Peterson Research Group

Publications from the Peterson Group

1983-90 1991-93 1994-96 1997-98 1999-2000 2001-2002

2003-2004 2005-2006 2007-2008 2009-10 2011-12 2013

2014 2015 2016 2017 2018 2019 2020 2021

2022 2023 2024

This page last updated: 10/10/24

1983

1. R. Kannagi, D. Roelcke, K.A. Peterson, Y. Okada, S.B. Levery, S. Hakomori, Characterization of an epitope (determinant) structure in a developmentally regulated glycolipid antigen defined by a cold agglutinin F1, recognition of a-sialosyl and a-L-fucosyl groups in a branched structure, Carbohydr. Res. 120, 143 (1983).

1987

2. K.A. Peterson and R.C. Woods, An ab initio investigation of the spectroscopic properties of BCl, CS, CCl⁺, BF, CO, CF⁺, N₂, CN^-, and NO⁺, J. Chem. Phys. 87, 4409 (1987).

1988

3. K.A. Peterson and R.C. Woods, An investigation of the HBCl⁺ - BClH⁺system by Møller Plesset perturbation theory, J. Chem Phys. 88, 1074 (1988).

4. K.A. Peterson and R.C. Woods, Predictions of the rotational and vibrational spectra of SiF⁺, PO⁺, and NS⁺ by Møller Plesset perturbation theory, J. Chem. Phys. 89, 4929 (1988).

5. R.H. Petrmichl, K.A. Peterson, and R.C. Woods, The microwave spectrum of SiF⁺, J. Chem. Phys. 89, 5454 (1988).

1989

6. K.A. Peterson and R.C. Woods, Ground state spectroscopic and thermodynamic properties of AlO^-, SiN^-, CP^-, BS^-, and BO^- , J. Chem. Phys. 90, 7239 (1989).

1990

7. K.A. Peterson and R.C. Woods, Configuration interaction potential energy and dipole moment functions for thirteen 22 electron diatomics, J. Chem. Phys. 92, 6061 (1990).

8. K.A. Peterson and R.C. Woods, An ab initio investigation of the spectroscopic properties of ClF, ArF⁺, SF^-, and ClO^- , J. Chem. Phys. 92, 7412 (1990).

9. K.A. Peterson and R.C. Woods, An ab initio study of the 24-electron radicals PF, SO, NCl, SF⁺, ClO⁺, SiF^-, PO^-, NS^-, and CCl^- in their X³Σ^- electronic states, J. Chem. Phys. 93, 1876 (1990).

10. K.A. Peterson, R.C. Woods, P. Rosmus, and H.-J. Werner, Spectroscopic properties of the X¹Σ⁺ and a³Π electronic states of CF⁺, SiF⁺, and CCl⁺ by multireference configuration interaction, J. Chem. Phys. 93, 1889 (1990).

11. K.A. Peterson, R.C. Mayrhofer, and R.C. Woods, Configuration interaction spectroscopic properties of X²Σ⁺ HCN⁺ and X²Π HNC⁺ , J. Chem. Phys. 93, 4946 (1990).

12. K.A. Peterson, R.C. Mayrhofer, and R.C. Woods, The potential energy and dipole moment surfaces of NF₂ and O₃^- by complete active space self-consistent field, J. Chem. Phys. 93, 5020 (1990).

13. K.A. Peterson and R.C. Woods, Theoretical dipole moment functions involving the a³Π and a³Σ⁺ electronic states of CO , J. Chem. Phys. 93, 5029 (1990).

1991

14. K.A. Peterson, R.C. Mayrhofer, E.L. Sibert III, and R.C. Woods, Complete active space self-consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O₃, CF₂, NO₂^-, and NF₂⁺ , J. Chem. Phys. 94, 414 (1991).

15. K.A. Peterson, R.C. Mayrhofer, and R.C. Woods, Spectroscopic properties of OCS and OCCl⁺ by Møller Plesset Perturbation theory and configuration interaction, J. Chem. Phys. 94, 431 (1991).

16. R.H. Petrmichl, K.A. Peterson, and R.C. Woods, The microwave spectrum of PO⁺: comparison to SiF⁺ , J. Chem. Phys. 94, 3504 (1991).

17. K.A. Peterson, R.H. Petrmichl, R. McClain, and R.C. Woods, Submillimeter wave spectroscopy of XeH⁺ and XeD⁺ , J. Chem. Phys. 95, 2352 (1991).

18. K.A. Peterson and R.C. Woods, Spectroscopic constants and dipole moment functions of the 22-electron dications SiNe⁺⁺, PF⁺⁺, SO⁺⁺, NCl⁺⁺, and CAr⁺⁺ , J. Chem. Phys. 95, 3528 (1991).

1992

19. C. Hampel, K.A. Peterson, and H.-J. Werner, A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods, Chem. Phys. Lett. 190, 1 (1992).

20. K.A. Peterson and H.-J. Werner, Multireference configuration interaction calculations of the low-lying electronic states of ClO₂, J. Chem. Phys. 96, 8948 (1992).

1993

21. K.A. Peterson and H.-J. Werner, A multireference CI study of the low-lying electronic states of ClO₂⁺ and the ground X¹A₁ state of ClO₂^- , J. Chem. Phys. 99, 302 (1993).

22. K.A. Peterson, R.A. Kendall, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides, J. Chem. Phys., 99, 1930 (1993).

23. K.A. Peterson, R.A. Kendall, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics, J. Chem. Phys. 99, 9790 (1993).

1994

24. D. Feller, E.D. Glendening, R.A. Kendall, and K.A. Peterson, An extended basis set ab initio study of Li⁺(H₂O)_n, n=1-6, J. Chem. Phys., 100, 4981 (1994).

25. K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H + H₂ → H₂ + H reaction, J. Chem. Phys. 100, 7410 (1994).

1995

26. K.A. Peterson, Accurate multireference configuration interaction calculations on the lowest ¹Σ⁺and ³Π electronic states of C₂, CN⁺, BN, and BO⁺, J. Chem. Phys. 102, 262 (1995).

27. K.A. Peterson and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. VII. The structure and binding energy of the HF dimer, J. Chem. Phys. 102, 2032 (1995).

28. K.A. Peterson and T.H. Dunning, Jr., Intrinsic errors in several ab initio methods: The dissociation energy of N₂, J. Phys. Chem. 99, 3898 (1995).

29. E.D. Glendening, D. Feller, K.A. Peterson, E.A. McCullough, Jr., and R.J. Miller, The dipole moment and magnetic hyperfine properties of the excited A²Σ⁺ (3sσ) Rydberg state of nitric oxide, J. Chem. Phys. 103, 3517 (1995).

30. Y. Pak, R.C. Woods, and K.A. Peterson, A coupled cluster study of the structure, spectroscopic properties, and isomerization path for NCS^- and CNS^-, J. Chem. Phys. 103, 9304 (1995).

31. T.-M. Chang, K.A. Peterson, and L.X. Dang, Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride, J. Chem. Phys. 103, 7502 (1995).

1996

32. D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Ab initio investigation of the N₂-HF complex: Accurate structure and energetics, J. Chem. Phys., 104, 5883 (1996).

33. Y. Pak, R.C. Woods, and K.A. Peterson, A coupled cluster study of the spectroscopic properties and electric dipole moment functions of nitrous sulfide (NNS), J. Chem. Phys., 104, 7073 (1996).

34. M.I. McCarthy, K.A. Peterson, and W.P. Hess, Electronic structure of sodium nitrate: Investigations of laser desorption mechanisms, J. Phys. Chem., 100, 6708 (1996).

35. K.A. Peterson and H.-J. Werner, The photodissociation of ClO₂: Potential energy surfaces of OClO → Cl + O₂, J. Chem. Phys. 105, 9823 (1996).

1997

36. K.A. Peterson and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CH_n and C₂H_n (n=1-4) series, J. Chem. Phys. 106, 4119 (1997).

37. Y. Pak, R.C. Woods, and K.A. Peterson, Coupled cluster spectroscopic properties and isomerization pathway for the cyanate/fulminate isomer pair, NCO^-/CNO^- , J. Chem. Phys. 106, 5123 (1997).

38. T.-M. Chang, L.X. Dang, and K.A. Peterson, Computer simulation of chloroform with a polarizable potential model, J. Phys. Chem. B 101, 3413 (1997).

39. Y. Pak, R.C. Woods, and K.A. Peterson, Coupled cluster prediction of vibrational band intensities for SiF₂ and PF₂⁺, J. Chem. Phys 106, 8283 (1997).

40. K.A. Peterson, Accurate ab initio near-equilibrium potential energy and dipole moment functions of HOCl and HOBr, Spectrochim. Acta A 53, 1051 (1997). (special issue)

41. K.A. Peterson and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. XI. Energetics of the elementary reactions F+H₂, O+H₂, and H'+HCl, J. Phys. Chem.A, 101, 6280 (1997).

42. D. Feller and K.A. Peterson, Hydrogen fluoride: A critical comparison of theoretical and experimental results, J. Mol. Struct. (Theochem) 400, 69 (1997). (special issue)

43. K.A. Peterson and T.H. Dunning, Jr., The CO molecule: The role of basis set and correlation treatment in the accurate calculation of molecular spectroscopic properties, J. Mol. Struct. (Theochem) 400, 93 (1997). (special issue)

44. K.A. Peterson, A.K. Wilson, D.E. Woon, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. XII. Core correlation effects on the homonuclear diatomic molecules B₂ - F₂, Theor. Chem. Acc. 97, 251 (1997). (special issue)

45. D.A. Dixon, D. Feller, and K.A. Peterson, Accurate calculations of the electron affinity and ionization potential of the methyl radical, J. Phys. Chem. A 101, 9405 (1997).

