Spect. 199, 302-6 (2000).
  41. Anne B. McCoy, “Diffusion Quantum Monte Carlo on Multiple Potential Surfaces” Phys. Lett. 321, 71-77 (2000).
  42. Christopher C. Carter, Terry A. Miller, Hee-Seung Lee and Anne B. McCoy, “Structure, Dynamics and Spectroscopy of M-HX (M=Ar,Ne,Kr; X=O,S) complexes,” Mol. Struct. 525, 1-45 (2000).
  43. Hee-Seung Lee, Anne B. McCoy, Rafał R. Toczyłowski and Sławomir M. Cybułski, “Theoretical studies of the X 2Π and A 2Σ+ states of the He.OH and Ne.OH complexes,” Chem. Phys. 113, 5736-49 (2000).
  44. Sławomir M. Cybułski, Rafał R. Toczyłowski, Hee-Seung Lee and Anne B. McCoy, “Theoretical studies of the X 2Π and A 2Σ+ states of the He.SH and Ne.SH complexes,” Chem. Phys. 113, 9549-61 (2000).
  45. Lichang Wang, William J. Meurer and Anne B. McCoy, “Multiple Configruation Quantum/Classical Treatments of Reaction Dynamics,” Chem. Phys. 113, 10605-14 (2000).
  46. Anne B. McCoy, “Investigating the Adiabatic Approximation in Quantum Mechanics Through the Analysis of Two Coupled Harmonic Oscillators,” Chem. Ed. 78, 401-4 (2001).
  47. Anne B. McCoy, Lichang Wang and Feng Chen “Quantum/Classical Studies of Photodissociation and Reaction Dynamics in Clusters,” Faraday Discussions 118, 281-94 (2001).
  48. Anne B. McCoy, “Discussions on Cluster Dynamics,” Faraday Discussions 118, pp. 115, 242, 244, 307-14, (2001).
  49. Hee-Seung Lee and Anne B. McCoy, “Quantum Monte Carlo studies of the structure and spectroscopy of the NenOH (A 2Σ+, n = 1-4) van der Waals complexes,” Chem. Phys. 114, 10278-87 (2001).
  50. Anne B. McCoy, Lichang Wang and Feng Chen, “Multi-Configurational Quantum/Classical Approaches for Studying Photodissociation and Reaction Dynamics,” Time-dependent Quantum Dynamics, edited by S. C. Althorpe, G. G. Balint-Kurti and P. Soldan (CCP6, 2001) pp. 1-5.
  51. Anne B. McCoy and Hee-Seung Lee, “Studies of Large Amplitude Motions in Weakly Bound Complexes using Diffusion Monte Carlo,” to appear in Wide-Amplitude Rovibrational Bound States in Polyatomic Molecules, edited by M. M. Law, J. Connor and I. Kozin (CCP6, 2001).
  52. Hee-Seung Lee and Anne B. McCoy, “Rotational and spin-orbit predissociation of Ne-OH(X 2P) and Ne-SH(X 2P),” Phys. Chem./Chem. Phys. 4, 1564-70 (2002).
  53. Hee-Seung Lee and Anne B. McCoy, “Theoretical study of the vibrational states of Ne2-OH and Ne2-SH(A 2S),” J. Chem. Phys. 116, 9677-89 (2002).
  54. Benjamin M. Auer and Anne B. McCoy, “Using Diffusion Monte Carlo to Evaluate the Initial Conditions for Classical Studies of the Photodissociation Dynamics of HCl dimer,” J. Phys. Chem. A 107, 4-12 (2003).
  55. Lichang Wang and Anne B. McCoy, “Quantum/Classical Studies of O(3P) + Ar.HCl Collision Dynamics,” J. Chem. Phys. 119, 1996-2003 (2003).
  56. Feng Chen and Anne B. McCoy, “Investigations of the photodissociation of water using quantum/classical approaches,” J. Phys. Chem. A, 107, 7220-29 (2003).
  57. Anne B. McCoy, Joshua P. Darr, David S. Boucher, Paul R. Winter, Matthew D. Bradke, and Richard A. Loomis, “A combined experimental/theoretical investigation of the He + ICl interactions: I.  The ro-vibronic spectrum of He···ICl complexes in the ICl BX 3–0 region,” J. Chem. Phys., 120, 2677-85 (2004).
  58. Anne B. McCoy, Alex Brown, Bastiaan J. Braams, Xinchuan Huang, Zhong Jin and Joel M. Bowman “Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality,” J. Phys. Chem. A 108, 4991-4 (2004).
  59. Todd Sanford, Django Andrews, Jeff Rathborne, Mark Taylor, Felician Muntean, Matthew Thompson, Anne B. McCoy, Robert Parson and W. Carl Lineberger, “Time resolved solvent rearrangement dynamics,” Faraday Discussions 127, 383-94 (2004).
  60. Alex Brown, Anne McCoy, Bastiaan  J.Braams, Zhong Jin and Joel M. Bowman, “Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab intio direct dynamics approach,” J. Chem. Phys. 121, 4105-16 (2004).
  61. Felician Muntean, Mark S. Taylor, Anne B. McCoy and W. Carl Lineberger, “Femtosecond Study Of Cu(H2O) Dynamics,”  Chem. Phys. 121, 5676-87 (2004). [also appeared in the October 2004 issue of the Virtual Journal of Ultrafast Science]
  62. Mark S. Taylor, Felician Muntean, W. Carl Lineberger and Anne B. McCoy, “A theoretical and computational study of the anion, neutral and cation Cu(H2O) complexes,” J. Chem. Phys., 121, 5688-99 (2004).
  63. Barney Ellison, John M. Herbert, Anne B. McCoy, John F. Stanton and Peter Szalay, “Unimolecular rearrangement of trans-FONO to FNO2. A possible model system for atmospheric nitrate formation” J. Phys. Chem. A 108, 7639-42 (2004).
