**List of Publications**

*Gustavo E. Scuseria*

Updated: 28th February 2022

1. The contribution of molecular vibrations to calculated spin-spin coupling constants. A comparison of some commonly used methods, J. C. Facelli, R. H. Contreras, G. E. Scuseria and A. R. Engelmann, *J. Mol. Struct.* **57**, 299 (1979).

2. Influence of the INDO parametrization on the indirect spin-spin coupling constants as calculated by the FPT INDO method, R. H. Contreras, A. R. Engelmann, G. E. Scuseria and J. C. Facelli, *Org. Magn. Reson.* **13**, 137 (1980).

3. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants, G. E. Scuseria and R. H. Contreras, *Theor. Chim. Acta* **59,** 437 (1981).

4. Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling constants calculations: the MNDO method, G. E. Scuseria, A. R. Engelmann and R. H. Contreras, *Theor. Chim. Acta* **61**, 49 (1982).

5. INDO calculations of C-C, C-N and C-F nuclear spin-spin coupling constants between directly bonded nuclei: Influence of the parametrization on the Fermi contact, orbital and spin-dipolar terms, G. E. Scuseria and R. H. Contreras, *Anal. Asoc. Quim. Arg.* **70**, 491 (1982).

6. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants, A. R. Engelmann, G. E. Scuseria and R. H. Contreras, *J. Magn. Reson.* **50**, 21 (1982).

7. Calculation of spin-spin coupling with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions, G. E. Scuseria and R. H. Contreras, *Chem. Phys. Lett.* **93**, 425 (1982).

8. Transmission of spin-spin coupling constants through different paths in bicyclo (2.2.1) heptane: Their calculation using inner projections of the polarization propagator, G. E. Scuseria, J. C. Facelli, R. H. Contreras and A. R. Engelmann, *Chem. Phys. Lett.* **96,** 560 (1983).

9. Transmission mechanisms of chalcogen-carbon coupling constants in sellenophene and tellurophene according to the PRMO SCPT INDO method, M. A. Natiello, G. E. Scuseria and R. H. Contreras, *J. Mol. Struct.* (*Theochem*) **105,** 233 (1983).

10. Theoretical additivity in multipath ^{13}C^{1}H coupling constants, R. H. Contreras and G. E. Scuseria, *Org. Magn. Reson*. **22**, 411 (1984).

11. Convergence properties of Hartree-Fock SCF molecular calculations, M. A. Natiello and G. E. Scuseria, *Int. J. Quantum Chem.* **26**, 1039 (1984).

12. A polarization propagator analysis of the through-space transmission of non-contact terms of F-F coupling constants, M. A. Natiello, G. E. Scuseria and R. H. Contreras, *Chem. Phys. Lett.* **108**, 589 (1984).

13. Sigma and pi-transmitted components of ^{15}N-^{13}C and ^{15}N-^{1}H spin-spin coupling constants as calculated by the PRMO SCP INDO method, S. M. Susskind, G. E. Scuseria and R. H. Contreras, *Z. Phys. Chem.* **266**, 395 (1985).

14. Mechanisms which produce spin-spin coupling in NMR, R. H. Contreras, M. A. Natiello and G. E. Scuseria, *Magn. Reson. Rev.* **9**, 239 (1985).

15. IPPP: A program for the RPA calculations of transmission components of spin-spin coupling constants, A. R. Engelmann, M. A. Natiello, G. E. Scuseria and R. H. Contreras, *Comp. Phys. Comm.* **39**, 409 (1986).

16. The indirect through-space transmission of C-H couplings via an intermediate bond, R. H. Contreras, M. A. Natiello, M. F. Tufro, D. G. de Kowalewski and G. E. Scuseria, *Z. Phys. Chem.* **267**, 289 (1986).

17. The halocarbenes CHF, CHCl and CHBr: Geometries, singlet-triplet separations and vibrational frequencies, G. E. Scuseria, M. Duran, R. G. A. R. Maclagan, and H. F. Schaefer, *J. Am. Chem. Soc.* **108**, 3248 (1986).

18. Nitrogen quadrupole coupling constants for HCN and H_{2}CN^{+}: Explanation of the absence of fine structure in the microwave spectrum of interstelar H_{2}CN^{+}, G. E. Scuseria, T. J. Lee, R. J. Saykally, and H. F. Schaefer, *J. Chem. Phys.* **84**, 5711 (1986).

19. Vibrational frequencies and geometries for the open HF trimer, G. E. Scuseria and H. F. Schaefer, *Chem. Phys.* **107**, 33 (1986).

20. Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds, G. E. Scuseria, *Chem. Phys. Lett.* **127**, 236 (1986).

21. Ab initio calculations of through-space nuclear spin-spin coupling constants with the IPPP method, G. E. Scuseria and R. H. Contreras, *Int. J. Quantum Chem*. *Symp.* **20**, 603 (1986).

22. A systematic study of the ab initio diamagnetic spin orbital contribution to calculated spin-spin coupling constants, G. E. Scuseria, *Chem. Phys.* **107**, 417 (1986).

23. Accelerating the convergence of the coupled cluster approach: The use of the DIIS method, G. E. Scuseria, T. J. Lee, and H. F. Schaefer, *Chem. Phys. Lett.* **130**, 236 (1986).

24. Mechanism of photodissociation of *s*-tetrazine: A unimolecular triple dissociation, A. C. Scheiner, G. E. Scuseria, and H. F. Schaefer, *J. Am. Chem. Soc.* **108**, 8160 (1986).

25. The closed-shell coupled cluster single and double (CCSD) excitation model for the description of electron correlation: A comparison with configuration interaction (CISD) results, G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, *J. Chem. Phys.* **86**, 2881 (1987).

26. Comparison of single and double excitation coupled cluster (CCSD) and configuration interaction (CI) theories: Determination of structure and equilibrium properties for diatomic molecules, T. J. Lee, G. E. Scuseria, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, *Chem. Phys. Lett.* **139**, 134 (1987).

27. Spin-spin coupling constants for CO and N_{2}, J. Geertsen, J. Oddershede, and G. E. Scuseria, *J. Chem. Phys.* **87**, 2138 (1987).

28. Calculation of spectra and spin-spin coupling constants using a coupled cluster polarization propagator method, J. Geertsen, J. Oddershede, and G. E. Scuseria, *Int. J. Quantum Chem. Symp.* **21**, 475 (1987).

29. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wavefunction: A comparison with configuration interaction (CISD, CISDT and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment and inversion barrier of ammonia, G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, *Int. J. Quantum Chem. Symp*. **21**, 495 (1987).

30. The nuclear quadrupole moment of N^{+}: A theoretical calculation from full configuration interaction atomic wavefunctions, G. E. Scuseria and H. F. Schaefer, *J. Chem. Phys*. **87,** 4020 (1987).

31. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wavefunction: Theory and application, A. C. Scheiner, G. E. Scuseria, T. J. Lee, J. E. Rice and H. F. Schaefer, *J. Chem. Phys.* **87**, 5361 (1987).

32. The optimization of molecular orbitals for coupled cluster wavefunctions, G. E. Scuseria and H. F. Schaefer, *Chem. Phys. Lett.* **142**, 354 (1987).

33. The nuclear spin-spin coupling constant of HD, J. Oddershede, J. Geertsen and G. E. Scuseria, *J. Phys. Chem.* **92**, 3056 (1988).

34. Variational studies of the importance of triple and quadruple excitations on the barrier height for F + H_{2} —> FH + H, G. E. Scuseria and H. F. Schaefer, *J. Chem. Phys.* **88**, 7024 (1988).

35. Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled cluster (CCSDT-1) wavefunction: Theory and applications, G. E. Scuseria and H. F. Schaefer, *Chem. Phys. Lett.* **146**, 23 (1988).

36. The dipole polarizabilty of Li^{-}, S. Canuto, W. Duch, J. Geertsen, F. Muller-Plathe, J. Oddershede, and G. E. Scuseria, *Chem. Phys. Lett.* **147**, 435 (1988).

37. A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method, B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, *J. Chem. Phys.* **89**, 360 (1988).

38. Equilibrium structures and vibrational frequencies for diatomic molecules: An assessment of the CCSDT-1 method, incorporating coupled cluster single, double and linearized triple excitations, G. E. Scuseria and H. F. Schaefer, *Chem. Phys. Lett.* **148**, 205 (1988).

39. The infrared spectrum of water: Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory, H. Koch, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, *Chem. Phys. Lett*. **149**, 118 (1988).

40. The anharmonic force fields of FOH and F_{2}O, W. Thiel, G. E. Scuseria, H. F. Schaefer, and W. D. Allen, *J. Chem. Phys.* **89**, 4965 (1988).

41. Relative energies of silaethylene and methylsilalene, R. S. Grev, G. E. Scuseria, A. C. Scheiner, H. F. Schaefer, and M. S. Gordon, *J. Am. Chem. Soc.* **110**, 7337 (1988).