46. S.S. Kumaran, M.-C.Su, K.P. Lim, J.V. Michael, S.J. Klippenstein, J.DiFelice, P.S. Mudipalli, J.H. Kiefer, D.A. Dixon, and K.A. Peterson, Experiments and theory on the thermal decomposition of CHCl₃ and the reactions of CCl₂, J. Phys. Chem. A 101, 8653 (1997).

1998

47. D. Feller and K.A. Peterson, An examination of intrinsic errors in electronic structure methods using the EMSL computational results database and the G2 set, J. Chem. Phys. 108, 154 (1998).

48. J. Koput and K.A. Peterson, The ab initio potential energy surface and spectroscopic constants of HOCl, Chem. Phys. Lett. 283, 139 (1998).

49. T.H. Dunning, Jr. and K.A. Peterson, Use of Møller-Plesset perturbation theory in molecular calculations. Spectroscopic constants of first row diatomic molecules, J. Chem. Phys. 108, 4761 (1998).

50. K.A. Peterson, S.S. Xantheas, D.A. Dixon, T.H. Dunning, Jr., Predicting the proton affinities of H₂O and NH₃, J. Phys. Chem. A 102, 2449 (1998).

51. T.H. Dunning, Jr., K.A. Peterson, and D.E. Woon, Correlation consistent basis sets for molecular calculations, in Encyclopedia of Computational Chemistry, edited by P.v.R. Schleyer (Wiley & Sons, 1998).

52. T.H. Dunning, K.A. Peterson, and T. van Mourik, Computational modeling of hydrogen-bonded molecules. Considerations for electronic structure calculations, in Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, ed. by S.S. Xantheas (Kluver, 1998).

53. T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., The effect of BSSE on the convergence of properties calculated with the correlation consistent basis sets, Adv. Quantum Chem 31, 105 (1998).

54. D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar-H₂ and Ar-HCl, J. Chem. Phys. 109, 2233 (1998).

55. S. Skokov, K.A. Peterson, and J.M. Bowman, An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment, J. Chem. Phys. 109, 2662 (1998).

56. D. Feller, D.A. Dixon, and K.A. Peterson, The heats of formation of simple boron compounds, J. Phys. Chem. A 102, 7053 (1998).

57. K.A. Peterson, Accurate ab initio near-equilibrium potential energy and dipole moment functions for the X²B₁ and first excited ²A₂ electronic states of OClO and OBrO, J. Chem. Phys. 109, 8864 (1998).

58. A. Nicklass and K.A. Peterson, Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials, Theor. Chem. Acc. 100, 103 (1998) (W. Meyer special issue).

59. S. Skokov, J. Qi, J.M. Bowman, C.-Y. Yang, S.K. Gray, K.A. Peterson, and V.A. Mandelshtam, Accurate variational calculations and analysis of the HOCl vibrational energy spectrum, J. Chem. Phys. 109, 10273 (1998).

1999

60. A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton, J. Chem. Phys. 110, 7667 (1999). (pdf)

61. A.P. Esposito, T. Stedl, H. Jonsson, P.J. Reid, and K.A. Peterson, An absorption and resonance Raman study of the ²B₁(X)-²A₂(A) transition of chlorine dioxide in the gas phase, J. Phys. Chem. A 103, 1748 (1999). (pdf)

62. D. Feller and K.A. Peterson, A re-examination of atomization energies for the Gaussian-2 set of molecules, J. Chem. Phys. 110, 8384 (1999). (pdf)

63. S.L. Mielke, B.C. Garrett, K.A. Peterson, The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data, J. Chem. Phys. 111, 3806 (1999). (pdf)

64. D.M. Friedrich, Z. Wang, A.G. Joly, K.A. Peterson, and P.R. Callis, The ground state proton-transfer tautomer of the salicylate anion, J. Phys. Chem. A 103, 9644 (1999). (pdf)

65. K.A. Peterson, S. Skokov, and J.M. Bowman, A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface, J. Chem. Phys. 111, 7446 (1999). (pdf)

66. S. Skokov, K. A. Peterson, and J. M. Bowman, Perturbative inversion of the HOCl potential energy surface via singular value decomposition, Chem. Phys. Lett. 312, 494 (1999). (pdf)

2000

67. T. van Mourik, T.H. Dunning, Jr., and K.A. Peterson, Ab initio characterization of the HCO^x(x=-1,0,+1) species: Structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity, J. Phys. Chem. A 104, 2287 (2000). (Goddard special issue) (pdf)

68. D.A. Dixon, D. Feller, K.A. Peterson, and J.L. Gole, The molecular structure and ionization potential of Si₂: The role of the excited states in the photoionization of Si₂, J. Phys. Chem. A. 104, 2326 (2000). (Goddard special issue) (pdf)

69. A. Nicklass, K.A. Peterson, A. Berning, H.-J. Werner, and P.J. Knowles, Convergence of Breit-Pauli spin-orbit operator matrix elements with basis set size and configuration interaction space. The halogens F, Cl, and Br, J. Chem. Phys. 112, 5624 (2000). (pdf)

70. K.A. Peterson and J.S. Francisco, "Low-lying excited states of HOOOCl and HOOOBr", J. Chem. Phys. 112, 8483 (2000). (pdf)

71. D. Xie, H. Guo, and K.A. Peterson, "Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone", J. Chem. Phys. 112, 8378 (2000). (pdf)

72. D.A. Dixon, K.A. Peterson, and J.S. Francisco, "The molecular structures and energetics of Cl₂CO, ClCO, Br₂CO, and BrCO", J. Phys. Chem. A 104, 6227 (2000). (pdf)

73. K.A. Peterson, "An accurate global ab initio potential energy surface for the X¹A’ electronic state of HOBr", J. Chem. Phys. 113, 4598 (2000). (pdf)

74. M.Bittererova, J.M. Bowman, and K.A. Peterson, “Quantum scattering calculations of the O(¹D)+HCl reaction using a new ab initio potential and extensions of J-shifting”, J. Chem. Phys. 113, 6186 (2000). (pdf)

75. T.H. Dunning, Jr. and K.A. Peterson, “Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules”, J. Chem. Phys. 113, 7799 (2000). (pdf)

76. Y. Li, J.S. Francisco, and K.A. Peterson, “A complete active space self-consistent field multireference configuration interaction study on the low-lying excited states of BrO”, J. Chem. Phys. 113, 8556 (2000). (pdf)

2001

77. B. Ruscic, D. Feller, D.A. Dixon, K.A. Peterson, L.B. Harding, R.L. Asher, and A.F. Wagner, “Is there evidence for a lower enthalpy of formation of hydroxyl radical and a lower gas-phase bond dissociation energy of water?”, J. Phys. Chem. A 105, 1 (2001). (pdf)

78. T.H. Dunning, Jr., K.A. Peterson, A.K. Wilson, “Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited”, J. Chem. Phys. 114, 9244 (2001). (pdf)

79. D.A. Dixon, D. Feller, and K.A. Peterson, Heats of formation and ionization energies of NH_x, x=0–3”, J. Chem. Phys. 115, 2576 (2001). (pdf)

80. K.A. Peterson, B.A. Flowers, and J.S. Francisco, “Accurate ab initio spectroscopic and thermodynamic properties of BBr^x and HBBr^x (x = 0, +1, –1)”, J. Chem. Phys. 115, 7513 (2001). (pdf)

81. J. Weiss, J. Hauschildt, R. Schinke, O. Haan, S. Skokov, J.M. Bowman, V.A. Mandelshtam, and K.A. Peterson, “The unimolecular dissociation of the OH stretching states of HOCl: Comparison with experimental data”, J. Chem. Phys. 115, 8880 (2001). (pdf)

82. D.A. Dixon and K.A. Peterson, “Heats of formation of CCl and CCl₂ from ab initio quantum chemistry”, J. Chem. Phys. 115, 6327 (2001). (pdf)

83. D. Xie, H. Guo, and K.A. Peterson, “Ab initio characterization of low-lying triplet state potential energy surfaces and vibrational frequencies in the Wulf band of ozone”, J. Chem. Phys. 115, 10404 (2001). (pdf)

2002

84. S.L. Mielke, B.C. Garrett, K.A. Peterson, “A hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the H + H₂ reaction ranging in quality from double-zeta to the complete basis set limit”, J. Chem. Phys. 116, 4142 (2002). (pdf)

85. B. Ruscic, A.F. Wagner, L.B. Harding, R.L. Asher, D. Feller, D.A. Dixon, K.A. Peterson, Y. Song, X. Qian, C.-Y. Ng, J. Liu, and W. Chen, “On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl”, J. Phys. Chem. A 106, 2727 (2002). (pdf)

86. K.A. Peterson and M. Gutowski, “Electron binding energies of dipole-bound anions at the coupled cluster level with single, double, and triple excitations: HCN^– and HNC^– “, J. Chem. Phys. 116, 3297 (2002). (pdf)

87. J.M. Bowman, S. Skokov, S. Zou, and K.A. Peterson in Low-Lying Potential Energy Surfaces, Ch. 17, “The challenge of high-resolution dynamics: Rotationally mediated unimolecular dissociation of HOCl”, ed. by M.R. Hoffmann and K.G. Dyall (ACS, 2002).