  64. Feng Chen and Anne B. McCoy, “Quantum/classical studies of the photodissociation dynamics of Ar-H2O,” J. Phys. Chem. A, 108, 8819-26 (2004).
  65. David S. Boucher, Joshua P. Darr, Matthew D. Bradke, Richard A. Loomis and Anne B. McCoy, “A combined experimental/theoretical investigation of the He + ICl interactions: II. Determination of the binding energies of the T-shaped and Linear He···ICl(X,v”=0) isomers,” Phys. Chem./Chem. Phys., 6 5275-82 (2004).
  66. José G. López and Anne B. McCoy, “Classical treatments of quantum mechanical effects in collisions of weakly bound complexes,” Chem. Phys., 308, 267-76 (2005).
  67. Joshua P. Darr, Richard A. Loomis and Anne B. McCoy, “The dissociation dynamics of He···I35Cl(B,v’=2, 3) complexes with varying amounts of internal energy,” J. Chem. Phys. 122, 044318/1-12 (2005). [also appeared in the February 2005 issue of the Virtual Journal of Ultrafast Science]
  68. Mark S. Taylor, Jack Barbera, Claus-Peter Schultz, Felician Muntean, Anne B. McCoy and W. Carl Lineberger, “Femtosecond dynamics of Cu(H2O)2,” J. Chem. Phys. 122, 054310/1-11 (2005). [also appeared in the February 2005 issue of the Virtual Journal of Ultrafast Science]
  69. Eric G. Diken, Jeffrey M. Headrick, Joseph R. Roscioli, Joseph C. Bopp, Mark A. Johnson, Anne B. McCoy, Xinchuan Huang, Stuart  Carter, and Joel M. Bowman “Argon predissociation spectroscopy of the OHH2O and Cl H2O complexes  in the 1000-1900 cm-1 region: Intramolecular bending transitions and the search for the shared proton fundamental in the hydroxide  monohydrate,” J. Phys. Chem. A 109, 571-5 (2005).
  70. Anne B. McCoy, Xinchuan Huang, Stuart Carter, Marc Y. Landeweer and Joel M. Bowman, “Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface,” J. Chem. Phys. 122, 061101/1-4 (2005).
  71. José G. López and Anne B. McCoy, “Transition state dynamics of Arn(IHI) [n = 0-20]” J. Phys. Chem. A 109, 1272-78 (2005).
  72. Eric G. Diken, Jeffrey M. Headrick, Joseph R. Roscioli, Joseph C. Bopp, Mark A. Johnson and Anne B. McCoy, “Fundamental excitations of the shared proton in the H3O2 and H5O2+ complexes,” J. Phys. Chem. A 109, 1487-90 (2005). [fourteenth most accessed J. Phys. Chem. A article between January and June 2005].
  73. Anne B. McCoy, Joseph S. Francisco, Juliane L. Fry, Andrew K. Mollner, and Mitchio Okumura, “Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of ciscis HOONO,” J. Chem. Phys. 122, 104311/1-14 (2005).
  74. Erin S. Whitney, Alex M. Zolot, Joseph S. Francisco Anne B. McCoy and David J. Nesbitt, “Quantum state-resolved reactive scattering of F + C2H6 à HF(v,J) + C2H5” J. Chem. Phys. 122, 124310/1-10 (2005).
  75. Nathan I. Hammer, Eric G. Diken, Joseph R. Roscioli, Evgeniy M. Myshakin, Kenneth D. Jordan, Anne B. McCoy, Xinchuan Huang, Stuart Carter, Joel M. Bowman, and Mark A. Johnson, “The vibrational predissociation spectra of the H5O2+RGn (RG = Ar, Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion,” J. Chem. Phys. 122, 244301/1-10 (2005).
  76. Anne B. McCoy, Xinchuan Huang, Stuart Carter and Joel M. Bowman, “Quantum studies of the vibrations in H3O2 and D3O2,” J. Chem. Phys. 123, 064317/1-14 (2005).
  77. David S. Boucher, David B. Strasfeld and Richard A. Loomis, John M. Herbert, Sara E. Ray and Anne B. McCoy, “Stabilization and ro-vibronic spectra of the T-shaped and linear ground state conformers of a weakly bound Rg-homonuclear dihalogen complex: He ···79Br2” Chem. Phys. 123, 104312/1-14 (2005).
  78. Xinchuan Huang, Anne B. McCoy, Joel M. Bowman, Lindsay M. Johnson, Chandra Savage, Feng Dong and David J. Nesbitt, “Quantum deconstruction of the infrared spectrum of CH5+,” Science 311, 60-63 (2006).
  79. Xinchuan Huang, Lindsay M. Johnson, Joel M. Bowman, Anne B. McCoy, “Deuteration effects on the structure and infrared spectrum of CH5+,” J. Am. Chem. Soc., 128, 3478-9 (2006).
  80. Joseph R. Roscioli, Eric G. Diken, Mark A. Johnson, Samantha Horvath and Anne B. McCoy, “Prying apart a water molecule with anionic H-bonding: A comparative spectroscopic study of the X-.H2O (X=OH, O, F. Cl and Br) binary complexes in the 600 – 3800 cm‑1 region” J. Phys. Chem. A, 110, 4943-52 (2006). [Feature Article]
  81. José G. López and Anne B. McCoy, “Photoelectron spectra of Arn(IHI) (n=0-6,12,20), a theoretical study,” J. Phys. Chem. A 110, 5450-57 (2006).
  82. Eunice X. Li, Ian M. Konan, Marsha I. Lester and Anne B. McCoy, “Spectroscopic characterization of peroxynitrous acid in cis-perp configurations,” J. Phys. Chem. A, 110, 5607-13 (2006).