42. A new implementation of the full CCSDT method for electronic structure calculations, G. E. Scuseria and H. F. Schaefer, *Chem. Phys. Lett*. **152**, 382 (1988).

43. Coupled cluster polarization propagator study of the photodetachment cross section of Li^{-}, S. Canuto, J. Geertsen, F. Muller-Plathe, and G. E. Scuseria, *J. Phys.* **B 21**, 3891 (1988).

44. An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations, G E. Scuseria, C. L. Janssen, and H. F. Schaefer, *J. Chem. Phys.* **89**, 7382 (1988).

45. Theoretical investigations of molecules composed only of F, O, and N: Determination of the equilibrium structures of FOOF, NOON and FNNF, T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, *Theor. Chim. Acta* **75**, 81 (1989).

46. Electronic spectra and response properties of BH and AlH, G. E. Scuseria, J. Geertsen, and J. Oddershede, *J. Chem. Phys.* **90**, 2338 (1989).

47. The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H_{2}CO —> H_{2} + CO, G. E. Scuseria and H. F. Schaefer, *J. Chem. Phys*. **90**, 3629 (1989).

48. Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)? G. E. Scuseria and H. F. Schaefer, *J. Chem. Phys.* **90**, 3700 (1989).

49. Ordering of the O-O stretching vibrational frequencies in ozone, G. E. Scuseria, T. J. Lee, A. C. Scheiner, and H. F. Schaefer, *J. Chem. Phys.* **90**, 5635 (1989).

50. The electric dipole moment of ArH^{+}: Disagreement between theory and experiment, J. Geertsen and G. E. Scuseria, *J. Chem. Phys*. **90**, 6486 (1989).

51. The calculation of electric dipole moments from the polarization propagator: Theory and application, J. Geertsen, F. Jensen, and G. E. Scuseria, *J. Chem. Phys.* **91**, 364 (1989).

52. Methylnitrene (CH_{3}N): Theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine (CH_{3}NH_{2}), Y. Xie, G. E. Scuseria, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, *J. Am. Chem. Soc.* **111**, 5181 (1989).

53. The unimolecular triple dissociation of glyoxal: Transition state structures optimized by configuration interaction and coupled cluster methods, G. E. Scuseria and H. F. Schaefer, *J. Am. Chem. Soc.* **111**, 7761 (1989).

54. An assessment for the full coupled cluster method including all single, double, and triple excitations (CCSDT): The diatomics molecules LiH, Li_{2}, BH, LiF, C_{2}, BeO, CN^{+}, BF, NO^{+}, and F_{2}, G. E. Scuseria, T. P. Hamilton, and H. F. Schaefer, *J. Chem. Phys*. **92**, 568 (1990).

55. Coupled cluster energy derivatives. Analytic hessian for the closed-shell CCSD wavefunction: Theory and application, H. Koch, H.-J. Jensen, T. Helgaker, P. Jorgensen, G. E. Scuseria, and H. F. Schaefer, *J. Chem. Phys.* **92**, 4924 (1990).

56. The infrared spectrum of cyclotetraoxygen, O_{4}: A theoretical investigation employing the single and double excitation coupled cluster (CCSD) method, K. M. Dunn, G. E. Scuseria, and H. F. Schaefer, *J. Chem. Phys.* **92**, 6077 (1990).

57. Concerted unimolecular triple dissociation of *s*-tetrazine: transition state structural optimizations using configuration interaction and coupled cluster methods, G. E. Scuseria and H. F. Schaefer, *J. Phys. Chem.* **94**, 5552 (1990).

58. Diatomic chromium (Cr_{2}): Application of the coupled cluster method including all single and double excitations, G. E. Scuseria and H. F. Schaefer, *Chem. Phys. Lett*. **174**, 501 (1990).

59. A coupled cluster study of As_{2}, G. E. Scuseria, *J. Chem. Phys.* **92**, 6722 (1990).

60. Application of the GAPT population analysis to some organic molecules and transition structures, J. Cioslowski, T. P. Hamilton, G. E. Scuseria, B. Andes Hess Jr., J. Hu, L. J. Schaad, and M. Dupuis, *J. Am. Chem. Soc.* **112**, 4183 (1990).

61. The vibrational frequencies of ozone, T. J. Lee and G. E. Scuseria, *J. Chem. Phys*. **93**, 489 (1990).

62. Ab initio theoretical study of methyl diazene and formaldehyde hydrazone employing the coupled cluster method, Z. A. Tomasic and G. E. Scuseria, *Chem. Phys. Lett.* **170**, 21 (1990).

63. Comparison of coupled cluster methods which include the effects of connected triple excitations, G. E. Scuseria and T. J. Lee, *J. Chem. Phys.* **93**, 5851 (1990).

64. Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations CCSD(T): Theory and applications to FOOF and Cr_{2}, G. E. Scuseria, *J. Chem. Phys.* **94**, 442 (1991).

65. Nuclear spin-spin coupling in the methane isotopomers, J. Geertsen, J. Oddershede, W. T. Raynes, and G. E. Scuseria, *J. Magn. Reson.* **93**, 458 (1991).

66. The open-shell restricted Hartree-Fock singles and doubles coupled cluster method including triple excitations: Application to C_{3}^{+}, G. E. Scuseria, *Chem. Phys. Lett.* **176**, 27 (1991).

67. Ab initio theoretical predictions of the equilibrium geometries of C_{60}, C_{60}H_{60}, and C_{60}F_{60}, G. E. Scuseria, *Chem. Phys. Lett.* **176**, 423 (1991).

68. Ab initio theoretical study of the C_{2}H + CO reaction and the C_{2}HCO radical, Z. A. Tomasic and G. E. Scuseria, *J. Phys. Chem.* **95**, 6905 (1991).

69. The dipole moment of CO, G. E. Scuseria, M. D. Miller, F. Jensen and J. Geertsen, *J. Chem. Phys.* **94,** 6660 (1991).

70. Application of the open-shell coupled cluster method to the GaAs dimer, G. E. Scuseria, *Theor. Chim. Acta* **80**, 215 (1991).

71. The equilibrium structure of C_{70}. An ab initio Hartree-Fock study, G. E. Scuseria, *Chem. Phys. Lett.* **180**, 451 (1991).

72. The equilibrium geometry of C_{60} as predicted by second-order (MP2) perturbation theory, M. Häser, J. Almlöf, and G. E. Scuseria, *Chem. Phys. Lett.* **181**, 497 (1991).

73. Ab Initio Hartree-Fock predictions of small GaAs clusters, R. M. Graves and G. E. Scuseria, *J. Chem. Phys.* **95**, 6602 (1991).

74. A coupled cluster study of the classical barrier height of the F + H_{2} —> FH + H reaction, G. E. Scuseria, *J. Chem. Phys.* **95**, 7426 (1991).

75. The trifluoride anion, F_{3}^{-}; A difficult challenge for quantum chemistry, G. L. Heard, C. J. Marsden, and G. E. Scuseria, *J. Phys. Chem*. **96**, 4359 (1992).

76. A coupled cluster study of the equilibrium bond distance in methane, J. R. Colt and G. E. Scuseria, *Mol. Phys.* **75**, 1099 (1992).

77. Ab initio theoretical study of arsine and trimethylgallium: The formation of GaAs by a stable adduct, R. M. Graves and G. E. Scuseria, *J. Chem. Phys. 96,* 3723 (1992).

78. Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: Neon, J. E. Rice, G. E. Scuseria, T. J. Lee, P. R. Taylor, and J. Almlöf, *Chem. Phys. Lett.* **191**, 23 (1992).

79. A coupled cluster study of the electron affinity of oxygen, D. L. Strout and G. E. Scuseria, *J. Chem. Phys.* **96**, 9025 (1992).

80. Ab initio calculations of tetrahedral hydrogenated Buckminsterfullerene, T. Guo and G. E. Scuseria, *Chem. Phys. Lett.* **191**, 527 (1992).

81. Exo-fluorinated C_{60}F_{60} has I_{h} symmetry, G. E. Scuseria and G. K. Odom, *Chem. Phys. Lett.* **195**, 531 (1992).

82. Negative curvature and hyperfullerenes, G. E. Scuseria, *Chem. Phys. Lett*. **195**, 534 (1992).

83. Uranium stabilization of C_{28}: A tetravalent fullerene, T. Guo, M. D. Diener, Y. Chai, M. J. Alford, R. E. Haufler, S. M. McClure, T. Ohno, J. H. Weaver, G. E. Scuseria, and R. E. Smalley, *Science* **257**, 1661 (1992).

84. Ab initio multireference study of the BN molecule, J. M. L. Martin, T. J. Lee, G. E. Scuseria, and P. R. Taylor, *J. Chem. Phys*. **97**, 6549 (1992).

85. An ab initio study of the C_{78} fullerene isomers, J. R. Colt and G. E. Scuseria, *Chem. Phys. Lett.* **199**, 505 (1992).