88. D.A. Dixon, W.B. deJong, K.A. Peterson, and J.S. Francisco, “Heats of formation of CBr, CHBr, and CBr₂ from ab initio quantum chemistry”, J. Phys. Chem. A 106, 4725 (2002). (pdf)

89. J. Koput and K.A. Peterson, “The ab initio potential energy surface and vibrational-rotational energy levels of dilithium monoxide, Li₂O”, J. Chem. Phys. 116, 9255 (2002). (pdf)

90. J. Koput, S. Carter, K.A. Peterson, and G. Theodorakopoulos, “The ab initio potential energy surface and vibration-rotation energy levels of X²Σ⁺ MgOH”, J. Chem. Phys.117, 1529 (2002). (pdf)

91. K.A. Peterson and J.S. Francisco, “Should bromoform absorb at wavelengths longer than 300 nm?”, J. Chem. Phys. 117, 6103 (2002). (pdf)

92. S.J. Paukstis, J.L. Gole, D.A. Dixon, and K.A. Peterson, “The ionization potential of Si₂N and Si₂O”, J. Phys. Chem. A 106, 8435 (2002). (pdf)

93. J. Koput and K.A. Peterson, “The ab initio potential energy surface and vibrational-rotational energy levels of X²Σ⁺ CaOH”, J. Phys. Chem. A 106, 9595 (2002). (pdf)

94. L. Sari, K.A. Peterson, Y. Yamaguchi, and H.F. Schaefer III, “An L-shaped equilibrium geometry for germanium dicarbide (GeC₂)? Interesting effects of zero-point vibration, scalar relativity, and core-valence correlation”, J. Chem. Phys.117, 10008 (2002). (pdf)

95. K.A. Peterson and T.H. Dunning, Jr., “Accurate correlation consistent basis sets for molecular core-valence correlation effects. The second row atoms Al – Ar, and the first row atoms B – Ne revisited”, J. Chem. Phys. 117, 10548 (2002). (pdf)

2003

96. T.H. Dunning, Jr., K.A. Peterson, and T. van Mourik , “Calculation of Electron Affinities. A Roadmap” in The Dissociative Recombination of Molecules with Electrons, ed. S. L. Guberman (Kluwer Academic/Plenum Publishers, New York, 2003).

97. D. Feller, K.A. Peterson, W.A. deJong, and D.A. Dixon, "Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds", J. Chem. Phys. 118, 3510 (2003). (pdf)

98. D. Figgen, W. Müller, M. Schweizer, H. Stoll, and K.A. Peterson, ‘Comment on ”Atomization energies and enthalpies of formation of the SnBi_n (n = 1 – 3) gaseous molecules by Knudsen cell mass spectrometry” [J. Chem. Phys. 116, 6957 (2002)]’, J. Chem. Phys. 118, 4766 (2003). (pdf)

99. R. Vetter, T. Ritschel, L. Zülicke, and K.A. Peterson, “A theoretical study of the low-lying electronically excited states of OBrO and their behaviour regarding dissociation into BrO+O and Br+O₂”, J. Phys. Chem. A 107, 1405 (2003). (pdf)

100. R.M. Van Ginhoven, H. Jónsson, K.A. Peterson, M. Dupuis, and L.R. Corrales, “An ab initio study of self-trapped excitons in α-quartz”, J. Chem. Phys. 118, 6582 (2003).

101. B.C. Shepler and K.A. Peterson, “Mercury monoxide: a systematic investigation of its ground electronic state”, J. Phys. Chem. A 107, 1783 (2003).

102. T. Azzam, R. Schinke, S. Farantos, M. Joyeux, and K.A. Peterson, “The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations”, J. Chem. Phys. 118, 9643 (2003).

103. J. Koput and K.A. Peterson, “Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of X²A' BeOH”, J.. Phys. Chem. A 107, 3981 (2003).

104. B.D. Bean, A.K. Mollner, S. Nizkorodov, G. Nair, M. Okumura, S.P. Sander, K.A. Peterson, and J.S. Francisco, “Cavity ringdown spectroscopy of cis-cis HOONO and the HOONO/HONO₂ branching ratio in the reaction OH + NO₂+ M”, J. Phys. Chem. A 107, 6974 (2003).

105. S.L. Mielke, K.A. Peterson, D.W. Schwenke, B.C. Garrett, D.G. Truhlar, J.V. Michael, M.-C. Su, and J.W. Sutherland, “H + H₂ thermal reaction: a convergence of theory and experiment”, Phys. Rev. Lett. 91, 063201 (2003).

106. K.A. Peterson, Y. Li, J.S. Francisco, P. Zou, C.E. Webster, L.M. Pérez, M.B. Hall, and S.W. North, “The role of triplet states in the long wavelength absorption region of bromine nitrate”, J. Chem. Phys. 119, 7864 (2003).

107. N.B. Balabanov and K.A. Peterson, “Mercury and reactive halogens: The thermochemistry of Hg + {Cl₂, Br₂, BrCl, ClO, and BrO}”, J. Phys. Chem. A 107, 7465 (2003).

108. B. Ramachandran, N.S.Vegesna, K.A. Peterson, “Effect of electron correlation and scalar relativistic corrections on the thermochemical and spectroscopic properties of HOF”, J. Phys. Chem. A 107, 7938 (2003).

109. B. Ramachandran and K.A. Peterson, “Potential energy surfaces for the ³A" and ³A' electronic states of the O(³P) + HCl system”, J. Chem. Phys. 119, 9590 (2003).

110. T. Xie, J.M. Bowman, K.A. Peterson, and B. Ramachandran, “Quantum calculations of the rate constant for the O(³P) + HCl reaction on new ab initio ³A" and ³A' surfaces”, J. Chem. Phys. 119, 9601 (2003).

111. K.A. Peterson, “Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13 – 15 elements”, J. Chem. Phys. 119, 11099 (2003).

112. K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, “Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements”, J. Chem. Phys. 119, 11113 (2003).

113. N.B. Balabanov and K.A. Peterson, "A systematic ab initio study of the structure and vibrational spectroscopy of HgCl₂, HgBr₂, and HgBrCl", J. Chem. Phys. 119, 12271 (2003).

114. K.A. Peterson, “Exploiting systematic basis set convergence for accurate potential energy surfaces” in High Accuracy Potentials for Quantum Dynamics, ed. by A. Miani, J. Tennyson, and T. Van Mourik (CCP6, Daresbury, UK, 2003).

2004

115. M. S. Chiappero, G.A. Argüello, P. Garcia, H. Pernice, H. Willner, H. Oberhammer, K. A. Peterson, and J. S. Francisco, “Molecular Structure, Spectroscopy and Matrix Photochemistry of Fluorocarbonyl-iodide, FC(O)I”, Chem. Eur. J. 10, 917 (2004).

116. N.J. DeYonker, Y. Yamaguchi, W.D. Allen, C. Pak, H.F. Schaefer III, and K.A. Peterson, “Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition”, J. Chem. Phys. 120, 4726 (2004).

117. N.B. Balabanov and K.A. Peterson, "Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO", J. Chem. Phys. 120, 6585 (2004).

118. K.A. Peterson and J.S. Francisco, "Does chlorine peroxide absorb below 250 nm?", J. Chem. Phys 121, 2611 (2004).

2005

119. L. Sun, K.A. Peterson, Y. Alexeev, T. Windus, J. Kindt, and W.L. Hase, “Effect of the Ar-Ni(s) potential on the cross section for Ar+CH₄/Ni{111} collision-induced desorption”, J. Chem. Phys. 122, 044704 (2005).

120. C. Puzzarini and K.A. Peterson, "Multiple bonds to gold: A theoretical investigation of XAuC (X=F, Cl, Br, I) molecules", Chem. Phys. 311, 177 (2005). (Special issue on relativistic effects in memory of Bernd Hess).

121. C. Puzzarini and K. A. Peterson , “An ab initio study of the lowest electronic states of yttrium dicarbide, YC₂”, J. Chem. Phys. 122, 084323 (2005).

122. P.A. Ariya and K.A. Peterson in Dynamics of Mercury Pollution on Regional and Global Scales: Atmospheric Processes and Human Exposures Around the World, “Chemical Transformation of Gaseous Elemental Mercury in the Atmosphere”, ed. by N. Pirrone and K.R. Mahaffey (Springer, 2005).

123. D.A. Dixon, W.A. de Jong, K.A. Peterson, K. Christe, and G.J. Schrobilgen, “The heats of formation of xenon fluorides and the fluxionality of XeF₆ from high level electronic structure calculations”, J. Am. Chem. Soc. 127, 8627 (2005).

124. D.A. Dixon, W.A. de Jong, K.A. Peterson, and T.B. McMahon, “Methyl cation affinities of rare gases and nitrogen and the heat of formation of diazomethane”, J. Phys. Chem. A. 109, 4073 (2005).

125. C. Léonard, F. Le Quéré, and K.A. Peterson, “A theoretical spectroscopic study of HeI and HeBr,” Phys. Chem. Chem. Phys.7, 1694 (2005).

126. S.L. Mielke, D.W. Schwenke, and K.A. Peterson, “Benchmark calculations of the complete configuration interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H₂ reaction”, J. Chem. Phys. 122, 224313 (2005).

127. N.J. DeYonker, S. Li, Y. Yamaguchi, H.F. Schaefer III, T.D. Crawford, R.A. King, and K.A. Peterson, “Application of equation-of-motion coupled cluster methods to singlet and triplet electronic states of HBO and BOH”, J. Chem. Phys. 122, 234316 (2005).