  83. Gé M. Vissers and Anne B. McCoy, “Initiating the Cl+HCl reaction through HCl overtone excitation of Cl(2P).HCl van der Waals complexes,” J. Phys. Chem. A, 110, 5978-81 (2006).
  84. Anne B. McCoy, “Diffusion Monte Carlo for studying weakly bound complexes and fluxional molecules,” invited review, International Reviews in Physical Chemistry, 25, 77-108 (2006).
  85. Lindsay M. Johnson and Anne B. McCoy, “The evolution of structure in CH5+ and its deuterated analogs,” J. Phys Chem. A, 110, 8213-20 (2006).
  86. Sara E. Ray, Anne B. McCoy, John J. Glennon, Joshua P. Darr, Elizabeth J. Fesser, Jeffrey R. Lancaster and Richard A. Loomis, “Experimental and theoretical investigations of the HeI2 rovibronic spectra in the I2 B-X, 20-0 region,” J. Chem. Phys. 125, 164314 (2006)/1-9.
  87. Anne B. McCoy, “Diffusion Monte Carlo approaches for studying systems that undergo large amplitude vibrational motions,” “Recent Advances in Quantum Monte Carlo Methods vol. 3,” J. B. Anderson and S. M. Rothstein, editors (ACS Symposium Series 953, 2006), pp 147-164.
  88. Charlotte E. Hinkle, Anne B. McCoy, Xinchuan Huang and Joel M. Bowman, “Comment on “Nature of the Chemical Bond in Protonated Methane,” J. Phys. Chem. A 111, 2033-34 (2007).
  89. Jack Barbara, Samantha Horvath, Vladimir Dribinski, Anne B. McCoy and W. Carl Lineberger, “Femtosecond dynamics of Cu(CD3OD),” J. Chem. Phys. 126, 084307/1-10 (2007).
  90. Gabriel M. P. Just, Anne B. McCoy and Terry A. Miller, “Computation of barriers to methyl rotation for the methyl peroxy radical,” J. Chem. Phys. 127 044310/1-11 (2007).
  91. Joshua P. Darr, Andrew C. Crowther, Richard A. Loomis, Sara E. Ray and Anne B. McCoy, “Probing the Dependence of Long-Range, Four-Atom Interactions on Intermolecular Orientation. 1. Molecular Hydrogen and Iodine Monochloride,” Phys. Chem. A 111, 13387-96 (2007).
  92. Laura R. McCunn, Joseph R. Roscioli, Mark A. Johnson and Anne B. McCoy, “Isotope effects on vibrational dynamics of H5O2+,” J. Phys. Chem. B 112, 321-27 (2008) [ T. Hynes Festschrift].
  93. Michael P. Deskevich, Anne B. McCoy, Jeremy M. Hutson and David J. Nesbitt, “Large amplitude quantum mechanics in polyatomic hydrides: A particle-on-a-sphere model for XHn (n=4,5),” J. Chem. Phys 128, 094306/1-13 (2008).
  94. Charlotte E. Hinkle and Anne B. McCoy, “Characterizing Excited States of CH5+ with Diffusion Monte Carlo,” J. Phys. Chem. A 112 2058-64 (2008) [ A. Lester Festschrift].
  95. 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).
  96. 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].
  97. 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].
  98. Samantha Horvath, Anne B. McCoy, Joseph R. Roscioli and Mark A. Johnson, “Vibrationally induced proton transfer in F–.H2O and F–.D2O” Phys. Chem. A 112, 12337-44 (2008).
  99. 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]
  100. 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]
  101. 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).
  102. 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]
  103. 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) [ M. Pitzer Festschrift].
  104. Charlotte E. Hinkle and Anne B. McCoy, “Minimum energy path Diffusion Monte Carlo approach for instigating anharmonic quantum effects: applications to the CH3+ + H2 reaction,” J. Phys. Chem. Letters, 1, 562-67 (2010).
  105. Rachael Relph, Ben Elliott, Ryan P. Steele, Michael Kamrath, Timothy L. Guasco, and Mark A. Johnson, Anne B. McCoy, Eldon Ferguson, Albert A. Viggiano, Daniel Schofield and Kenneth D. Jordan, “How the shape of an H-bonded network controls proton coupled water activation in HONO formation,” Science 327, 308-312 (2010).
  106. 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, 115, 1324-33 (2010). [Lineberger Festschrift].
  107. 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, 115, 1529-38 (2010). [Lineberger Festschrift].
  108. Samantha Horvath, Anne B. McCoy, Ben M. Eliot, Gary H. Weddle, Joseph R. Roscioli and Mark A. Johnson, “Investigations of the infrared intensity patterns in X–.H2O complexes [X = Cl, Br and I] and its deuterated analogs,” Phys. Chem. A, 115, 1556-68 (2010). [Lineberger Festschrift].
  109. Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy, and W. Carl Lineberger, “Solvent-mediated electron hopping: long-range charge transfer in IBr(CO2),” Science, 328, 220-224 (2010) [published in Science Express, March 4, 2010].
  110. K. Mollner, L. Feng, M. K. Sprague, M. Okumura, D. B. Milligan, W. J. Bloss, S. Sander, P. T. Martien, R. A. Harley, A. B. McCoy and W. P. L. Carter, “Rate of Gas Phase Association of Hydroxyl Radical and Nitrogen Dioxide,” Science, 330, 646-649 (2010). [Featured in a Nature Chemistry Perspective in Feb. 2011]
  111. Samantha Horvath, Russell M. Pitzer and Anne B. McCoy, “Theoretical Investigations of the time-resolved photodissociation dynamics of IBr,” J. Phys. Chem. A, 115, 11337-46 (2010) [Klaus Muller-Dethlefs Festschrift].