86. A comparison of the Coupled Cluster and Internally-Contracted Averaged-Coupled-Pair-Functional levels of theory for the calculation of the MCH_{2}^{+} binding energies for M=Sc to Cu, C. W. Bauschlicher, H. Partridge, and G. E. Scuseria, *J. Chem. Phys*. **97**, 7471 (1992).

87. Comparison of coupled cluster results with a hybrid of Hartree-Fock and density functional theory, G. E. Scuseria, *J. Chem. Phys.* **97**, 7528 (1992).

88. An ab initio study of the C_{76} fullerene isomers, J. R. Colt and G. E. Scuseria, *J. Phys. Chem.* **96**, 10265 (1992).

89. How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with self-consistent field Hartree-Fock results, R. L. Murry, J. R. Colt, and G. E. Scuseria, *J. Phys. Chem.* **97**, 4954 (1993).

90. Ab initio theoretical predictions of C_{28}, C_{28}H_{4}, C_{28}F_{4}, Ti@C_{28}H_{4}, and M@C_{28} (M = Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn), T. Guo, R. E. Smalley, and G. E. Scuseria, *J. Chem. Phys.* **99**, 352 (1993).

91. The electronic structure of Ca@C_{60}, L. S. Wang, J. M. Alford, Y. Chai, M. Diener, J. Zhang, S. M. McClure, T. Guo, R. E. Smalley, and G. E. Scuseria, *Chem. Phys. Lett.* **207**, 354 (1993).

92. Ab initio theoretical predictions of fullerenes, G. E. Scuseria, in "*Buckminsterfullerenes*", edited by W. E. Billups and M. A. Ciufolini, pp 103-124, VCH Publishers, New York (1993).

93. Isomers of C_{20}: Dramatic effects of gradient corrections in density functional theory, K. Raghavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, J. A. Pople, B. Johnson, and P. M. W. Gill, *Chem. Phys. Lett.* **214,** 357 (1993).

94. A theoretical study of buckminsterfullerene reaction products: C_{60}+C_{60}, D. L. Strout, R. L. Murry, C. Xu, W. C. Eckhoff, G. K. Odom, and G. E. Scuseria, *Chem. Phys. Lett.* **214**, 576 (1993).

95. The elusive signature of CH_{5}^{+}, G. E. Scuseria, *Nature* **366**, 512 (1993).

96. Role of *sp ^{3}*carbon and seven-membered rings in fullerene annealing and fragmentation, R. L. Murry, D. L. Strout, G. K. Odom, and G. E.Scuseria,

97. A theoretical study of the C_{2} fragmentation energy of C_{60} and C_{70}, W. C. Eckhoff and G. E. Scuseria, *Chem. Phys. Lett.* **216,** 399 (1993).

98. Tight-Binding molecular dynamics simulations of fullerene annealing and fragmentation, C. H. Xu and G. E. Scuseria, *Phys. Rev. Lett.* **72**, 669 (1994).

99. Theoretical evidence for a C_{60} window mechanism, R. L. Murry and G. E. Scuseria, *Science* **263**, 791 (1994).

100. Theoretical study of C_{90} and C_{96} fullerene isomers, R. L. Murry and G. E. Scuseria, *J. Phys. Chem.* **98**, 4212 (1994).

101. Isomers of C_{60}H_{36} and C_{70}H_{36}, L. D. Book and G. E. Scuseria, *J. Phys. Chem.* **98**, 4283 (1994).

102. Carbon cluster ion drift mobilities: The importance of geometry and vibrational effects, L. D. Book, C. H. Xu, and G. E. Scuseria, *Chem. Phys. Lett.* **222**, 281 (1994).

103. Electronic structure of Sc@C_{60}: An *ab initio* theoretical study, T. Guo, G. K. Odom, and G. E. Scuseria, *J. Phys. Chem.* **98**, 7745 (1994).

104. An alternative expression for the perturbative triples correction to Brueckner coupled cluster doubles theory, G. E. Scuseria, *Chem. Phys. Lett.* **226**, 251 (1994).

105. How unequivocally do ion chromatograpy experiments determine carbon cluster geometries?, D. L. Strout, L. D. Book, J. M. Millam, C. H. Xu, and G. E. Scuseria, *J. Phys. Chem.* **98**, 8622 (1994).

106. Ab Initio theoretical predictions of endohedral metallo-fullerenes, G. E. Scuseria, in "*Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials*", edited by K. M. Kadish and R. S. Ruoff, The Electrochemical Society, 1994, pp. 1294-1299.

107. The size and structural effects of the empty fullerenes on the binding energies of the endohedral metallofullerenes Ca@C* _{n}*, T. Guo, G. K. Odom, G. E. Scuseria and R. E. Smalley, in "

108. Theoretical studies of fullerene annealing and fragmentation, R. L. Murry, D. L. Strout, and G. E. Scuseria, *Int. J. Mass Spec. Ion Proc.* **138**, 113-131 (1994).

109. Theoretical predictions for a two-dimensional rhombohedral phase of solid C_{60}, C. H. Xu and G. E. Scuseria, *Phys. Rev. Lett.* **74**, 274 (1995).

110. Achieving chemical accuracy with coupled-cluster calculations, T. J. Lee and G. E. Scuseria, in "*Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy*", edited by S. R. Langhoff, Kluwer Academic Publishers, Dordrecht, 1995, pp. 47-108.

111. Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems, J. Mestres and G. E. Scuseria, *J. Comp. Chem.* **16**, 729 (1995).

112. On the connections between Brueckner Coupled Cluster, Density Dependent Hartree-Fock and Density Functional Theories, G. E. Scuseria, *Int. J. Quantum Chem.* **55**, 165 (1995).

113. A quantitative study of the scaling properties of the Hartree-Fock method, D. L. Strout and G. E. Scuseria, *J. Chem. Phys.* **102**, 8448 (1995).

114. Theoretical studies of fullerenes, G. E. Scuseria, in "*Modern Electronic Structure"*, edited by D. R. Yarkony, World Scientific, 1995, pp. 279-310.

115. The equilibrium structures of giant fullerenes: Faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C_{240}and C_{540}, G. E. Scuseria, *Chem. Phys. Lett*. **243**, 193-198 (1995).

116. Achieving linear scaling for the electronic quantum Coulomb problem, M. C. Strain, G. E. Scuseria, and M. J. Frisch, *Science* **271**, 51-53 (1996).

117. Analytic Energy Gradients for the Gaussian Very Fast Multipole Method (GvFMM), J. C. Burant, M. C. Strain, G. E. Scuseria, and M. J. Frisch, *Chem. Phys. Lett.* **248**, 43-49 (1996).

118. Ab Initio Calculations of Fullerenes, G. E. Scuseria, *Science* **271**, 942-945 (1996).

119. An ab initio Study of TiC: A Comparison of Different Levels of Theory Including Density Functional Methods, M. D. Hack, R. G. A. R. Maclagan, G. E. Scuseria, and M. S. Gordon, *J. Chem. Phys.* **104**, 6628-6630 (1996).

120. A Cycloaddition Model for Fullerene Formation, D. L. Strout and G. E. Scuseria, *J. Phys. Chem.* **100**, 6492-6498 (1996).

121. The Use of Density Matrix Expansions for Calculating Molecular Exchange Energies, R. M. Koehl, G. K. Odom, and G. E. Scuseria, *Mol. Phys.* **87**, 835-843 (1996).

122. Achieving Linear Scaling in Exchange-Correlation Density Functional Quadratures, R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, *Chem. Phys. Lett.* **257**, 213-223 (1996).

123. Crystalline Ropes of Metallic Carbon Nanotubes, A. Thess, R. Lee, P. Nikolaev, H. Dai, P. Petit, J. Robert, C. H. Xu, Y. H. Lee, S. G. Kim, D. T. Colbert, G. E. Scuseria, D. Tomanek, J. E. Fischer and R. E. Smalley, *Science* **273**, 483-487 (1996).

124. What is the Lowest Energy Isomer of the C_{60} Dimer? G. E. Scuseria, *Chem. Phys. Lett.* **257**, 583-586 (1996).

125. Kohn-Sham Analytic Energy Second Derivatives with the Gaussian Very Fast Multipole Method (GvFMM), J. C. Burant, M. C. Strain, G. E. Scuseria, and M. J. Frisch, *Chem. Phys. Lett.* **258**, 45-52 (1996).

126. An ab initio Study of VC: A Comparison of Different Levels of Theory Including Density Functional Methods, R. G. A. R. Maclagan and G. E. Scuseria, *Chem. Phys. Lett.* **262**, 87-90 (1996).

127. An O(N) Tight-Binding Study of Carbon Clusters up to C_{8640}: The Geometrical Shape of the Giant Icosahedral Fullerenes, C. H. Xu and G. E. Scuseria, *Chem. Phys. Lett.* **262**, 219-226 (1996).