128. N.B. Balabanov and K.A. Peterson, "Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn", J. Chem. Phys. 123, 064107 (2005).

129. K.A. Peterson and G.C. McBane, “A hierarchical family of three dimensional potential energy surfaces for He-CO”, J. Chem. Phys. 123, 084314 (2005). Erratum, J. Chem. Phys. 124, 229901 (2006).

130. K.A. Peterson and C. Puzzarini, “Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements”, Theor. Chem. Acc. 114, 283 (2005). (Hermann Stoll Festschrift)

131. N.B. Balabanov, B.C. Shepler, and K.A. Peterson, "Accurate global potential energy surface and reaction dynamics for the ground state of HgBr₂", J. Phys. Chem. A 109, 8765 (2005).

132. B.C. Shepler, N.B. Balabanov, K.A. Peterson, "Ab initio thermochemistry involving heavy atoms: An investigation of the reactions Hg + IX (X = I, Br, Cl, O)", J. Phys. Chem. A 109, 10363 (2005).

2006

133. A. Paul, Y. Yamaguchi, H.F. Schaefer III, and K.A. Peterson, " The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation", J. Chem. Phys. 124, 034310 (2006).

134. D. Feller, K.A. Peterson, and T.D. Crawford, "Sources of error in electronic structure calculations on small chemical systems", J. Chem. Phys. 124, 054107 (2006).

135. J. Koput and K.A. Peterson, "Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH₂", J. Chem. Phys. 125, 044306 (2006).

136. N.B. Balabanov and K.A. Peterson, "Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods", J. Chem. Phys. 125, 074110 (2006).

137. F.F. Awwadi, R.D. Willett, K.A. Peterson, and B. Twamley, "The nature of halogen--halogen synthons; Crystallographic and theoretical studies", Chem. Eur. J. 12, 8952 (2006).

138. K.A. Peterson, J.R. Lyons, and J.S. Francisco, "An ab initio study of the low-lying electronic states of S₃", J. Chem. Phys. 125, 084314 (2006).

139. B.C. Shepler and K.A. Peterson, "Chemically accurate thermochemistry of cadmium: An ab initio investigation of Cd + XY (X=H, O, Cl, Br; Y=Cl, Br)", J. Phys. Chem. A 110, 12321 (2006).

140. D. Feller and K.A. Peterson, 'Comment on "Pople versus Dunning basis-sets for group IA metal hydrides and some other second row hydrides: The case against a De Facto standard" [Chem. Phys. Lett. 419 (2006) 254-258]', Chem. Phys. Lett. 430, 459 (2006).

141. K.A. Peterson, B.C. Shepler, D. Figgen, and H. Stoll, "On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions", J. Phys. Chem. A 110, 13877 (2006).

2007

142. K.A. Peterson, “Correlation consistent basis sets with relativistic effective core potentials. The transition metal elements Y and Hg”, in Recent Advances in Electron Correlation Methodology, ed. by A.K. Wilson and K.A. Peterson (ACS, 2007).

143. F.F. Awwadi, R.D. Willett, K.A. Peterson, and B. Twamley, "The nature of halogen--halide synthons: Theoretical and crystallographic studies", J. Phys. Chem. A 111, 2319 (2007).

144. D. Feller and K.A. Peterson, "Probing the limits of accuracy in electronic structure calculations: Is theory capable of results uniformly better than chemical accuracy?", J. Chem. Phys. 126, 114105 (2007).

145. K.A. Peterson, D. Figgen, M. Dolg, and H. Stoll, "Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd", J. Chem. Phys. 126, 124101 (2007).

146. K.A. Peterson, B.C. Shepler, J.M. Singleton, "The group 12 metal chalcogenides: An accurate multireference configuration interaction and coupled cluster study", Mol. Phys. 105, 1139 (2007) (Rosmus special issue).

147. K.A. Peterson, "Gaussian basis sets exhibiting systematic convergence to the complete basis set limit", in Annual Reports in Computational Chemistry, ed. T.D. Crawford, (Elsevier, 2007), Vol.3, p.195.

148. N.J. DeYonker, K.A. Peterson, G. Steyl, A.K. Wilson, and T.R. Cundari, "Quantitative computational thermochemistry of transition metal complexes", J. Phys. Chem. A 111, 11269 (2007).(Dunning Festschrift)

149. B.C. Shepler, A.D. Wright, N.B. Balabanov, and K.A. Peterson, "Aqueous microsolvation of mercury halide species", J. Phys. Chem. A 111, 11342 (2007).(Dunning Festschrift)

150. N.J. DeYonker, K.A. Peterson, and A.K. Wilson, "Systematically convergent basis sets for molecular core-valence correlation effects: The third-row atoms gallium through krypton", J. Phys. Chem. A 111, 11383 (2007).(Dunning Festschrift)

151. M.H. Matus, D.A. Dixon, K.A. Peterson, J.A.W. Harkless, and J.S. Francisco, "Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S₄", J. Chem. Phys. 127, 174305 (2007).

152. B.C. Shepler, N.B. Balabanov, and K.A. Peterson, "Hg + Br → HgBr recombination and collision-induced dissociation dynamics", J. Chem. Phys. 127, 164304 (2007).

153. D.A. Dixon, T.-H. Wang, D.J. Grant, K.A. Peterson, K.O. Christe, and G.J. Schrobilgen, "Heats of formation of krypton fluorides and stability predictions for KrF₄ and KrF₆ from high level electronic structure calculations", Inorg. Chem. 46, 10016 (2007).

2008

154. D. Figgen, K.A. Peterson, and H. Stoll, "Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications" J. Chem. Phys. 128, 034110 (2008).

155. K.A. Peterson, T.B. Adler, and H.-J. Werner, "Systematically convergent basis sets for explicitly correlated wavefunctions. The atoms H, He, B-Ne, and Al-Ar", J. Chem. Phys. 128, 084102 (2008).

156. S. Li, K.A. Peterson, and D.A. Dixon, "Benchmark calculations on the adiabatic ionization potentials of M-NH₃ (M=Na, Al, Ga, In, Cu, Ag)", J. Chem. Phys. 128, 154301 (2008).

157. K.A. Peterson, A. Mitrushchenkov, and J.S. Francisco, "A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS₂", Chem. Phys. 346, 34 (2008). (Botschwina special issue)

158. V.E. Jackson, R. Craciun, D.A. Dixon, K.A. Peterson, and W.A. de Jong, "The vibrational spectra of UO₂²⁺ predicted at the CCSD(T) level", J. Phys. Chem. A 112, 4095 (2008).

159. D.A. Dixon, D.J. Grant, K.O. Christe, and K.A. Peterson, "The structure and heats of formation of iodine fluorides and the respective closed shell ions from CCSD(T) electronic structure calculations and reliable prediction of the steric activity of the free valence electron pair in ClF₆^-, BrF₆^- and IF₆^-", Inorg. Chem. 47, 5485 (2008).

160. S. Du, J.S. Francisco, B.C. Shepler, and K.A. Peterson, "Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations", J. Chem. Phys. 128, 204306 (2008).

161. M.H. Matus, M.T. Nguyen, K.A. Peterson, J.S. Francisco, and D.A. Dixon, "ClClO₂ is the most stable isomer of Cl₂O₂. Accurate coupled cluster energetics and electronic spectra of Cl₂O₂ isomers", J. Phys. Chem. A 112, 9623 (2008).

162. D. Feller, K.A. Peterson, and D.A. Dixon, "A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures", J. Chem. Phys. 129, 204105 (2008).

163. E.C. Barnes, G.A. Petersson, D. Feller, and K.A. Peterson, "The CCSD(T) complete basis set limit for Ne revisited", J. Chem. Phys. 129, 194115 (2008).

164. K.E. Yousaf and K.A. Peterson, "Optimized auxiliary basis sets for explicitly correlated methods", J. Chem. Phys. 129, 184108 (2008).

2009

165. K.A. Peterson, “The Use of Explicitly Correlated Methods for Accurate Potential Energy Surfaces” in Molecular Potential Energy Surfaces in Many Dimensions, ed. by M Law, J. Tennyson (CCP6, Daresbury, UK, 2009).

166. K.A. Peterson, "Gaussian basis sets for quantum mechanical (QM) calculations", in Computational Inorganic and Bioinorganic Chemistry, eds. E.I. Solomon, R.A. Scott and R.B. King, (John Wiley and Sons, 2009), pp. 187-200.

167. P.A. Ariya, K. Peterson, G. Snider, and M. Amyot, "Mercury chemical transformation in the gas, aqueous and heterogeneous phases: state-of-the-art science and uncertainties", in Dynamics of Mercury Pollution on Regional and Global Scales, ed. by N. Pirrone (Springer, 2009).

168. S.L. Mielke, D.W. Schwenke, G.C. Schatz, B.C. Garrett, and K.A. Peterson, "Functional representation for the Born-Oppenheimer diagonal correction and Born-Huang adiabatic potential energy surfaces for isotopomers of H₃", J. Phys. Chem. A, 113, 4479 (2009) (Schatz Festschrift)

169. C.P. Groen, Z. Varga, M. Kolonits, K.A. Peterson, and M. Hargittai, “On the effect of 4f electrons on the structural characteristics of lanthanide trihalides, II: A joint computational, vibrational spectroscopic, and electron diffraction study of dysprosium tribromide”, Inorg. Chem. 48, 4143 (2009).

170. D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, “Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf - Pt”, J. Chem. Phys. 130, 164108 (2009).