  112. Anne B. McCoy, “Curious properties of the Morse oscillator” Chem. Phys. Letters, 501, 603-607 (2011).
  113. Timothy L. Guasco, Mark A. Johnson and Anne B. McCoy, “Unraveling anharmonic effects in the vibrational predissociation spectra of H5O2+ and its deuterated analogues,” Phys. Chem. A, 115, 5847-5858 (2011) [V. Buch Memorial Issue].
  114. Kristen M. Vogelhuber, Scott W. Wren, Anne B. McCoy, Kent M. Ervin, W. Carl Lineberger, “Photoelectron spectra of dihalomethyl anions: testing the limits of normal mode analysis,” J. Chem. Phys., 134, 184306 (2011). [13 pages]
  115. Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy and W. Carl Lineberger, “Solvent-Mediated Charge Redistribution in Photodissociation of IBr¯ and IBr¯(CO2),” J. Chem. Phys., 134, 184311(2011). [9 pages]
  116. Joshua P. Darr, Richard A. Loomis, Sara E. Ray-Helmus and Anne B. McCoy, “Probing the Dependence of Long-range, Four-Atom Interactions on Intermolecular Orientation: Hydrogen and Iodine,” J. Phys. Chem. A 115, 7368 – 7377 (2011).
  117. Charlotte E. Hinkle, Andrew S. Petit and Anne B. McCoy, “Diffusion Monte Carlo Studies of low energy ro-vibrational states of CH5+ and its deuterated isotopologues,” J. Mol. Spect., 268, 189-198 (2011).
  118. Helen K. Gerardi, Andrew F. DeBlase, Xiaoge Su, Kenneth D. Jordan, Anne B. McCoy and Mark A. Johnson, “Unraveling the anomalous solvatochromic response of the formate ion vibrational spectrum: An infrared, Ar-tagging study of the HCO2¯, DCO2¯, and HCO2¯H2O ions,” J. Phys. Chem. Letters., 2, 2437-2441 (2011).
  119. Kristen M. Vogelhuber, Scott W. Wren, Christopher J. Shaffer, Robert J. McMahon, Anne B. McCoy and W. Carl Lineberger, “Photoelectron spectroscopy of HC4N,” J. Chem. Phys., 135, 204307/1-9 (2011).
  120. Etienne Garand, Michael Z. Kamrath, Peter A. Jordan, Arron B. Wolk, Anne B. McCoy, Scott J. Miller and Mark A. Johnson, “Direct determination of docking motifs in multiple-contact, non-covalent host-guest linkages through mass-selective vibratonal spectroscopy of cold ionic clusters,” Science, 335, 694-698 (2012). [published in Science Express, Jan. 19, 2012].
  121. Elisa M. Miller, Leonid Sheps, Yu-Ju Lu, Amanda Case, Anne B. McCoy and W. Carl Lineberger, “Resolving Electronic Excited States of ICN using Photoelectron Spectroscopy of ICN,”J. Chem. Phys., 044313/1-8 (2012).
  122. Andrew S. Petit, Bethany A. Wellen and Anne B. McCoy, “Unraveling rotation-vibration mixing in highly fluxional molecules using Diffusion Monte Carlo: Applications to H3+ and H3O+,” J. Chem. Phys., 074101/1-12 (2012).
  123. Amanda S. Case, Elisa M. Miller, Joshua P. Martin, Yu-Ju Lu, Leonid Sheps, Anne B. McCoy, and W. Carl Lineberger, “Dynamic Mapping of CN Rotation Following Photoexcitation of ICN,”Angewandte Chemie, 51, 2651-2653 (2012) [VIP article].
  124. Anne B. McCoy, Charlotte E. Hinkle and Andrew S. Petit, “Studying Properties of Floppy Molecules Using Diffusion Monte Carlo” submitted for inclusion in “Recent Advances in Quantum Monte Carlo Methods vol. 4,” (ACS Symposium Series, 2012), pp 147-155.
  125. Helen K. Gerardi, Christopher M. Leavitt, Andrew F. DeBlase, Mark A. Johnson, Anne B. McCoy, Xiaoge Su and Kenneth D. Jordan, “Structural characterization of electron-induced proton transfer in the formic acid dimer anion, (HCOOH)2, with vibrational and photoelectron spectroscopies,” J. Chem. Phys., 134, 134318/1-8 (2012).
  126. Anne B. McCoy, Christopher M. Leavitt, Timothy L. Guasco, Solveig G. Olsen and Mark A. Johnson, “Vibrational manifestations of strong non-Condon effects in the H3O+.X3 (X=Ar, N2, CH4, H2O) complexes: Microscopic analogues of the association band in the vibrational spectrum of water,” PCCP, 14, 7205-7214 (2012) [Perspective Article].
  127. Charlotte E. Hinkle and Anne B. McCoy, “Isotopic effects on the dynamics of the CH3+ + H2à CH5+ à CH3+ + H2 reaction,” J. Phys. Chem. A, 116, 4687–4694 (2012).
  128. Melanie A. Roberts, Chandra Savage, Feng Dong, Erin N. Sharp-Williams, Anne B. McCoy, and David J. Nesbitt, “Sub-Doppler Infrared Spectroscopy of CH2D Radical in a Slit Supersonic Jet: Isotopic Symmetry Breaking in the CH Stretching Manifold,” J. Chem. Phys., 136, 234308/1-12 (2012).
  129. D. Mosley, T. C. Cheng, A. B. McCoy and M. A. Duncan, “Infrared spectroscopy of the mass 31 cation: Protonated formaldehyde vs methoxy,” J. Phys. Chem. A, 116, 9287-9294 (2012).
  130. Zhou Lin and Anne B. McCoy, “Signatures of large amplitude vibrations in the spectra of H5+ and D5+,” J. Phys. Chem. Letters, 3, 3690-3696 (2012).