128. A Linear Scaling Method for Hartree-Fock Exchange Calculations of Large Molecules, J. C. Burant, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **105**, 8969-8972 (1996).

129. An ab initio Study of CrC: A Comparison of Different Levels of Theory Including Density Functional Methods, R. G. A. R. Maclagan and G. E. Scuseria, *J. Chem. Phys.* **106**, 1491-1494 (1997).

130. Linear Scaling Conjugate Gradient Density Matrix Search for First Principles Electronic Structure Calculations, J. M. Millam and G. E. Scuseria, *J. Chem. Phys.* **106**, 5569-5577 (1997).

131. An Energetic Analysis of Pentagon Road Intermediates of C_{60} Buckminsterfullerene Formation, K. R. Bates and G. E. Scuseria, *J. Phys. Chem.* **A 101**, 3038-3041 (1997).

132. Improving Harmonic Frequencies Calculations in Density Functional Theory, R. E. Stratmann, J. C. Burant, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **106**, 10175-10183 (1997).

133. Semiempirical Methods with Conjugate Gradient Density Matrix Search to Replace Diagonalization for Molecular Systems Containing Thousands of Atoms, A. D. Daniels, J. M. Millam, and G. E. Scuseria, *J. Chem. Phys.* **107**, 425-431 (1997).

134. C_{240} — The Most Chemically Inert Fullerene?, R. C. Haddon, G. E. Scuseria, and R. E. Smalley, *Chem. Phys. Lett.* **272**, 38-42 (1997).

135. Noble Gas Endohedral Complexes of C_{60} Buckminsterfullerene, R. Darzynkiewicz and G. E. Scuseria, *J. Phys. Chem.* **A 101**, 7141-7144 (1997); erratum **A 102**, 3458 (1998).

136. Fullerene Footprints: Cycloadducts of Carbon Rings, D. L. Strout and G. E. Scuseria, "*Modular Chemistry*", ed. J. Michl, NATO ASI Series, Kluwer, pp. 261-274, 1997.

137. Exchange Energy Functionals Based on the Density Matrix Expansion of the Hartree-Fock Exchange Term, T. Van Voorhis and G. E. Scuseria, *Mol. Phys.* **92**, 601-608 (1997).

138. A Fast Multipole Method for Periodic Systems with Arbitrary Unit Cell Geometries, K. N. Kudin and G. E. Scuseria, *Chem. Phys. Lett.* **283**, 61-68 (1998).

139. Ab Initio Calculations on Met-Cars: A Comparison of Different Levels of Theory on Model Compounds, R. G. A. R. Maclagan and G. E. Scuseria, in *Advances in Metal and Semiconductor Clusters* **4**, 253-261 (1998), M. A. Duncan, ed., JAI Press Inc.

140. Why are Buckyonions Round?, K. R. Bates and G. E. Scuseria, *Theor. Chem. Acc.* **99**, 29-33 (1998).

141. A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb Problem in Electronic Structure Calculations of Periodic Systems with Gaussian Orbitals, K. N. Kudin and G. E. Scuseria, *Chem. Phys. Lett.* **289**, 611-616 (1998).

142. A Novel Form for the Exchange-Correlation Energy Functional, T. Van Voorhis and G. E. Scuseria, *J. Chem. Phys.* **109**, 400-410 (1998); erratum **129**, 219901 (2008).

143. A Density Functional Study of the Infrared Vibrational Spectrum of C_{70}, R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, *J. Raman Spec*. **29**, 483-487 (1998).

144. Polymerized Fullerene Structures, Experiments and Theory, M. Nunez Regueiro, L. Marques, J.-L. Hodeau, C. H. Xu and G. E. Scuseria, in *Fullerene Polymers and Polymer Composites,* edited by P. C. Eklund, Springer-Verlag, 1999.

145. Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations, K. R. Bates, A. D. Daniels and G. E. Scuseria, *J. Chem. Phys.* **109**, 3308-3312 (1998).

146. C_{2} Fragmentation Energy of C_{60} Revisited: Theory Disagrees with Most Experiments, A. D. Boese and G. E. Scuseria, *Chem. Phys. Lett.* **294**, 233-236 (1998).

147. An Efficient Implementation of Time Dependent Density Functional Theory for the Calculation of Excitation Energies of Large Molecules, R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **109**, 8218-8224 (1998).

148. Improving SCF Convergence by Varying Occupation Numbers, A. D. Rabuck and G. E. Scuseria, *J. Chem. Phys.* **110**, 695-700 (1999).

149. What is the Best Alternative to the Hamiltonian Diagonalization in Large Scale Semiempirical Calculations?, A. D. Daniels and G. E. Scuseria, *J. Chem. Phys.* **110**, 1321-1328 (1999).

150. Linear Scaling MP2 Theory in the Atomic Orbital Basis for Large Molecules, P. Y. Ayala and G. E. Scuseria, *J. Chem. Phys.* **110**, 3660-3671 (1999).

151. Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional, M. Ernzerhof and G. E. Scuseria, *J. Chem. Phys.* **110**, 5029-5036 (1999).

152. Some New Structures of C_{28}, S. Portman, J. M. Galbraith, H. F. Schaefer, G. E. Scuseria, and H. P. Luthi, *Chem. Phys. Lett.* **301**, 98-104 (1999).

153. Linear Scaling Density Functional Calculations with Gaussian Orbitals, G. E. Scuseria, *J. Phys. Chem.* **A 103**, 4782-4790 (1999).

154. Kinetic Energy Density Dependent Approximations to the Exchange Energy, M. Ernzerhof and G. E. Scuseria, *J. Chem. Phys.* **111**, 911-915 (1999).

155. Predicting Proton Transfer Barriers with Density Functional Methods, S. Sadhukhan, D. Munoz, C. Adamo, and G. E. Scuseria, *Chem. Phys. Lett.* **306**, 83-87 (1999).

156. Range Definitions for Gaussian Type Charge Distributions in Fast Multipole Methods, K. N. Kudin and G. E. Scuseria, *J. Chem. Phys.* **111**, 2351-2356 (1999).

157. Extrapolating the Correlation Energy, P. Y. Ayala, G. E. Scuseria, and A. Savin, *Chem. Phys. Lett.* **307**, 227-234 (1999).

158. Accurate Excitation Energies from Time Dependent Density Functional Theory: Assessing the PBE0 Model, C. Adamo, G. E. Scuseria, and V. Barone, *J. Chem. Phys.* **111**, 2889-2899 (1999).

159. Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases, A. D. Rabuck and G. E. Scuseria, *Chem. Phys. Lett.* **309**, 450-456 (1999).

160. Linear Scaling Perturbation and Coupled Cluster Theories in the Atomic Orbital Basis, G. E. Scuseria and P. Y. Ayala, *J. Chem. Phys.* **111**, 8330-8343 (1999).

161. Performance of a kinetic energy density dependent functional (VSXC) for predicting vibrational frequencies, J. Jaramillo and G. E. Scuseria, *Chem. Phys. Lett.* **312**, 269-276 (1999).

162. Insight into the mechanism of sidewall functionalization of single-wall nanotubes: an STM study, K. F. Kelly, I. W. Chiang, E. T. Mickelson, R. H. Hauge, J. L. Margrave, X. Wang, G. E. Scuseria, C. Radloff, and N. J. Halas, *Chem. Phys. Lett.* **313**, 445-450 (1999).

163. Perspective on Inhomogeneus Electron Gas by Pierre Hohenberg and Walter Kohn, M.Ernzerhof and G. E. Scuseria, *Theor. Chem. Acc.* **103**, 259-262 (2000).

164. The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional, C. Adamo, M. Ernzerhof, and G. E. Scuseria, *J. Chem. Phys.* **112**, 2643-2649 (2000).

165. Analytic Stress Tensor with the Periodic Fast Multipole Method, K. N. Kudin and G. E. Scuseria, *Phys. Rev.* **B** **61**, 5141-5146 (2000).

166. Geometry Optimization of Kringle 1 of Plasminogen Using the PM3 Semiempirical Method, A. D. Daniels, G. E. Scuseria, O. Farkas, and H. B. Schlegel, *Int. J. Quantum Chem.* **77**, 82-89 (2000).

167. The slowly varying non-interacting electron gas in terms of its kinetic energy density, M. Ernzerhof and G. E. Scuseria, *J. Chem. Phys.* **112**, 5270 (2000).

168. Kinetics of the reaction of propargyl radical with nitirc oxide, J. D DeSain, P. Y. Hung, R. I. Thompson, G. P. Glass, G. E. Scuseria, and R. F. Curl, *J. Phys. Chem.* **A 104**, 3356-3363 (2000).

169. Converging difficult SCF cases with conjugate gradient density matrix search, A. D. Daniels and G. E. Scuseria, *Phys. Chem. Chem. Phys.* **2**, 2173-2176 (2000).

170. Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions: Efficient Evaluation of Energy and Forces via the Fast Multipole Method, K. N. Kudin and G. E. Scuseria, *Phys. Rev.* **B** **61**, 16440-16453 (2000).