171. S. Li, J. Hennigan, D.A. Dixon, and K.A. Peterson, “Accurate thermochemistry for transition metal oxide clusters”, J. Phys. Chem. A 113, 7861 (2009).

172. K.E. Yousaf and K.A. Peterson, “Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets”, Chem. Phys. Lett. 476, 303 (2009).

173. D. Feller and K.A. Peterson, “High level coupled cluster determination of the structure, frequencies and heat of formation of water”, J. Chem. Phys. 131, 154306 (2009).

174. D.J. Grant, D.A. Dixon, J.S. Francisco, D. Feller, and K.A. Peterson, “Heats of formation of the H_1,2O_mS_n (m, n = 0 - 3) systems from electronic structure calculations”, J. Phys. Chem. A 113, 11343 (2009).

175. H. Stoll, K.A. Peterson, J.M. Merritt, and M.C. Heaven, “On the ionization energy of HfO”, J. Phys. Chem. A 113, 12353 (2009). (Pitzer Festschrift)

176. B. Spohn, E. Goll, H. Stoll, D. Figgen, and K.A. Peterson, “Energy-consistent pseudopotentials for the 5d elements - benchmark calculations for oxides, nitrides, and Pt₂”, J. Phys. Chem. A 113, 12478 (2009). (Pitzer Festschrift)

177. J.G. Hill, K.A. Peterson, G. Knizia, and H.-J. Werner, “Extrapolating explicitly correlated MP2 and CCSD correlation energies to the complete basis set limit with first- and second-row correlation consistent basis sets”, J. Chem. Phys. 131, 194105 (2009).

2010

178. D. Feller, K.A. Peterson, and D.A. Dixon, “Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides”, J. Phys. Chem. A 114, 613 (2010).

179. J.G. Hill, S. Mazumder, and K.A. Peterson, “Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wavefunctions: The atoms B-Ne and Al-Ar”, J. Chem. Phys. 132, 054108 (2010).

180. R. Craciun, D. Picone, R.T. Long, S. Li, D.A. Dixon, K.A. Peterson, and K.O. Christe, “Third row transition metal hexafluorides, extraordinary oxidizers and Lewis acids: Electron affinities, fluoride affinities, and heats of formation of WF₆, ReF₆, OsF₆, IrF₆, PtF₆, and AuF₆”, Inorg. Chem. 49, 1056 (2010).

181. E. Pahl, D. Figgen, C. Thierfelder, K.A. Peterson, F. Calvo, and P. Schwerdtfeger, “A highly accurate potential energy curve for the mercury dimer”, J. Chem. Phys. 132, 114301 (2010).

182. D.J. Grant, E.B. Garner III, M.H. Matus, M.T. Nguyen, K.A. Peterson, J.S. Francisco, and D.A. Dixon, “Thermodynamic properties of the XO₂, X₂O, XYO, X₂O₂, and XYO₂ (X, Y = Cl, Br and I) isomers”, J. Phys. Chem. A 114, 4254 (2010).

183. M. Vasiliu, S. Li, K.A. Peterson, D. Feller, J.L. Gole, and D.A. Dixon, “Structures and heats of formation of simple alkali metal compounds: hydrides, chlorides, fluorides, hydroxides and oxides for Li, Na and K”, J. Phys. Chem. A 114, 4272 (2010).

184. K.A. Peterson, “A theoretical study of the low-lying electronic states of OIO and the ground states of IOO and OIO^-”, Mol. Phys. 108, 393 (2010). (Werner 60th birthday issue).

185. J.G. Hill and K.A. Peterson, “Correlation consistent basis sets for explicitly correlated wavefunctions: Valence and core-valence basis sets for Li, Be, Na, and Mg”, Phys. Chem. Chem. Phys. 12, 10460 (2010).

186. D. Feller, K.A. Peterson, and J.G. Hill, “Calibration study of the CCSD(T)-F12a/b methods for C₂ and small hydrocarbons”, J. Chem. Phys. 133, 184102 (2010).

187. K.A. Peterson and K.E. Yousaf, “Molecular core-valence correlation effects involving the post-d elements Ga - Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets”, J. Chem. Phys. 133, 174116 (2010).

2011

188. B.P. Prascher, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., and A.K. Wilson, “Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg”, Theor. Chem. Acc. 128, 69 (2011).

189. P.G. Szalay, F. Holka, J. Fremont, M. Rey, K.A. Peterson, and V.G. Tyuterev, “Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?”, Phys. Chem. Chem. Phys. 13, 3654 (2011).

190. D.G. Fleming, D.J. Arseneau, O. Sukhorukov, J.H. Brewer, S.L. Mielke, G.C. Schatz, B.C. Garrett, K.A. Peterson, and D.G. Truhlar, “Kinetic isotope effects for the reactions of muonic helium and muonium with H₂”, Science 331, 448 (2011).

191. D. Feller, K.A. Peterson, and D.A. Dixon, “Ab initio coupled cluster determination of the heats of formation of C₂H₂F₂, C₂F₂ and C₂F₄”, J. Phys. Chem. A 115, 1440 (2011).

192. K.A. Peterson and J.S. Francisco, “Ab initio spectroscopic characterization of the HNNO and ONHN radicals”, J. Chem. Phys. 134, 084308 (2011).

193. F. Holka, P.G. Szalay, J. Fremont, M. Rey, K.A. Peterson, and V.G. Tyuterev, “Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues”, J. Chem. Phys. 134, 094306 (2011).

194. E. Pahl, D. Figgen, A. Borschevsky, K.A. Peterson, and P. Schwerdtfeger, “Accurate potential energy curves for the group 12 dimers Zn₂, Cd₂, and Hg₂”, Theor. Chem. Acc. 129, 651 (2011). (Pyykkö special issue)

195. S. Du, T.C. Germann, J.S. Francisco, K.A. Peterson, H.-G. Yu, J.R. Lyons, “The kinetics study of S + S₂ → S₃ reaction by the chaperon mechanism”, J. Chem. Phys. 134, 154508 (2011).

196. D. Feller, K.A. Peterson, and J. Grant Hill, “On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies”, J. Chem. Phys. 135, 044102 (2011).

197. K.A. Peterson, C. Krause, H. Stoll, J.G. Hill, and H.-J. Werner, “Application of explicitly correlated coupled cluster methods to molecules containing post-3d main group elements”, Mol. Phys. 109, 2607 (2011).

198. J.G. Hill, A. Mitrushchenkov, K.E. Yousaf, and K.A. Peterson, “Accurate ab initio ro-vibronic spectroscopy of the X²Π CCN radical using explicitly correlated methods”, J. Chem. Phys. 135, 144309 (2011).

199. D.G. Fleming, D.J. Arseneau, O. Sukhorukov, J.H. Brewer, S.L. Mielke, D.G. Truhlar, G.C. Schatz, B.C. Garrett, and K.A. Peterson, “Kinetics of the reaction of the heaviest hydrogen atom with diprotium, the ⁴Heμ + ¹H₂ → ⁴Heμ¹H + ¹H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.4 in isotopic mass”, J. Chem. Phys. 135, 184310 (2011).

2012

200. K.A. Peterson, D. Feller, and D.A. Dixon, “Chemical accuracy in ab initio thermochemistry and spectroscopy: Current strategies and future challenges”, Theor. Chem. Acc. 131, 1079 (2012). (50th Anniversary Special Issue).

201. J.G. Hill and K.A. Peterson, “Explicitly correlated coupled cluster calculations for molecules containing group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements: Optimized complementary auxiliary basis sets for valence and core-valence basis sets”, J. Chem. Theory Comp. 8, 518 (2012).

202. B.J. Barker, I.O. Antonov, M.C. Heaven, and K.A. Peterson, “Spectroscopic investigations of ThF and ThF⁺”, J. Chem. Phys. 136, 104305 (2012).

203. D.A. Dixon, D. Feller, and K.A. Peterson, “A practical guide to reliable first principles computational thermochemistry predictions across the periodic table”, Annual Reports in Computational Chemistry 8, 1 (2012) .

204. A.G.S. de Oliveira-Filho, F.R. Ornellas, and K.A. Peterson, “Accurate ab initio potential energy surfaces for the ³A' and ³A" electronic states of the O(³P) + HBr system”, J. Chem. Phys. 136, 174316 (2012).

205. D. Feller, K.A. Peterson, and D.A. Dixon, “Further benchmarks of a composite, convergent, statistically-calibrated coupled cluster-based approach for thermochemical and spectroscopic studies”, Mol. Phys. 110, 2381 (2012). (Peter Taylor Special Issue)

206. K. Jankowski and K.A. Peterson, “Ab initio studies of electron correlation effects in heavier closed-shell atoms: Structure of the all-electron correlation energies of Zn²⁺ and Zn”, Phys. Rev. A 86, 022526 (2012).

207. K.A. Peterson, D.A. Dixon, and H. Stoll, “The use of explicitly correlated methods on XeF₆ shows a C_3v minimum with a sterically active, free valence electron pair on Xe”, J. Phys. Chem. A. 116, 9777 (2012).

208. P. Bakule, D.G. Fleming, O. Sukhorukov, K. Ishida, F. Pratt, T. Momose, E. Torikai, S.L. Mielke, B.C. Garrett, K.A. Peterson, G.C. Schatz, and D.G. Truhlar, “State-selected muonium chemistry: Reaction with vibrationally excited H₂”, J. Phys. Chem. Lett. 3, 2755 (2012).

2013

209. F. Pfeiffer, G. Rauhut, D. Feller, and K.A. Peterson, “Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?”, J. Chem. Phys. 138, 044311 (2013).