  131. Andrew S. Petit, Bethany A. Wellen and Anne B. McCoy, “Using fixed-node diffusion Monte Carlo to investigate the effects of rotation-vibration coupling in highly fluxional asymmetric top molecules: Application to H2D+,” J. Chem. Phys., 138, 013105/1-11 (2013).
  132. Anne B. McCoy, “Potential energy surfaces and properties of ICN and ICN,” International Journal of Quantum Chemistry, 113, 366-374 (2013).
  133. Anne B. McCoy and Ron W. Darbeau, “Revision of the ACS Guidelines for Bachelor’s Degree Programs,” J. Chem. Educ., 90, 398-400 (2013).
  134. Benjamin J. Knurr, Anne B. McCoy and J. Mathias Weber, “Vibrationally induced charge transfer in a bimolecular model complex in Vacuo,” J. Chem. Phys., 138, 224301/1-6, (2013).
  135. Andrew F. DeBlase, Steven Bloom, Thomas Lectka, Kenneth D. Jordan, Anne B. McCoy, and Mark Johnson, “Origin of the diffuse vibrational signature of a cyclic intramolecular proton bond: anharmonic analysis of protonated 1,8-disubstituted naphthalene ions,” J. Chem. Phys., 139, 024301/1-9, (2013).
  136. Joshua P. Martin, Amanda S. Case, Quanli Gu, Joshua P. Darr, Anne B. McCoy, and W. Carl Lineberger, “Photofragmentation dynamics of ICN(CO2)n clusters following visible excitation,” J. Chem. Phys. 139, 064315/1-10 (2013).
  137. Andrew S. Petit and Anne B. McCoy, “Diffusion Monte Carlo in internal coordinates,” J. Phys. Chem. A 117, 7009-7018 (2013) [Bowman Festschrift].
  138. Matthew K. Sprague, Laura A. Mertens, Heather N. Widgren, Mitchio Okumura, Stanley P. Sander and Anne B. McCoy, “Cavity Ringdown Spectroscopy of the Hydroxy-Methyl-Peroxy Radical,” J. Phys. Chem. A 117, 10006-10017 (2013) [Oka Festschrift].
  139. Christopher M. Leavitt, Andrew F. DeBalse, Michael van Stipdonk, Anne B. McCoy and Mark A. Johnson, “Hiding in plain sight: Unmasking the diffuse spectral signatures of the protonated N-terminus in simple peptides,” J. Phys. Chem. Letters, 4, 3450–3457, (2013).
  140. Zhou Lin and Anne B. McCoy, “Investigation of the Structure and Spectroscopy of H5+ Using Diffusion Monte Carlo,” J. Phys. Chem. A, 117, 11725-11736 (2013) [Wittig Festschrift].
  141. Amanda S. Case, Anne B. McCoy and W. Carl Lineberger, “Dynamics of Small, Ultraviolet-excited ICN Cluster Anions,” J. Phys. Chem. A, 117, 13310-13318 (2013) [ A. Miller Festschrift].
  142. Zhou Lin and Anne B. McCoy, “The role of large-amplitude motions in H5+ in the H3+ + H2 reaction,” J. Chem. Phys, 140, 114305, (2014).
  143. Anne B. McCoy, “The role of electrical anharmonicity in the association band in the water spectrum,” J. Phys. B, 118, 8286–8294 (2014) [ L. Skinner Festschrift].
  144. Bernice Opoku-Agyeman, Amanda S. Case, Julia Lehman, W. Carl Lineberger and Anne B. McCoy, “Nonadiabatic photofragmentation dynamics of BrCN,” Chem. Phys., 141, 084305 (2014).
  145. Andrew S. Petit, Jason E. Ford and Anne B. McCoy, “Simultaneous Evaluation of Multiple Rotationally Excited States of H3+, H3O+ and CH5+ Using Diffusion Monte Carlo,” J. Phys. Chem. A, 118, 7206-7220 (2014) [ D. Jordan Festschrift].
  146. Christopher J. Johnson, Laura C. Dzugan, Arron B. Wolk, Christopher M. Leavitt, Joseph A. Fournier, Anne B. McCoy and Mark A. Johnson, “Microhydration of Contact Ion Pairs in M2+OH∙(H2O)n=1-5 (M=Mg, Ca) Clusters: Spectral Manifestations of a Mobile Proton Defect in the First Hydration Shell,” J. Phys. Chem. A, 118, 7590-7597 (2014) [ D. Jordan Festschrift].
  147. Nadja Heine, Eric G. Kratz, Risshu Bergmann, Daniel P. Schofield, Knut R. Asmis, Kenneth D. Jordan and Anne B. McCoy, “Vibrational Spectroscopy of the Water-Nitrate Complex in the OH Stretching Region,” J. Phys. Chem. A, 118, 8188–8197 (2014) [ Castleman Festschrift].
  148. Fang Liu, Joseph M. Beames, Andrew S. Petit, Anne B. McCoy and Marsha I. Lester, “Infrared driven unimolecular reaction of CH3CHOO Criegee intermediates to OH radical products,” Science, 345, 1596-1598 (2014).
  149. Joseph A. Fournier, Conrad T. Wolke, Christopher J. Johnson, Anne B. McCoy and Mark A. Johnson, “Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF4] and [EMMIM][BF4] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions,” in preparation, submitted to J. Chem. Phys, 142, 064306/1-1-7 (2015).
  150. Conrad T. Wolke, Fabian Menges, Joseph A. Fournier, Olga Gorlova, Gary H. Weddle, Mark A. Johnson, Nadja Heine, Tim Esser, Harald Knorke, Knut R. Asmis and Anne B. McCoy, Daniel J. Arismendi-Arrieta, Rita Prosmiti, and Francesco Paesani, “Thermodynamics of water dimer dissociation in the primary hydration shell of the iodide ion with temperature-dependent vibrational predissociation spectroscopy,” J. Phys. Chem. A 119, 1859-1866 (2015).