171. Atom-Pair Partitioning of the Correlation Energy, P. Y. Ayala and G. E. Scuseria, *Chem. Phys. Lett.* **322**, 213-218 (2000).

172. Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures, A.D. Rabuck and G. E. Scuseria, *Theor. Chem. Acc.* **104**, 439-444 (2000).

173. Bounding the extrapolated correlation energy using Pade approximants, S. S. Iyengar, G. E. Scuseria, and A. Savin, *Int. J. Quantum Chem.* **79**, 222-234 (2000).

174. Linear Scaling Density Matrix Search Based on *Sign* Matrices, K. Nemeth and G. E. Scuseria, *J. Chem. Phys.* **113**, 6035-6041 (2000).

175. Assessment of the Van Voorhis-Scuseria exchange-correlation functional for predicting excitation energies using time-dependent density functional theory, J. Jaramillo and G. E. Scuseria, *Theor. Chem. Acc.* **105**, 62-67 (2000).

176. An efficient finite field approach for calculating static electric polarizabilities of periodic systems, K. N. Kudin and G. E. Scuseria, *J. Chem. Phys.* **113**, 7779-7785 (2000).

177. Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interaction in crystalline urea as an example, P. Y. Ayala and G. E. Scuseria, *J. Comp. Chem.* **21**, 1524-1531 (2000).

178. Scaling reduction of the perturbative triples correction to coupled cluster theory via Laplace transform formalism, P. Constans, P. Y. Ayala, and G. E. Scuseria, *J. Chem. Phys.* **113**, 10451-10458 (2000).

179. The infrared vibrational spectra of the two major C_{84} isomers, H. F. Bettinger and G. E. Scuseria, *Chem. Phys. Lett.* **332**, 35-42 (2000).

180. Fluorinated single-wall carbon nanotubes, K. N. Kudin, H. F. Bettinger, and G. E. Scuseria, *Phys. Rev.* **B 63**, 045413 (2001).

181. The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions, R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria, *J. Chem. Phys.* **114**, 2541-2549 (2001).

182. A redundant internal coordinate algorithm for optimization of periodic systems, K. N. Kudin, G. E. Scuseria, and H. B. Schlegel, *J. Chem. Phys.* **114**, 2919-2923 (2001).

183. Challenge of creating accurate and effective kinetic energy functionals, S. S. Iyengar, M. Ernzerhof, S. N. Maximoff, and G. E. Scuseria, *Phys. Rev.* **A 63**, 052508 (2001).

184. Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo, R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria, *J. Am. Chem. Soc*. **123**, 3311-3322 (2001).

185. Characterization of six isomers of [84] fullerene C_{84} by electrochemistry, electron spin resonance spectroscopy and molecular energy levels calculations, J. A. Azamar-Barrios, T. J. S. Dennis, S. Sadhukan, H. Shinohara, G. E. Scuseria, and Alain Penicaud, *J. Phys. Chem.* **A 105**, 4627-4632 (2001).

186. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals, H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **114**, 9758-9763 (2001).

187. Exchange energy functionals based on the full fourth order density matrix expansion, S. N. Maximoff and G. E. Scuseria, *J. Chem. Phys.* **114**, 10591-10597 (2001).

188. Formation, isolation, spectroscopic properties, and calculated properties of some isomers of C_{60}H_{36}, J. Nossal, R. K. Saini, A. K. Sadana, H. F. Bettinger, L. B. Alemany, G. E. Scuseria, W. E. Billups, M. Saunders, A. Khong, and R. Weisemann, *J. Am. Chem. Soc.* **123**, 8482-8495 (2001).

189. Atomic Orbital Laplace transformed second-order Moller-Plesset theory for periodic systems, P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, *J. Chem. Phys.* **115**, 9698-9707 (2001).

190. C_{2}F, BN and C nanoshell elasticity from *ab initio* computations, K. N. Kudin, G. E. Scuseria, and B. I. Yakobson, *Phys. Rev.* **B 64**, 235406 (2001).

191. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalizations based on Mass-weighting, Idempotency, Energy Conservation, and Choice of Initial Conditions, S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **115**, 10291-10302 (2001).

192. An investigation of the reaction of [RGa( m_{3}-Te)]_{4} with O_{2}, SO_{2}, and SeO_{2} using a combination of experiment and density functional theory, B. D. Fahlman, A. D. Daniels, G. E. Scuseria, and A. R. Barron, *J. Chem. Soc., Dalton Trans.* 3239-3241 (2001).

193. Thermochemistry of fluorinated single wall carbon nanotubes, H. F. Bettinger, K. N. Kudin, and G. E. Scuseria, *J. Am. Chem. Soc.* **123**, 12849-12856 (2001).

194. Mechanically induced defects and strength of BN nanotubes, H. F. Bettinger, T. Dumitrica, G. E. Scuseria, and B. I. Yakobson, *Phys. Rev.* **B** **65**, 041406 (2002).

195. Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions, R. Improta, K. N. Kudin, G. E. Scuseria, and V. Barone, *J. Am. Chem. Soc.* **124**, 113-120 (2002).

196. Functionals of quantities other than the electron density: Approximations to the exchange energy, M. Ernzerhof, S. N. Maximoff and G. E. Scuseria, *J. Chem. Phys.* **116,** 3980-3985 (2002).

197. A new correlation functional based on analysis of the Cole-Salvetti functional, Y. Imamura, G. E. Scuseria, and R. M. Martin, *J. Chem. Phys.* **116**, 6458-6467 (2002).

198. A black box self-consistent field convergence algorithm: One step closer, K. N. Kudin, G. E. Scuseria, and E. Cances, *J. Chem. Phys.* **116**, 8255-8261 (2002).

199. Efficient algorithm for band connectivity resolution, O. V. Yazyev, K. N. Kudin, and G. E. Scuseria, *Phys. Rev.* **B 65**, 205117 (2002).

200. Purification of the first-order density matrix using steepest descent and Newton-Rapson methods, R. Pino and G. E. Scuseria, *Chem. Phys. Lett.* **360**, 117-122 (2002).

201. Pathways for the thermally induced dehydrogenation of C_{60}H_{2}, H. F. Bettinger, A. D. Rabuck, G. E. Scuseria, N. X. Wang, V. A. Litosh, R. K. Saini, and W. E. Billups, *Chem. Phys. Lett.* **360**, 509-514 (2002).

202. Assessment of simple exchange-correlation energy functionals of the one-particle density matrix, V. N. Staroverov and G. E. Scuseria, *J. Chem. Phys.* **117**, 2489-2495 (2002).

203. Functionals of the square kinetic energy density, S. N. Maximoff, M. Ernzerhof, and G. E. Scuseria, *J. Chem. Phys.* **117**, 3074-3080 (2002).

204. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics, H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **117**, 8694-8704 (2002).

205. Optimization of density matrix functionals by the Hartree-Fock-Bogoliubov method, V. N. Staroverov and G. E. Scuseria, *J. Chem. Phys.* **117**, 11107-11112 (2002).

206. Hybrid density functional theory and the insulating gap of UO_{2}, K. N. Kudin, G. E. Scuseria, and R. L. Martin, *Phys. Rev. Lett.* **89**, 266402 (2002).

207. Chalcogenide exchange reaction of [RGa(μ_{3}-Te)]_{4} with elemental sulfur and selenium: A density functional theory study, B. D. Fahlman, A. D. Daniels, G. E. Scuseria, and A. R. Barron, *J. Cluster Science* **13**, 587-599 (2002).

208. Local hybrid functionals, J. Jaramillo, M. Ernzerhof, and G. E. Scuseria, *J. Chem. Phys.* **118**, 1068-1073 (2003).

209. A new correlation functional based on a transcorrelated Hamiltonian, Y. Imamura and G. E. Scuseria, *J. Chem. Phys.* **118**, 2464-2469 (2003).

210. Quadratically convergent algorithm for fractional occupation numbers, E. Cances, K. N. Kudin, G. E. Scuseria, and G. Turinici, *J. Chem. Phys.* **118**, 5364-5368 (2003).

211. Single wall carbon nanotubes density of states: Comparison of experiment and theory, P. V. Avramov, K. N. Kudin, and G. E. Scuseria, *Chem. Phys. Lett.* **370**, 597-601 (2003).

212. The Laplace transform perturbative triples correction ansatz, P. Constans and G. E. Scuseria, *Coll. Czech. Chem. Comm.* **68**, 357-373 (2003).

213. Hybrid functionals based on a screened Coulomb potential, J. Heyd, G. E. Scuseria, and M. Ernzerhof, *J. Chem. Phys.* **118**, 8207-8215 (2003); erratum **124**, 219906 (2006).

214. Scratching the surface of Buckminsterfullerene: The barriers for Stone-Wales transformation through symmetric and asymmetric transition states, H. F. Bettinger, B. I. Yakobson, and G. E. Scuseria, *J. Am. Chem. Soc.* **125**, 5572-5580 (2003).