210. J.G. Hill, A.O. Mitrushchenkov, K.A. Peterson, “Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN”, J. Chem. Phys. 138, 134314 (2013).

211. N.J. DeYonker and K.A. Peterson, “Is near-"spectroscopic accuracy" possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga - Kr”, J. Chem. Phys. 138, 164312 (2013).

212. J. Xu, M.J. Deible, K.A. Peterson, and K.D. Jordan, “Correlation consistent Gaussian basis sets for H, B-Ne with Dirac-Fock AREP pseudopotentials: Applications in Quantum Monte Carlo calculations”, J. Chem. Theory Comp. 9, 2170 (2013).

213. C. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll, and K.A. Peterson, “Accurate bond dissociation energies (D₀) for FHF^- isotopologues”, Mol. Phys. 111, 2647 (2013). (Werner Kutzelnigg special issue).

214. P.K. Parmar, K.A. Peterson, and A.E. Clark, “Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np and Pu ions”, J. Phys. Chem. A 117, 11874 (2013). (Curt Wittig Festschrift).

215. H. Li, H. Feng, W. Sun, Y. Zhang, Q. Fan, K.A. Peterson, Y. Xie, and H.F. Schaefer III, “The alkaline earth dimer cations (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+). Coupled cluster and full configuration interaction studies”, Mol. Phys. 111, 2292 (2013). (Martin Quack special issue).

216. D. Feller and K.A. Peterson, “An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies”, J. Chem. Phys. 139, 084110 (2013).

217. D.H. Bross, J.G. Hill, H.-J. Werner, and K.A. Peterson, “Explicitly correlated composite thermochemistry of transition metal species”, J. Chem. Phys. 139, 094302 (2013).

218. A.G.S. de Oliveira-Filho, F.R. Ornellas, K.A. Peterson, and S.L. Mielke, “Thermal rate constants for the O + HBr and O + DBr reactions: transition state theory and quantum mechanical calculations”, J. Phys. Chem. A 117, 12703 (2013).

2014

219. D. Feller, K.A. Peterson, and B. Ruscic, “Improved accuracy benchmarks of small molecules using correlation consistent basis sets”, Theor. Chem. Acc. 133, 1407 (2014). (Dunning special issue); Erratum: 134, 130 (2015).

220. B. Ruscic, D. Feller, and K.A. Peterson, “Active thermochemical tables: Dissociation energies of several homonuclear first-row diatomics and related thermochemical values”, Theor. Chem. Acc. 133, 1415 (2014). (Dunning special issue)

221. D.H. Bross and K.A. Peterson, “Correlation consistent, Douglas-Kroll relativistic basis sets for the 5p and 6p elements”, Theor. Chem. Acc. 133, 1434 (2014). (Dunning special issue)

222. M.P. Grubb, K.S. Dooley, C.D. Freeman, K.A. Peterson, and S.W. North, “Experimental and theoretical investigation of correlated fine structure branching ratios arising from state-selected predissociation of BrO (A²Π_3/2)”, Phys. Chem. Chem. Phys. 16, 607 (2014). (special issue on imaging)

223. T. Mikulas, M. Chen, D.A. Dixon, K.A. Peterson, Y. Gong, and L. Andrews, “Reactions of lanthanide atoms with oxygen difluoride and the role of the Ln oxidation state”, Inorg. Chem. 53, 446 (2014).

224. K.A. Peterson and J.S. Francisco, “An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO₂ and XONO (X = Cl, Br, and I)”, J. Chem. Phys. 140, 044308 (2014).

225. V. Brites, A.O. Mitrushchenkov, K.A. Peterson, and C. Leonard, “Ab initio ro-vibronic spectrsocopy of SiCCl (X²Π)”, J. Chem. Phys. 141, 034305 (2014).

226. J.G. Hill and K.A. Peterson, “Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d elements Ga - Rn”, J. Chem. Phys. 141, 094106 (2014).

227. D. Feller, K.A. Peterson, and E.R. Davidson, “A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques”, J. Chem. Phys. 141, 104302 (2014).

228. P. Parmar, K.A. Peterson, and A.E. Clark, “Static electric dipole polarizabilities of An^5+/6+ and AnO₂^+/2+(An=U, Np and Pu) ions”, J. Chem. Phys. 141, 234304 (2014).

229. D.H. Bross and K.A. Peterson, “Composite thermochemistry of gas phase U(VI)-containing molecules”, J. Chem. Phys. 141, 244308 (2014).

2015

230. D. Khiri, H. Gritli, K.A. Peterson, and G. Chambaud, “Are there stable excited triplet states of NCS^-/CNS^- and NCO^-/CNO^-?”, Mol. Phys. 113, 1534 (2015). (Handy Memorial Issue)

231. K.A. Peterson, J.K. Kesharwani, and J.M.L. Martin, “The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations”, Mol. Phys. 113, 1551 (2015). (Handy Memorial Issue)

232. C. Stein, R. Oswald, P. Botschwina, and K.A. Peterson, “Accurate calculation of the dissociation energy of the highly anharmonic system ClHCl^-”, J. Phys. Chem. A 119, 5158 (2015). (Tomasi Festschrift)

233. K.A Peterson and K.G. Dyall, “Gaussian basis sets for lanthanide and actinide elements: Strategies for their development and use”, in Computational Methods in Lanthanide and Actinide Chemistry, ed. by M. Dolg (Wiley and Sons, Chichester, 2015), pg. 195-216.

234. K.A. Peterson, “Correlation consistent basis sets for actinides. I. The thorium and uranium atoms”, J. Chem. Phys. 142, 074105 (2015).

235. K.S. Thanthiriwatte, M. Vasiliu, S.R. Battey, Q. Lu, K.A. Peterson, L. Andrews, and D.A. Dixon, “Gas phase properties of MX₂ and MX₄ (X=F, Cl) for M = Group 4, Group 14, Ce, and Th”, J. Phys. Chem. A 119, 5790 (2015).

235. M.H. Palmer, T. Ridley, S.V. Hoffmann, N.C. Jones, M. Coreno, M. de Simone, C. Grazioli, T. Zhanag, M. Biczysko, A. Baiardi, and K.A. Peterson, “Interpretation of the photoelectron and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations”, J. Chem. Phys. 143, 164303 (2015).

236. D.H. Bross, P. Parmar, and K.A. Peterson, “Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom”, J. Chem. Phys. 143, 184308 (2015).

237. M. Vasiliu, K.A. Peterson, J.K. Gibson, and D.A. Dixon, “Reliable potential energy surfaces for the reactions of H₂O with ThO₂, PaO₂⁺, UO₂²⁺, and UO₂⁺”, J. Phys. Chem. A. 119, 11422 (2015).

238. D.H. Bross and K.A. Peterson, “Theoretical spectroscopy study of the low-lying electronic states of UX and UX⁺, X=F and Cl”, J. Chem. Phys. 143, 184313 (2015).

2016

239. T. Mikulas, M. Chen, Z. Fang, K. A. Peterson, L. Andrews, and D. A. Dixon, “Structures and properties of the products of the reaction of lanthanide atoms with H₂O: Dominance of the +II oxidation state”, J. Phys. Chem A. 120, 793 (2016).

240. S.K. Roy, T. Jian, G. Lopez, W.-L. Li, J. Su, D.H. Bross, K.A. Peterson, L.-S. Wang, and J. Li, “A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO^-”, J. Chem. Phys. 144, 084309 (2016).

241. M.H. Palmer, T. Ridley, S.V. Hoffmann, N.C. Jones, M. Coreno, M. De Simone, C. Grazioli, T. X. Zhang, M. Biczysko, A. Baiardi, and K.A. Peterson, “Combined theoretical and experimental study of the valence, Rydberg and ionic states of chlorobenzene”, J. Chem. Phys. 144, 124302 (2016).

242 D. Feller, K.A. Peterson, and D.A. Dixon, “The impact of larger basis sets and explicitly correlated coupled cluster theory on the Feller-Peterson-Dixon composite method”, Annual Reports in Computational Chemistry, Vol. 12, ed. by D.A. Dixon (Elsevier, Amsterdam, 2016).

243. R.M. Cox, M. Citir, P.B. Armentrout, S.R. Battey, and K.A. Peterson, “Bond energies of ThO⁺ and ThC⁺: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O₂ and CO”, J. Chem. Phys. 144, 184309 (2016).

244. M.H. Palmer, T. Ridley, S.V. Hoffmann, N.C. Jones, M. Coreno, M. De Simone, C. Grazioli, T. X. Zhang, M. Biczysko, A. Baiardi, and K.A. Peterson, “Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene”, J. Chem. Phys. 144, 204305 (2016).

245. N. Sylvetsky, K.A. Peterson, A. Karton, and J.M.L. Martin, “Toward a W4-F12 theory: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?”, J. Chem. Phys. 144, 214101 (2016).

246. Z. Fang, Z. Lee, K.A. Peterson, and D.A. Dixon, “Use of improved orbitals for CCSD(T) calculations for predicting heats of formation”, J. Chem. Theory Comp. 12, 3583 (2016).

247. Q. Lu and K.A. Peterson, “Correlation consistent basis sets for lanthanides: The atoms La - Lu”, J. Chem. Phys. 145, 054111 (2016),.

248. B. Finney, R.C. Fortenberry, J.S. Francisco, and K.A. Peterson, “A spectroscopic case for SPSi detection: The third-row in a single molecule”, J. Chem. Phys. 145, 124311 (2016).