  151. Janos Sarka, Csaba Fabri, Tamas Szidarovsky, Attila G. Csaszar, Zhou Lin and Anne B. McCoy, “Modeling rotations, vibrations and rotational couplings in astructural molecules: A case study based on the H5+ molecular ion,” Mol. Phys. 113, 1873-1883 (2015). [Special Issue for Nicholas Handy.
  152. D. Mosley, J. W. Young, M. Huang, A. B. McCoy and M. A. Duncan, “Infrared Spectroscopy of the Methanol Cation and its Methylene-Oxonium Isomer J. Chem. Phys., 142, 114301/1-9 (2015).
  153. Patrick J. Kelleher, Christopher J. Johnson, Joseph A. Fournier, Mark A. Johnson, and Anne B. McCoy, “Persistence of dual free internal rotation in the helium “tagged” NH4+(H2O) ion-molecule complex: An unexpected dividend of quantum delocalization” Phys. Chem. A, 119, 4170-4176 (2015).
  154. Thomas J. Wenzel, Anne B. McCoy and Clark R. Landis, “An overview of the changes in the 2015 ACS Guidelines for Bachelor’s Degree Programs,” J. Chem. Ed., 92, 965-968 (2015).
  155. Melanie L. Marlett, Zhou Lin and Anne B. McCoy, “Rotation/Torsion Coupling in H5+ Using Diffusion Monte Carlo,” J. Phys. Chem. A, 119, 9405-9413 (2015).
  156. Zhou Lin and Anne B. McCoy, “Large-Amplitude Motions of H5+ in the Proton Transfer Reaction Between H3+ and H2,” J. Phys. Chem. A, 119, 12109-12118 (2015). [part of the special issue on The Dynamics of Molecular Collisions].
  157. Conrad T. Wolke, Andrew F. DeBlase, Christopher M. Leavitt, Anne B. McCoy, and Mark A. Johnson, “On The diffuse vibrational signature of a single proton embedded in the oxalate scaffold, HO2CCO2¯,” J. Phys. Chem. A, 119, 13018-13024 (2015).
  158. Yi Fang, Fang Liu, Victoria P. Barbre, Stephen J. Klippenstein, Anne B. McCoy and Marsha I. Lester, “Communication: Real time observation of unimolecular decay of Criegee intermediates to OH radical products,” J. Chem. Phys. 144, 061102/1-4 (2016).
  159. Allan M. Oliviera, Julia H. Lehman, Anne B. McCoy and W. Carl Lineberger, “Photoelectron Spectroscopy of cis-Nitrous Acid Anion (cis-HONO),” 120, 1652-1660 (2016).
  160. Jason E. Ford and Anne B. McCoy, “Calculating Rovibrationally Excited States of H2D+ and HD2+ by Combination of Fixed Node and Multi-State Rotational Diffusion Monte Carlo,” Chem. Phys. Lett, 645, 15-19 (2016).
  161. Kuo-Hsiang Hsu, Yu-Hsuan Huang, Yuan-Pern Lee, Meng Huang, Terry A. Miller and Anne B. McCoy, “Manifestations of Torsion-CH Stretch Coupling in the Infrared Specrum of CH3OO,” J. Phys. Chem. A, 120, 4827-4837 (2016).
  162. Joseph T. Brice, Tao Liang, Paul L. Raston, Anne B. McCoy, and Gary E. Douberly, “Infrared Stark and Zeeman Spectroscopy of OH-CO: The Entrance Channel Complex along the OH + CO → trans-HOCO Reaction Pathway,” J. Chem. Phys 145, 124310/1-10 (2016).
  163. Allan M. Oliveira, Julia H. Lehman, Anne B. McCoy and W. Carl Lineberger, “Photoelectron Spectroscopy of the Hydroxymethoxide Anion, H2C(OH)O” Chem. Phys. 145, 124317/1-10 (2016).
  164. Olga Gorlova, Conrad T. Wolke, Joseph W. DePalma, Antonio Brathwaite, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Anne B. McCoy, and Mark A. Johnson, “Characterization of the primary hydration shell of the hydroxide ion with H2 tagging vibrational spectroscopy of the OH¯(H2O)n=2,3 and OD¯(D2O)n=2,3 clusters,” J. Chem. Phys. 145, 134304/1-8 (2016).
  165. T. Mauney, J. D. Mosley, L. R. Madison, A. B. McCoy, and M. A. Duncan, “Infrared Spectroscopy and Theory of the Formaldehyde Cation and its Hydroxymethylene Isomer,” J. Chem. Phys 145 174303 (2016).
  166. Conrad T. Wolke, Joseph A. Fournier, Laura C. Dzugan, Matias R. Fagiani, Tuguldur T. Odbadrakh, Harald Knorke, Anne B. McCoy, Kenneth D. Jordan, Knut R. Asmis and Mark A. Johnson, “Spectroscopic snapshots of the proton transfer mechanism in water: Vibrational spectra of frozen protonated water clusters reveal the cooperative structural deformations at the heart of the intermolecular proton transfer event,” Science 354, 1131-1135 (2016).
  167. Yi Fang, Fang Liu, Victoria P. Barber, Stephen J. Klippenstein, Anne B. McCoy, and Marsha I. Lester, “Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products,” 145, 234308 (2016).
  168. Yi Fang, Victoria P. Barber, Stephen J. Klippenstein, Anne B. McCoy, and Marsha I. Lester, “Tunneling effects in the unimolecular decay of (CH3)2COO Criegee intermediates to OH radical products,” 146, 134307 (2017).
  169. Stephanie M. Craig, Fabian S. Menges, Chinh H. Duong, Joanna K. Denton, Lindsey R. Madison, AnneB. McCoy, and Mark A. Johnson, “Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion,” PNAS, E4706-E4713 (2017).