215. Basis set dependence of NMR spin-spin couplings in density functional theory calculations: First row and hydrogen atoms, J. E. Peralta, G. E. Scuseria, J. R. Cheeseman, and M. J. Frisch, *Chem. Phys. Lett.* **375**, 452-458 (2003).

216. Linear scaling electronic structure methods in chemistry and physics, S. Goedecker and G. E. Scuseria, *Comp. Sci. Eng.* **5,** 14-21 **(**2003).

217. Thermodynamics of yield in boron nitride nanotubes, T. Dumitrica, H. F. Bettinger, G. E. Scuseria. and B. I. Yakobson, *Phys. Rev.* **B 68**, 085412 (2003).

218. Climbing the density-functional ladder: Nonempirical metageneralized gradient approximation designed for molecules and solids, J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, *Phys. Rev. Lett.* **91**, 146401 (2003).

219. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics, S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, and M. J. Frisch, *Israel J. Chem.* **42**, 191-202 (2002).

220. Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations, X. Li, J. M. Millam, G. E. Scuseria, M. J. Frisch, and H. B. Schlegel, *J. Chem. Phys.* **119**, 7651-7658 (2003).

221. Comparative assessment of a new meta-GGA density functional: Molecules and hydrogen-bonded complexes, V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, *J. Chem. Phys*. **119**, 12129-12136 (2003); erratum **121**, 11507 (2004).

222. Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional, S. N. Maximoff, M. Ernzerhof, and G. E. Scuseria, *J. Chem. Phys.* **120**, 2105-2109 (2004).

223. Tests of a ladder of density functionals for bulk solids and surfaces, V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, *Phys. Rev.* **B 69**, 075102 (2004); erratum **B 78**, 239907 (2008).

224. Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes, P. V. Avramov, B. I. Yakobson, and G. E. Scuseria, *Phys.** Solid State* **46**, 1168-1172 (2004).

225. Achieving linear-scaling computational cost for the polarizable continuum model of solvation, G. Scalmani, V. Barone, K. N. Kudin, C. S. Pomelli, G. E. Scuseria, and M. J. Frisch, *Theor. Chem. Acc.* **111**, 90-100 (2004).

226. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects, J. E. Peralta and G. E. Scuseria, *J. Chem. Phys.* **120**, 5875-5881 (2004).

227. Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional, J. P. Perdew, J. Tao, V. N. Staroverov and G. E. Scuseria, *J. Chem. Phys.* **120**, 6898-6911 (2004).

228. Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study, V. Barone, J. Heyd and G. E. Scuseria, *J. Chem. Phys.* **120**, 7169-7173 (2004).

229. Structural models of fluorine-graphite intercalation compounds from density functional theory, H. F. Bettinger, K. N. Kudin, and G. E. Scuseria, *J. Phys. Chem.* **A 108**, 3016-3018 (2004).

230. Assessment and validation of a screened Coulomb hybrid density functional, J. Heyd and G. E. Scuseria, *J. Chem. Phys.* **120**, 7274-7280 (2004).

231. Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube, V. Barone, J. Heyd, and G. E. Scuseria, *Chem. Phys. Lett.* **389**, 289-292 (2004).

232. Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals, S. N. Maximoff and G. E. Scuseria, *Chem. Phys. Lett.* **390**, 408-412 (2004).

233. Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C_{70}, J. E. Peralta, V. Barone, G. E. Scuseria, and R. H. Contreras, *J. Am. Chem. Soc.* **126**, 7428-7429 (2004).

234. Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional, J. Heyd and G. E. Scuseria, *J. Chem. Phys.* **121**, 1187-1192 (2004).

235. Density functional investigations of the properties and thermochemistry of UF_{6} and UF_{5} using valence-electron and all-electron approaches, E. R. Batista, R. L. Martin, P. J. Hay, J. E. Peralta, and G. E. Scuseria, *J. Chem. Phys.* **121**, 2144-2150 (2004).

236. Energies of isoelectronic atomic ions from a successful meta-generalized gradient approximation and other density functionals, V. N. Staroverov, G. E. Scuseria, J. P. Perdew, J. Tao, E. R. Davidson, *Phys. Rev.* **A 70**, 012502 (2004).

237. A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems, O. V. Yazyev, E. N. Brothers, K. N. Kudin, and G. E. Scuseria, *J. Chem. Phys.* **121**, 2466-2470 (2004).

238. Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems, R. Pino and G. E. Scuseria, *J. Chem. Phys.* **121**, 2553-2557 (2004).

239. Revisiting infinite lattice sums with the periodic Fast Multipole Method, K. N. Kudin, and G. E. Scuseria, *J. Chem. Phys.* **121**, 2886-2890 (2004).

240. An ab initio study of solid nitromethane, HMX, RDX, an CL20: Successes and failures of DFT, E. F. C. Byrd, G. E. Scuseria, and C. F. Chabalowski, *J. Phys. Chem.* **B 108,** 13100-13106 (2004).

241. Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second order perturbation theory, R. Pino and G. E. Scuseria, *J. Chem. Phys.* **121**, 8113-8119 (2004).

242. Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals, O. A. Vydrov and G. E. Scuseria, *J. Chem. Phys.* **121**, 8187-8193 (2004).

243. Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation, V. Barone and G. E. Scuseria, *J. Chem. Phys.* **121**, 10376-10379 (2004).

244. Meta-generalized gradient approximation: Construction and performance of a nonempirical density functional, J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, V. N. Staroverov, and G. Csonka, in *Electron Correlations and Material Properties*, edited by A. Gonis, N. Kioussis, and M. Ciftan (Kluwer, 2005).

245. Scalar relativistic all-electron density functional calculations on periodic systems, J. E. Peralta, J. Uddin, and G. E. Scuseria, *J. Chem. Phys.* **122**, 084108 (2005).

246. Computing technologies, theories, and algorithms. The making of 40 years and more of theoretical and computational chemistry, C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, in *Theory and Applications of Computational Chemistry: The First 40 years*, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Chapter 1, pp. 1-7, Elsevier, 2005.

247. Development of approximate exchange-correlation functionals, G. E. Scuseria and V. N. Staroverov, in *Theory and Applications of Computational Chemistry: The First 40 years*, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Chapter 24, pp. 669-724, Elsevier, 2005.

248. Theoretical NMR ^{n}J(C^{13}, C^{13}) scalar couplings as probes to study diamagnetic ring currents in fullerenes, R. H. Contreras, J. E. Peralta, V. Barone, and G. E. Scuseria, *Adv. Quantum Chem.* **48**, 127-139 (2005).

249. Density functional theory study of bulk platinum monoxide, J. Uddin, J. E. Peralta, and G. E. Scuseria, *Phys. Rev.* **B 71**, 155112 (2005).

250. Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density functional theory, O. A. Vydrov and G. E. Scuseria, *J. Chem. Phys.* **122**, 184107 (2005).

251. Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study, E. N. Brothers, K. N. Kudin, G. E. Scuseria, and C. W. Bauschlicher, Jr., *Phys. Rev.* **B 72**, 033402 (2005).

252. Structures and electronic properties of platinum nitride by density functional theory, J. Uddin and G. E. Scuseria, *Phys. Rev.* **B 72**, 035101 (2005); erratum **B 72**, 119902 (2005).

253. Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials, I. D. Prodan, J. A. Sordo, K. N. Kudin, G. E. Scuseria, and R. L. Martin, *J. Chem. Phys.* **123**, 014703 (2005).

254. Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants, S. N. Maximoff, J. E. Peralta, V. Barone, and G. E. Scuseria, *J. Chem. Theory Comput.* **1**, 541-545 (2005).

255. All-electron hybrid density functional calculations on UF* _{n}* and UCl

256. Comment on: “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories” [*J. Chem. Phys.* **121**, 11542 (2004)], S. S. Iyengar, H. B. Schlegel, G. E. Scuseria, J. M. Millam, and M. J. Frisch, *J. Chem. Phys.* **123**, 027101 (2005).

257. Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes, V. Barone, J. E. Peralta, M. Wert, J. Heyd, and G. E. Scuseria, *Nano Lett.* **5**, 1621-1624 (2005).

258. Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits, J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, *J. Chem. Phys.* **123**, 062201 (2005).

259. Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions, A. Varela-Alvarez, J. A. Sordo, and G. E. Scuseria, *J. Am. Chem. Soc.* **127**, 11318-11327 (2005).

260. Optical transitions in metallic single-walled carbon nanotubes, V. Barone, J. E. Peralta, and G. E. Scuseria, *Nano Lett.* **5**, 1830-1833 (2005).

261. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, *J. Chem. Phys.* **123**, 174101 (2005).

262. Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartioning many-body perturbation theory, A. F. Izmaylov, L. N. Shchegoleva, G. E. Scuseria, and A. Zaitsevskii, *Phys. Chem. Chem. Phys.* **7**, 3933-3937 (2005).

263. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation, J. I. Melo, M. C. Ruiz de Azua, J. E. Peralta, and G. E. Scuseria, *J. Chem. Phys.* **123**, 204112 (2005).

264. Mechanisms of inelastic scattering of low energy protons by C_{6}H_{6}, C_{60}, C_{6}F_{12} and C_{60}F_{48} molecules, P. V. Avramov, B. I. Yakobson, and G. E. Scuseria, *Phys. Solid State* **48**, 177-184 (2006).

265. Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides, I. D. Prodan, G. E. Scuseria, and R. L. Martin, *Phys. Rev.* **B 73**, 045104 (2006).

266. Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes, V. Barone, J. E. Peralta, J. Uddin, and G. E. Scuseria, *J. Chem. Phys.* **124**, 024709 (2006).

267. Coaxial carbon nanotubes as shielded nanowires, E. N. Brothers, G. E. Scuseria, and K. N. Kudin, *J. Chem. Phys.* **124**, 041101 (2006).

268. Periodic boundary condition calculation using Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional: Electronic structure of anatanase and rutile TiO_{2}, H. Nakai, J. Heyd, and G. E. Scuseria, *J. Comput. Chem. Jpn.* **5**, 7-18 (2006).

269. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions, O. A. Vydrov, G. E. Scuseria, J. P. Perdew, A. Ruzsinszky, and G. I. Csonka, *J. Chem. Phys.* **124**, 094108 (2006).

270. Energy storage capacity of polymeric nitrogen, J. Uddin, V. Barone, and G. E. Scuseria, *Mol. Phys.* **104**, 745-749 (2006).

271. Optimized effective potentials yielding Hartree-Fock energies and densities, V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, *J. Chem. Phys.* **124**, 141103 (2006).

272. A comparison of hybrid density functional theory with photoemission of surface oxides of delta plutonium, M. T. Butterfield, T. Durakiewicz, J. J. Joyce, I. D. Prodan, G. E. Scuseria, E. Guziewicz, J. A. Sordo, K. N. Kudin, R. L. Martin, A. J. Arko, K. S. Graham, D. P. Moore and L. A. Morales, *Surf. Science* **600**, 1637–1640 (2006).

273. A simple method to selectively scale the self-interaction correction, O. A. Vydrov and G. E. Scuseria, *J. Chem. Phys.* **124**, 191101 (2006).

274. Longitudinal polarizability of carbon nanotubes, E. N. Brothers, G. E. Scuseria, and K. N. Kudin, *J. Phys. Chem.* **B 110**, 12860-12864 (2006).

275. Theoretical study of CeO_{2} and Ce_{2}O_{3} using a screened hybrid density functional, P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, *J. Chem. Phys.* **125**, 034712 (2006).
Cerium Basis Set

276. Parameterization of atomic energies to improve small basis set density functional thermochemistry, E. N. Brothers and G. E. Scuseria, *J. Chem. Theory Comput.* **2**, 1045-1049 (2006).

277. Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, *Phys. Rev.* **B 74**, 073101 (2006).

278. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals, O. A. Vydrov, J. Heyd, A. Krukau, and G. E. Scuseria, *J. Chem. Phys.* **125**, 074106 (2006).

279. Effective local potentials for orbital-dependent density functionals, V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, *J. Chem. Phys.* **125**, 081104 (2006).

280. Theoretical Nitrogen NMR Chemical Shifts in Octahedral Boron Nitride Cages, V. Barone, A. Koller, and G. E. Scuseria, *J. Phys. Chem.* **A 110**, 10844-10847 (2006).

281. Efficient evaluation of short-range Hartree-Fock exchange in periodic systems and large molecules, A. Izmaylov, G. E. Scuseria, and M. J. Frisch, *J. Chem. Phys.* **125**, 104103 (2006).

282. First-principles electronic transport calculations in finite elongated systems: A divide and conquer approach, O. Hod, J. E. Peralta, and G. E. Scuseria, *J. Chem. Phys.* **125**, 114704 (2006).

283. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects, E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, *Phys. Rev.* **B 74**, 121102 (2006).

284. Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: Theory of electromagnetic effects, B. G. Janesko and G. E. Scuseria, *J. Chem. Phys.* **125**, 124704 (2006).

285. High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals, V. N. Staroverov, G. E. Scuseria, J. P. Perdew, E. R. Davidson, and J. Katriel, Phys. Rev. A **74**, 044501 (2006).

286. Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates, C. S. Levin, B. G. Janesko, R. Bardhan, G. E. Scuseria, J. D. Hartgerink, and N. J. Halas, *Nano Lett.* **6**, 2617-2621 (2006); erratum **7**, 853 (2007).

287. Mott transition of MnO under pressure: A comparison of correlated band theories, D. Kasinathan, J. Kunes, K. Koepernik, C. V. Diaconu, R. L. Martin, I. D. Prodan, G. E. Scuseria, N. Spaldin, L. Petit, T. C. Schulthess, and W. E. Pickett, *Phys. Rev.* **B 74**, 195110 (2006).

288. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals, A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov and G. E. Scuseria, *J. Chem. Phys.* **125**, 194112 (2006).

289. Linear scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems, A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria, *J. Chem. Phys.* **125**, 224105 (2006).

290. Electronic structure and stability of semiconducting graphene nanoribbons, V. Barone, O. Hod, and G. E. Scuseria, *Nano Lett.* **6**, 2748-2754 (2006).

291. Influence of the exchange screening parameter on the performance of screened hybrid functionals, A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, *J. Chem. Phys.* **125**, 224106 (2006).

292. Theoretical study of ZnO phases using a screened hybrid density functional, J. Uddin and G. E. Scuseria, *Phys. Rev.* **B 74**, 245115 (2006).

293. Assessment of a long range corrected hybrid functional, O. A. Vydrov and G. E. Scuseria, *J. Chem. Phys.* **125**, 234109 (2006).

294. The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques, A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, E. R. Davidson, G. Stoltz, and E. Cances, *J. Chem. Phys.* **126,** 084107 (2007).

295. Density functionals that are one- and two- but not many-electron self-interaction free: Tests for H_{2}^{+}, He_{2}^{+}, LiH^{+}, and Ne_{2}^{+}, A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, *J. Chem. Phys.* **126,** 104102 (2007).

296. Noncollinear magnetism in density functional calculations, J. E. Peralta, G. E. Scuseria, and M. J. Frisch, *Phys. Rev.* **B 75**, 125119 (2007).

297. Meta-generalized gradient approximation: nonempirical construction and performance of a density functional, J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, V. N. Staroverov, and G. Csonka, *Phil. Mag.* **87**, 1071-1084 (2007).

298. Test of functionals for systems with fractional electron number, O. A. Vydrov, G. E. Scuseria, and J. P. Perdew, *J. Chem. Phys.* **126,** 154109 (2007).

299. Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, A. Ruzsinszky, and J. P. Perdew, *J. Chem. Phys.* **126**, 244107 (2007).

300. Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory, I. D. Prodan, G. E. Scuseria, and R. L. Martin, *Phys. Rev.* **B 76**, 033101 (2007).

301. Converging self-consistent field equations in Quantum Chemistry - Recent achievements and remaining challenges, K. N. Kudin and G. E. Scuseria, *Math. Model Num. Anal.* **41**, 281-296 (2007).

302. Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons, O.Hod, V. Barone, J. E. Peralta, and G. E. Scuseria, *Nano Lett.* **7**, 2295 (2007).

303. Self-consistent effective local potentials, A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, *J. Chem. Phys.* **127**, 084113 (2007).

304. Assessment of long-range corrected functionals performance for n -> π^{*} transitions in organic dyes, D. Jacquemin, E. A. Perpete, O. A. Vydrov, G. E. Scuseria, and C. Adamo, *J. Chem. Phys.* **127**, 094102 (2007).

305. One-parameter optimization of a nonempirical meta-generalized gradient approximation for the exchange-correlation energy, J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria, *Phys. Rev.* **A 76**, 042506 (2007).

306. Exchange and correlation in open systems of fluctuating electron number, J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov, and J. Tao, *Phys. Rev.* **A 76**, 040501(R) (2007).

307. Efficient evaluation of analytic energy frequencies in hybrid density functional calculations of periodic non-conducting systems, A. F. Izmaylov and G. E. Scuseria, *J. Chem. Phys.* **127**, 144106 (2007).

308. Local hybrid functionals based on density matrix products, B. G. Janesko and G. E. Scuseria, *J. Chem. Phys.* **127**, 164117 (2007).

309. Importance of spin-orbit effects on the isomerism path of Au_{3}: an *ab initio* study, A. A. Rusakov, E. Rykova, G. E. Scuseria, and A. Zaitsevskii, *J. Chem. Phys.* **127**, 164322 (2007).

310. Edge effects in finite elongated graphene nanoribbons, O. Hod, J. E. Peralta, and G. E. Scuseria, *Phys. Rev.* **B 76**, 233401 (2007).