249. B. Finney, A.O. Mitrushchenkov, J.S. Francisco, and K.A. Peterson, “Ab initio ro-vibronic spectroscopy of the ²Π PCS radical and ¹Σ⁺ PCS^- anion”, J. Chem. Phys. 145, 224303 (2016).

2017

250. R. Feng, M. Vasiliu, K.A. Peterson, and D.A. Dixon, “Acidity of M(VI)O₂(OH)₂ for M = Group 6, 16, and U as central atoms”, J. Phys. Chem. A 121, 1041 (2017).

251. Z. Fang, M. Vasiliu, K.A. Peterson, and D. A. Dixon, “Prediction of bond dissociation energies/heats of formation for diatomic transition metal compounds: CCSD(T) works”, J. Chem. Theory Comp. 13, 1057 (2017).

252. M. Vasiliu, K.A. Peterson, and D.A. Dixon, “Benchmark-quality atomization energies for BeH and BeH₂”, J. Chem. Theory Comp 13,649 (2017).

253. R.A. VanGundy, J.H. Bartlett, M.C. Heaven, S.R. Battey, and K.A. Peterson, “Spectroscopic and theoretical studies of ThCl and ThCl⁺”, J. Chem. Phys. 146, 054307 (2017).

254. M.H. Palmer, M. Coreno, M. de Simone, S.V. Hoffmann, N.C. Jones, C. Grazioli, K.A. Peterson, A. Baiardi, T.X. Zhang, and M. Biczysko, “A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene”, J. Chem. Phys. 146, 084302 (2017).

255. M.H. Palmer, S.V. Hoffmann, N.C. Jones, M. Coreno, M. de Simone, C. Grazioli, K.A. Peterson, A. Baiardi, T.X. Zhang, and M. Biczysko, “A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene”, J. Chem. Phys. 146, 174301 (2017).

256. C. Puzzarini, M. Biczysko, K.A. Peterson, J.S. Francisco, and R. Linguerri, “Accurate spectroscopic characterization of the HOC(O)O radical: a route toward its identification in Earth's atmosphere”, J. Chem. Phys. 147, 024302 (2017).

257. M.H. Palmer, M. Biczysko, A. Baiardi, M Coreno, M. de Simone, C. Grazioli, S.V. Hoffmann, N.C. Jones, and K.A. Peterson, “The ionic states of difluoromethane: a reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations”, J. Chem. Phys. 147, 074305 (2017).

258. R. Feng and K.A. Peterson, “Correlation consistent basis sets for actinides. II. The atoms Ac and Np - Lr”, J. Chem. Phys. 147, 084108 (2017).

259. M.H. Palmer, M. Biczysko, K.A. Peterson, C.S. Stapleton, and S.P. Wells, “Structural and vibrational properties of iodopentafluorobenzene: A combined Raman and infrared spectral and theoretical study”, J. Phys. Chem. A 121, 7917 (2017).

260. K.A. Peterson, “In silico chemistry: Modelling the reactions of heavy elements”, Scientia, Aug 31, 2017; doi: 10.26320/scientia17

261. M. Vasiliu, K.A. Peterson, A.J. Arduengo, and D.A. Dixon, “Characterization of carbenes via hydrogenation energies, stability, and reactivity - What's in a name?”, Chem. Eur. J. 23, 17556 (2017) (doi: 10.1002/chem.201703539).

262. P.D. Dau, M. Vasiliu, K.A. Peterson, D.A. Dixon, and J.K. Gibson, “Remarkably high stability of late actinide dioxide cations: Extending chemistry to pentavalent berkelium and californium”, Chem. Eur. J. 23, 17369 (2017). (doi: 10.1002/chem.201704193).

263. K.A. Peterson, “In silico chemistry: Pursuit of chemical accuracy”, Open Access Government, https://www.openaccessgovernment.org/open-access-government-november-2017/39524/, pg. 200.

264. P.B. Armentrout, M. Demireva, and K.A. Peterson, “Guided ion beam and theoretical studies of the bond energy of SmS⁺”, J. Chem. Phys. 147, 214307 (2017).

265. J.G. Hill and K.A. Peterson, “Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements”, J. Chem. Phys. 147, 244106 (2017).

266. Z. Sun, K.B. Moore III, J. G. Hill, K.A. Peterson, H.F. Schaefer III, and R. Hoffmann, “Alkali metal trihalides: M+X3- ion pair or MX-X2 complex?”, J. Phys. Chem. B 122, 3339 (2017) (Benjamin Widom special issue, doi: 10.1021/acs.jpcb.7b10005).

2018

267. M.C. Heaven and K.A Peterson, “Probing actinide bonds in the gas phase: theory and spectroscopy”, in Experimental and Theoretical Approaches to Actinide Chemistry, ed. by J. Gibson and W.A. de Jong (Wiley & Sons, Chichester, 2018), pg. 1.

268. M. Vasiliu, J. G. Hill, K.A. Peterson, and D.A. Dixon, “Structures and heats of formation of simple alkaline earth metal compounds II: fluorides, chlorides, oxides, and hydroxides for Ba, Sr, and Ra”, J. Phys. Chem. A 122, 316 (2018). (Lester Andrews Festschrift) doi:10.1021/acs.jpca.7b09056

269. Z. Fang, M. Vasiliu, K.A. Peterson, and D.A. Dixon, “Computational study of molecular hydrogen adsorption over small (MO₂)_n nanoclusters (M = Ti, Zr, Hf, n = 1 to 4 ) ”, J. Phys. Chem. A 122, 4338 (2018).

270. K.A. Peterson and J.G. Hill, “On the development of accurate Gaussian basis sets for f-block elements”, in Annual Reports in Computational Chemistry, Vol. 14, ed. by D.A. Dixon (Elsevier, Amsterdam, 2018), pg. 47-74.

271. M.H. Palmer, M. Coreno, M. de Simone, C. Grazioli, S.V. Hoffmann, N.C. Jones, K.A. Peterson, R.A. Aitken, and C. Rouxel, “The photoelectron spectra of the isomeric 1- and 2-methyltetrazoles; their equilibrium structures and vibrational analysis by ab initio calculations”, J. Chem. Phys. 149, 034305 (2018).

272. M.E. Lahm, P.R. Hoobler, J.M. Turney, K.A. Peterson, and H.F. Schaefer III, “The bismuth tetramer Bi₄: the ν₃ key to experimental observation”, Phys. Chem. Chem. Phys. 20, 21881-21889 (2018).

273. D. Zhou, G. Li, K. Moore, Y. Xie, K.A. Peterson, and H.F. Schaefer III, “Noncovalent interactions between molecular hydrogen and the alkali fluorides: H-H...F-M (M = Li, Na, K, Rb, Cs). High level theoretical predictions and SAPT analysis”, J. Chem. Theory Comp. 14, 5118-5127 (2018).

2019

274. M. Vasiliu, J.K. Gibson, K.A. Peterson, and D.A. Dixon, “Gas phase hydrolysis and oxo-exchange of actinide dioxide cations: Elucidating intrinsic chemistry from protactinium to einsteinium”, Chem. Eur. J. 25, 4245-4254 (2019).

275. M. Vasiliu, K.A. Peterson, K. Christe, D.A. Dixon, “Electronic structure predictions of the energetic properties of tellurium fluorides”, Inorg. Chem. 58, 8279 (2019).

276. R.R. Persaud, M. Chen, K.A. Peterson, and D.A. Dixon, “Potential energy surface of group 11 trimers (Cu, Ag, Au): Bond angle isomerism in Au₃”, J. Phys. Chem. A 123, 1198 (2019).

277. R. Feng and K.A. Peterson, “Actinyl cation-cation interactions in the gas phase: An accurate thermochemical study”, Phys. Chem. Chem. Phys. 21, 7953 (2019).

278. P. Jerabek, O.R. Smits, and J. Mewes, K.A. Peterson, and P. Schwerdtfeger, “Solid oganesson via a many-body interaction expansion based on relativistic coupled-cluster theory and from plane-wave relativistic density functional theory”, J. Phys. Chem. A 123, 4201 (2019). (Radom special issue).

279. B.A. Finney and K.A. Peterson, “Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn”, J. Chem. Phys. 151 024303 (2019). (JCP Editor's pick) Erratum: J. Chem. Phys. 151, 159901 (2019) (2019 Editors' choice article)

280. R.M. Cox, A. Kafle, P.B. Armentrout, and K.A. Peterson, “Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N₂ and NO”, J. Chem. Phys. 151, 034304 (2019).

281. T. Jian, P.D. Dau, D.K. Shuh, M. Vasiliu, D.A. Dixon, K.A. Peterson, and J.K. Gibson, “Activation of water by pentavalent actinide dioxide cations: Characteristic curium revealed by a reactivity turn from Am(V) to Cm(V)”, Inorg. Chem. 58, 14005 (2019).