  170. Chinh H. Duong, Olga Gorlova, Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Anne B. McCoy, Qu Wu and Joel M. Bowman, “Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory,” J. Phys. Chem. Lett. 8, 3782-3789 (2017).
  171. Gao-Lei Hou, Xue-Bin Wang, Anne B. McCoy and Weston Thatcher Borden, “Experimental and Theoretical Studies of the F.+H-F Transition-State Region by Photodetachment of [F-H-F],” J. Phys. Chem. A, 121, 7895-7902 (2017).
  172. Nan Yang, Chinh H. Duong, Patrick J. Kelleher, Mark A. Johnson and Anne B. McCoy, “Isolation of site-specific anharmonicities of individual water molecules in the I(H­2O)2 complex using tag-free, isotopomer selective IR-IR double resonance,” Chem. Phys. Lett., 8, 3782-3789 (2017).
  173. Laura C. Dzugan, Jamie Matthews, Amitabha Sinha and Anne B. McCoy, “Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH3OOH and HOOH,” J. Phys. Chem. A, 121, 9262-9274 (2017) DOI:1021/acs.jpca.7b09778.
  174. Meng Huang, Terry A. Miller, Anne B. McCoy, Kuo-Hsiang Hsu, Yu-Hsuan Huang and Yuan-Pern Lee, “ Modeling the CH Stretch/Torsion/Rotation Couplings in Methyl Peroxy (CH3OO),” J. Phys. Chem. A, 121, 9619-9630 (2017). DOI: 1021/acs.jpca.7b10784.
  175. Bernice Opoku-Agyeman and Anne B. McCoy, “Surface Hopping Study of the Photodissociation Dynamics of ICN and BrCN,” Chem. Phys. Lett., 693, 101-106 (2018).
  176. Duc-Trung Nguyen, Timothy C. Steimle, Ivan Kozyryev, Meng Huang and Anne B. McCoy, “Fluorescence Branching Ratios and Magnetic Tuning of the Visible Spectrum of SrOH,” J. Mol. Spect., 347, 7-18 (2018).
  177. C. McDonald, II, J. P. Wagner, A. B. McCoy and M. A. Duncan, “Near-Infrared Spectroscopy and Anharmonic Theory of Protonated Water Clusters: Higher Elevations in the Hydrogen Bonding Landscape,” J. Phys. Chem. Lett, 9, 5665-5671 (2018).
  178. Zlatko Bacic, et al., “Precise characterisation of isolated molecules: general discussion,” Faraday Discussions, 212, 137-155 (2018).
  179. Dimitri Babikov, et al. “Quantum dynamics of isolated molecules: general discussion,” Faraday Discussions, 212, 281-306 (2018).
  180. Loren Ban, et al. “Molecules in confinement in liquid solvents: general discussion,” Faraday Discussions, 212, 383-397 (2018).
  181. Laura C. Dzugan, Ryan J. DiRisio, Lindsey R. Madison and Anne B. McCoy, “Spectral signatures of proton delocalization in H+(H­2O)n=1-4 ions,” Faraday Discussions, 212, 443-466 (2018).
  182. Zlatko Bacic, et al., “Molecules in confinement in clusters, quantum solvents and matrices: general discussion,” Faraday Discussions, 212, 569-601 (2018).
  183. Chinh H. Dong, Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Ryan J. DiRisio, Anne B. McCoy, Qi Yu, Joel M. Bowman, Bryan V. Henderson and Keneth D. Jordan, “Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR-IR Double-Resonance Photoexciation: Isolating the Spectral Signatures of a Single OH Groiup in the Hydronium Ion Core,” J. Phys. Chem. A 122, 9275-9284 (2018).
  184. Mark A. Boyer, Ondrej Marsalek, Joseph P. Heindel, Thomas E. Markland, Anne B. McCoy and Sotiris S. Xantheas, “Beyond Badger’s Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds,” J. Phys. Chem. Lett., 10, 918-924 (2019).
  185. Nan Yang, Chinh H. Duong, Patrick J. Kelleher, Anne B. McCoy and Mark A. Johnson, “Deconstructing water’s diffuse OH steretching vibrational spectrum with cold clusters,” Science, 364, 275-278 (2019).
  186. Meredith E. Fore and Anne B. McCoy, “Statistical Analysis of the Effect of Deuteration on Quantum Delocalization in CH5+”, J. Phys. Chem. A, 123 4623-4631 (2019).
  187. Victor Guang Ming Lee, Lindsey R. Madison and Anne B. McCoy, “Evaluation of Matrix Elements Using Diffusion Monte Carlo Wave Functions,” J. Phys. Chem. A, 123 4370-4378(2019).
  188. Victoria P. Barber, Shubhrangshu Pandit, Vincent J. Esposito, Anne B. McCoy and Marsha I. Lester, “CH Stretch Activation of CH3CHOO: Deep Tunneling to Hydroxyl Radical Products”, J. Phys. Chem. A, 123, 2559-2569 (2019).
  189. Victor Guang Ming Lee and Anne B. McCoy, “An Efficient Approach for Studies of Water Clusters Using Diffusion Monte Carlo,” J. Phys. Chem. A , 123, 8063 (2019).
  190. Chinh H. Duong, Nan Yang, Mark. A. Johnson, Ryan J. Dirisio, Anne B. McCoy, Qu Yu and Joel M. Bowman, “Disentangling the Complex Vibrational Mechanisms of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds,” J. Phys. Chem. A, 123, 7965 (2019).

EDITORIAL MATERIAL (when multiple citations are provided, the same editorial appeared in two or more journals):

  1. Anne B. McCoy, Anna I. Krylov and Victoria Buch, “Tribute to R. Benny Gerber,” J. Phys. Chem. A, 113, 7161-2 (2009).
  2. Mark A. Johnson and Anne B. McCoy, “Tribute to W. Carl Lineberger,” J. Phys. Chem. A, 115, 1225-6 (2010).
  3. George C. Schatz, Anne B. McCoy, Sharon Hammes-Schiffer and Catherine J. Murphy, “Editorial: New Deputy Editors for the Journal of Physical Chemistry A, B and C,” J. Phys. Chem. A 115 (2011), 6319-20; J. Phys. Chem. B 115 (2011), 7711-7712; J. Phys. Chem. C, 115, 11889-11890 (2011).
  4. Cynthia Larive and Anne B. McCoy, “Comment column: Evolution of the ACS Guidelines for Undergraduate Programs – What’s Next?” C&E News, 90(1) 29 (2012).
  5. Anne B. McCoy, Sharon Hammes-Schiffer, Catherine J. Murphy and George C. Schatz, “Editorial for January 2012 for JPC A/B/C,” J. Phys. Chem. A 116, 1-2 (2012); J. Phys. Chem. B, 116, 1-2 (2012); J. Phys. Chem. C, 116, 1-2 (2012).
  6. Anne B. McCoy, Sharon Hammes-Schiffer, Catherine J. Murphy, Prashant Kamat and George C. Schatz, “Editorial: New Subsections for JPC A/B/C and JPC Letters,” J. Phys. Chem. A 116, 3507 (2012); J. Phys. Chem. B, 116, 4117 (2012); J. Phys. Chem. C, 116, 7611 (2012); J. Phys. Chem. Letters, 3 (2012).
  7. Anne B. McCoy and Ron C. Estler, “Comment column: Revising the ACS Guidelines for Undergraduate Programs,” C&E News, 90(39) 39 (2012).
  8. Anne B. McCoy, Sharon Hammes-Schiffer, Catherine J. Murphy and George C. Schatz, “Editorial for January 2013 for JPC A/B/C,” J. Phys. Chem. A, 117, 1-2 (2013); J. Phys. Chem. B, 117, 1-2 (2013); J. Phys. Chem. C, 117, 1-2 (2013).
  9. Anne B. McCoy and Ron Darbeau, “Comment column: Developing a Framework for Effective Chemistry Education,” C&E News,” 91(24), 40 (2013).
  10. Anne B. McCoy and Ron Darbeau, “Comment column: Massaging the Guidelines: A Progress Report on the Status of the Guidelines Revision,” C&E News, 91(46), 33 (2013).
  11. Andrew M. Ellis, Michael, C. Heaven and Anne B. McCoy, “Tribute to Terry A. Miller,” J. Phys. Chem. A, 117, 13207-13209 (2013).
  12. Anne B. McCoy, Sharon Hammes-Schiffer, Catherine J. Murphy and George C. Schatz, “Editorial for January 2014 for JPC A/B/C,” J. Phys. Chem. A, 118, 1-3 (2014); J. Phys. Chem. B, 118, 1-3 (2014); J. Phys. Chem. C, 118, 1-3 (2014).
  13. Anne B. McCoy and Gustavo Scuseria, “Editorial: Developments in Theoretical Chemistry,” J. Phys. Chem. A 118, 1759-1760 (2014) and J. Chem. Theory Comput. 10, 895-896 (2014).
  14. Anne B. McCoy, Sharon Hammes-Schiffer, Catherine J. Murphy and George C. Schatz, “Editorial: EFRC Feature Articles,” J. Phys. Chem. C, 118, 13329 (2014).
  15. Anne B. McCoy and Thomas Wenzel, “Comment column: ACS Guidelines for Bachelor Degree Programs: Revisions Near Completion” C&E News, 92(46), 45 (2014).
  16. Anne B. McCoy, Joan-Emma Shea, Catherine J. Murphy and George C. Schatz, “Editorial for January 2015 for JPC A/B/C,” J. Phys. Chem. A, 119, 1-4 (2015); J. Phys. Chem. B, 119, 1-4 (2015); J. Phys. Chem. C, 119, 1-4 (2015).
  17. Anne B. McCoy, Joan-Emma Shea, Catherine J. Murphy and George C. Schatz, “Editorial for January 2016 for JPC A/B/C,” J. Phys. Chem. A, 120, 1-4 (2016); J. Phys. Chem. B, 120, 1-4 (2016); J. Phys. Chem. C, 120, 1-4 (2016).
  18. Anne B. McCoy, Joan-Emma Shea, Catherine J. Murphy and George C. Schatz, “Editorial for January 2017 for JPC A/B/C,” J. Phys. Chem. A, 121, 1-3 (2017); J. Phys. Chem. B, 121, 1-3 (2017); J. Phys. Chem. C, 121, 1-3 (2017).
  19. Daniel Crawford and Anne B. McCoy, “Viewpoint: “New Physical Insights” in Theoretical and Computational Studies,” J. Phys. Chem. A, 121, 4850 (2017).
  20. Hua Guo and Anne B. McCoy, “Viewpoint: Considering “Physical Insights” in Theoretical Studies of Gas Phase Processes,” J. Phys. Chem. A, 121, 4853-4854 (2017).
  21. George C. Schatz, Anne B. McCoy, Joan-Emma Shea, Catherine J. Murphy, Gregory Scoles, “Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists, Phys. Chem. A, 121, 8185-8187 (2017); J. Phys. Chem. B, 121, 9983-9985 (2017); J. Phys. Chem. C, 121, 23849-23851 (2017); J. Phys. Chem. Lett, 8, 5306-5308 (2017).
  22. Anne B. McCoy, Joan-Emma Shea, Catherine J. Murphy and George C. Schatz, “Editorial for January 2017 for JPC A/B/C,” J. Phys. Chem. A, 122, 1-xx (2018); J. Phys. Chem. B, 122, 1-xx (2018); J. Phys. Chem. C, 122, 1-xx (2018).