2020

282. S.R. Battey, D.H. Bross, K.A. Peterson, T. Persinger, R.A. VanGundy, and M.C. Heaven, “Spectroscopic and theoretical studies of UN and UN⁺”, J. Chem. Phys. 152, 094302 (2020). (Editor's Pick)

283. P.B. Armentrout and K.A. Peterson, “A guided ion beam and quantm chemical investigation of the thermochemistry of thorium dioxide cations: Thermodynamic evidence for participation of f orbitals in bonding”, Inorg. Chem. 59, 3118 (2020).(doi:10.1021/acs.inorgchem.9b03488)

284. R. Feng, E.D. Glendening, and K.A. Peterson, “Coupled cluster study of the interactions of AnO₂, AnO₂⁺, and AnO₂²⁺ (An=U, Np) with N₂ and CO”, Inorg. Chem. 59, 4753 (2020) (doi:10.1021/acs.inorgchem.9b03759)

285. H.-J. Werner, P.J. Knowles, F.R. Manby, J.A. Black, K. Doll, A. Hesselmann, D. Kats, A. Köhn, T. Korona, D.A. Kreplin, Q. Ma, T.F. Miller, III, A. Mitrushchenkov, K.A. Peterson, I. Polyak, G. Rauhut, and M. Sibaev, “The Molpro quantum chemistry package (Version 2020)”, J. Chem. Phys. 152, 144107 (2020).

286. M. Vasiliu, T. Jian, J.K. Gibson, K.A. Peterson, and D.A. Dixon, “A computational assessment of actinide dioxide cations AnO₂²⁺ for An = U to Lr: The limited stability range of the hexavalent actinyl moiety, [O=An=O]²⁺”, Inorg. Chem. 59, 4554 (2020).(doi:10.1021/acs.inorgchem.9b03690)

287. Q. Lu and K.A. Peterson, “Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M-NO (M = Cu, Ag, Au)”, Theor. Chem. Acc. 139, 81 (2020). (special issue for Fernando Ornellas)

288. G.L.C. de Souza and K.A. Peterson, “Probing the ionization potentials of the formaldehyde dimer”, J. Chem. Phys. 152, 194305 (2020).

289. M. Vasiliu, K.A. Peterson, and D.A. Dixon, “Calculated Ionization Potentials of MO₃ and MO₂ for M = U, Mo, W and Nd”, J. Phys. Chem. A 124, 6913 (2020) (doi: 10.1021/acs.jpca.0c05925).

290. A.S. McNeill, K.A. Peterson, and D.A. Dixon, “Polarizabilities of neutral and atomic ions with a rare gas electron configuration”, J. Chem. Phys. 153, 174304 (2020).

2021

291. A. Zutz, K.A. Peterson, and D.J. Nesbitt, “Non-adiabatic dynamics at the gas-molten metal interface: State-to-state resolved scattering of NO from hot gallium (600 K - 1000 K)”, J. Phys. Chem. C 125, 341 (2021). (doi:10.1021/acs.jpcc.0c07861)

292. G.L.C. de Souza and K.A. Peterson, “Benchmarking antioxidant-related properties for gallic acid through the use of DFT, MP2, CCSD, and CCSD(T) approaches”, J. Phys. Chem. A 125, 198 (2021).

293. M. Vasiliu, K.A. Peterson, and D.A. Dixon, “Bond dissociation energies in heavy element chalcogen and halogen small molecules”, J. Phys. Chem. A 125, 1892 (2021).

294. S.M. Ciborowski, G. Liu, M. Blankenhorn, R.M. Harris, M.A. Marshall, Z. Zhu, K.H. Bowen, and K.A. Peterson, “The electron affinity of the uranium atom”, J. Chem. Phys. 154, 224307 (2021) .

295. R. Feng, E.D. Glendening, and K.A. Peterson, “Coupled cluster studies of platinum-actinide interactions. Thermochemistry of PtAnOⁿ⁺ (n=0-2 and An = U, Np, Pu)”, J. Phys. Chem A 125, 5335 (2021). doi:10.1021/acs.jpca.1c03675 (125 year special issue)

296. A. Kafle, P.B. Armentrout, S.R. Battey, and K.A. Peterson, “Guided ion beam studies of the thorium mono-carbonyl cation bond dissociation energy and theoretical unveiling of different isomers of [Th,O,C]+ and their rearrangement mechanism”, Inorg. Chem. 60, 10426 (2021) ; DOI:10.1021/acs.inorgchem.1c01012.

297. R.C. Chapleski, Jr., A.S. Ivanov, K.A. Peterson, and V.S. Bryantsev, “Improving the theoretical description of Ln(III)/An(III) separation with phosphinic acid ligands: A benchmarking study of structure and selectivity”, Phys. Chem. Chem. Phys.,23, 19558 (2021); DOI: 10.1039/D1CP02466C.

298. G.L.C. de Souza and K.A. Peterson, “Ionization potentials for the H₂CO trimer”, J. Chem. Phys. 155, 084304 (2021).

2022

299. M. Vasiliu, K.A. Peterson, M. Marshall, Z. Zhu, B.A. Tufekci, K.H. Bown, and D.A. Dixon, “The interaction of Th with H^0/-/+. Combined experimental and theoretical thermodynamic properties”, J. Phys. Chem. A 126, 198 (2022) .

300. Z. Zhu, M. Marshall, K.H. Bowen, and K.A. Peterson, “ThAu₂^-, ThAu₂O^- and ThAuOH^- anions: Photoelectron Spectroscopic and Theoretical Characterization”, J. Chem. Phys. 156, 054305 (2022).

301. G.L.C. de Souza and K.A. Peterson, “A high level theory investigation on the lowest-lying ionization potentials of glycine (NH₂CH₂COOH)”, Phys. Chem. Chem. Phys. 24, 17751 (2002).

302. G.F. de Melo, M. Vasiliu, G. Liu, S. Ciborowski, Z. Shu, M. Blankenhorn, R. Harris, C. Martinez-Martinez, M. Dipolo, K.A. Peterson, K.H. Bowen, and D.A. Dixon, “Electronic properties of UN and UN^- from photoelectron spectroscopy and correlated molecular orbital theory”, J. Phys. Chem. A 126, 7944 (2022).

303. R.H. Harris, Z. Zhu, Deepika, B. Tufekci, K.A. Peterson, P. Jena, and K.H. Bowen, “Au as a surrogate for F: The case of UAu₆ vs UF₆”, J. Am Chem. Soc. 144, 19685 (2022).

304. G.F. de Melo, M.Vasiliu, G. Liu, S.Ciborowski, Z. Zhu, M. Blankenhorn, R. Harris, C. Martinez-Martinez, M. Dipalo, K.A. Peterson, K.H. Bowen, and D.A. Dixon, “A theoretical and experimental study of the spectroscopy and thermochemistry of UC^+/0/-”, J. Phys. Chem. A 126, 9392 (2002).

2023

305. Y. Minenkov, L. Cavallo, and K.A. Peterson, “Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies”, J. Comp. Chem. 44, 687 (2023).

306. D. H. Bross, G. B. Bacskay, K. A. Peterson, and B. Ruscic, “Active thermochemical tables: Enthalpies of formation of bromo- and iodo-methanes, ethenes and ethynes”, J. Phys. Chem. A 127, 704 (2023).

307. J.G. Hill and K.A. Peterson, “Modern basis sets across the entire periodic table”, in Comprehensive Computational Chemistry, Vol. 1, ed. by R. Boyd and M. Yanez (Elsevier, Amsterdam, 2023), pg. 4-17 .

308. W. Zhang, A.R.E. Hunt, J. Kim, M. Demireva, K.A. Peterson, and P.B. Armentrout, “Bond energies of UO⁺ and UC⁺: Guided ion beam and quantum chemical studies of the reactions of uranium cation with O2 and CO,” Israel J. Chem. 63, e202300026 (2023). doi:10.1002/ijch.202300026. (Helmut Schwarz Festschrift)

309. G. Ecseri, I. Simkó, T. Furtenbacher, B. Rácsai, L. Fusina, G. Di Leonardo, K.A. Peterson, A.G. Császár, “Joint survey of the experimental high-resolution spectra of H¹⁶O³⁷Cl and H¹⁶O³⁵Cl with a reanalysis of the 2nu₂ band”, J. Mol. Spectrosc. 397, 111834 (2023). (Per Jensen memorial issue)

310. R.M. Harris, Z. Zhu, B.A. Tufekci, Deepika, P. Jena, K. A. Peterson, and K.H. Bowen, “Electronic structure and anion photoelectron spectroscopy of uranium-gold clusters UAu_n^-”, n=3-7", J. Phys. Chem. A 127, 7186 (2023).

311. D.M. Andriola and K.A. Peterson, “Coupled cluster study of the heats of formation of UF₆ and the uranium oxyhalides, UO₂X₂ (X=F, Cl, Br, I, At)”, J. Phys. Chem. A 127, 7579 (2023). (Raghavachari Festschrift)

2024

312. N. Soares, K.A. Peterson, and G.L.C. de Souza, “Probing antioxidant-related properties for phenolic compounds”, J. Phys. Chem. A 128, 2727 (2024).

313. J.G.F Romeu, A.R.E. Hunt, G.F. De Melo, K. A. Peterson, and D.A. Dixon, “Energetic and electronic properties of UO^0/+/- and UF^0/+/-”, J. Phys. Chem. A 128, 5586 (2024).

314. C. Zhang, K.A. Peterson, K. Dyall, and L. Cheng, “A new computational framework for spinor-based exact two-component calculations using contracted basis functions”, J. Chem. Phys. 161, 054105 (2024).

315. K.A. Peterson and G.L. Malli, “A molecular ground electronic state with an occupied 5g spinor - the superheavy (E125)F molecule”, J. Chem. Phys. 161, 064301 (2024).

316. M. Marshall, Z. Zhu, T.-S. Nguyen, B.A. Tufekci, K. Foreman, K.A. Peterson, and K.H. Bowen, “Anion photoelectron spectroscopy and chemical bonding of ThS₂^- and ThSO^-”, J. Chem. Phys. 161, 144309 (2024).