311. On calculating a polymer’s enthalpy of formation with quantum chemical methods, E. N. Brothers, A. F. Izmaylov, A. A. Rusakov, and G. E. Scuseria, *J. Phys. Chem.* **B 111**, 13869-13872 (2007).

312. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals, T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, *J. Chem. Phys.* **127**, 221103 (2007).

313. Half-metallic graphene nanodots: A comprehensive first-principles theoretical study, O. Hod, V. Barone, and G. E. Scuseria, *Phys. Rev.* **B 77**, 035411 (2008).

314. TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids, D. Jacquemin, E. A. Perpete, G. E. Scuseria, I. Ciofini, and C. Adamo, *J. Chem. Theory Comput.* **4**, 123-135 (2008).

315. Exact-exchange energy density in the gauge of a semilocal density-functional approximation, J. Tao, V. N. Staroverov, G. E. Scuseria, and J. P. Perdew, *Phys. Rev.* **A 77**, 012509 (2008).

316. Analytically calculated polarizability of carbon nanotubes: Single Wall, co-axial, and bundled systems, E. N. Brothers, A. F. Izmaylov, G. E. Scuseria, and K. N. Kudin, *J. Phys. Chem.* **C 112**, 1396-1400 (2008).

317. Parameterized local hybrid functionals from density matrix similarity metrics, B. G. Janesko and G. E. Scuseria, J*. Chem. Phys.* **128**, 084111 (2008).

318. Restoring the density-gradient expansion for exchange in solids and surfaces, J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, *Phys. Rev. Lett.* **100**, 136406 (2008); erratum **102**, 039902 (2009).

319. Revisiting the nonlinear optical properties of polybutatriene and poly-diacetylene with density functional theory, E. A. Perpete, D. Jacquemin, C. Adamo, and G. E. Scuseria, *Chem. Phys. Lett.* **456**, 101-104 (2008).

320. Electronic structure of copper phthalocyanine: A comparative density functional theory study, N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, *J. Chem. Phys.*** 128**, 164107 (2008).

321. Analytical infrared intensities for periodic systems with local basis sets, A. F. Izmaylov and G. E. Scuseria, *Phys. Rev.* **B 77**, 165131 (2008).

322. Generalized gradient approximation model exchange holes for range-separated hybrids, T. M. Henderson, B. G. Janesko and G. E. Scuseria, J. Chem. Phys. **128**, 194105 (2008).

323. Is fullerene C_{60} large enough to host a multiply bonded dimetal? I. Infante, L. Gagliardi, and G. E. Scuseria, *J. Am.* *Chem. Soc.* **130**, 7459-7465 (2008).

324. Resolution of the identity atomic orbital Laplace transformed second order Moller-Plesset theory for nonconducting periodic systems, A. F. Izmaylov and G. E. Scuseria, *Phys. Chem. Chem. Phys.* **10**, 3421-3429 (2008).

325. Understanding and correcting the self-interaction error in the electrical response of hydrogen chains, A. Ruzsinszky, J. P. Perdew, G. I. Csonka, G. E. Scuseria, and O. A. Vydrov, *Phys. Rev.* **A 77**, 060502(R) (2008).

326. Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals, B. G. Janesko and G. E. Scuseria, *J. Chem. Phys.* **128**, 244112 (2008).

327. Accurate solid-state band gaps via screened hybrid electronic structure calculations, E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G. E. Scuseria, *J. Chem. Phys.* **129**, 011102 (2008).

328. A screened hybrid density functional study of metallic thorium carbide, I. S. Lim and G. E. Scuseria, *Chem. Phys. Lett.* **460**, 137-140 (2008).

329. Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock type exchange introduce excitonic effects?, A. F. Izmaylov and G. E. Scuseria, *J. Chem. Phys.* **129**, 034101 (2008).

330. Dispersion in the Mott insulator UO_{2}: A comparison of photoemission spectroscopy and screened hybrid density functional theory, L. E. Roy, T. Durakiewicz, R. L. Martin, J. E. Peralta, G. E. Scuseria, C. G. Olson, J. J. Joyce, and E. Guziewicz, *J. Comp. Chem.* **29**, 2288-2294 (2008).

331. Assessment of a middle-range hybrid functional, T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, *J. Chem. Theory Comp.* **4**, 1254-1262 (2008).

332. Hybrid functionals with local range separation, A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin, *J. Chem. Phys.* **129**, 124103 (2008).

333. Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybrids, B. G. Janesko, A. V. Krukau, and G. E. Scuseria, *J. Chem. Phys.* **129**, 124110 (2008).

334. Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies, C. S. Levin, J. Kundu, B. G. Janesko, G. E. Scuseria, R. M. Raphael, and N. J. Halas, *J. Phys. Chem.* **B 112**, 14168-14174 (2008).

335. Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities, C. A. Jimenez-Hoyos, B. G. Janesko and G. E. Scuseria, *Phys. Chem. Chem. Phys.* **10**, 6621 (2008).

336. Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes, D. Jacquemin, E. A. Perpète, G. E. Scuseria, I. Ciofini, and C. Adamo, *Chem. Phys. Lett.* **465**, 226-229 (2008).

337. Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems, P. Rivero, I. P. R. Moreira, F. Illas, and G. E. Scuseria, J. Chem. Phys. **129**, 184110 (2008).

338. C_{60} Buckminsterfullerene high yields unraveled, R. F. Curl, M. K. Lee, and G. E. Scuseria, *J. Phys. Chem.* **A 112**, 11951-11955 (2008).

339. Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction, J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria, *Phys. Rev.* **A 78**, 052513 (2008).

340. Half-metallic zigzag carbon nanotube dots, O. Hod and G. E. Scuseria, *ACS Nano* **2**, 2243-2249 (2008).

341. Range separation and local hybridization in density functional theory, T. M. Henderson, B. G. Janesko, and G. E. Scuseria, *J. Phys. Chem.* **A 112**, 12530-12542 (2008) (Centennial Feature Article).

342. Observing metal-catalyzed chemical reactions *in situ* using surface-enhanced Raman spectroscopy on Pd-Au nanoshells, K. N. Heck, B. G. Janesko, G. E. Scuseria, N. J. Halas, and M. S. Wong, *J. Am. Chem. Soc.* **130**, 16592-16600 (2008).

343. Reply to Comment on “Restoring the density-gradient expansion for exchange in solids and surfaces”, J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, *Phys. Rev. Lett.* **101**, 239702 (2008).

344. The ground state correlation energy of the Random Phase Approximation from a ring Coupled Cluster Doubles approach, G. E. Scuseria, T. M. Henderson, and D. C. Sorensen, *J. Chem. Phys.* **129**, 231101 (2008).

345. Enhanced enthalpies of formation from density functional theory through molecular reference states, E. N. Brothers and G. E. Scuseria, *J. Phys. Chem.* **A 112**, 13706–13711 (2008).

346. Screened hybrid density functionals for solid-state chemistry and physics, B. G. Janesko, T. M. Henderson, and G. E. Scuseria, *Phys. Chem. Chem. Phys.* **11**, 443-454 (2009).

347. Long-range-corrected hybrids including random phase approximation correlation, B. G. Janesko, T. M. Henderson, and G. E. Scuseria, *J. Chem. Phys.* **130**, 081105 (2009).

348. Local exchange potentials for electronic structure calculations, E. Cances, G. Stoltz, G. E. Scuseria, V. N. Staroverov, and E. R. Davidson, *MathS in Action* **2**, 1-42 (2009).

349. Long-range corrected hybrids based on a new model exchange hole, E. Weintraub, T. M. Henderson, and G. E. Scuseria, *J. Chem. Theory Comp*. **5**, 754-762 (2009).

350. Regularized gradient expansion for atoms, molecules and solids, A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, *J. Chem. Theory Comp.* **5**, 763-769 (2009).

351. Locally range separated hybrids as linear combinations of local hybrids, T. M. Henderson, B. G. Janesko, G. E. Scuseria, and A. Savin, *Int. J. Quantum Chem.* **109**, 2023-2032 (2009).

352. Molecule-surface orientational averaging in surface enhanced Raman optical activity spectroscopy, B. G. Janesko and G. E. Scuseria, *J. Phys. Chem.* **C 113**, 9445-9449 (2009).

353. Assessment of a density functional with full exact exchange and balanced nonlocality of correlation, C. A. Jimenez-Hoyos, B. G. Janesko, G. E. Scuseria, V. N. Staroverov, and J. P. Perdew, *Mol. Phys*. **107**, 1077-1088 (2009) (Schaefer Issue).

354. Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals, P. Rivero, I. P. R. Moreira, G. E. Scuseria and F. Illas, *Phys. Rev.* **B 79**, 245129 (2009).

355. Electromechanical properties of suspended grapheme nanoribbons, O. Hod and G. E. Scuseria, *Nano Lett.* **9**, 2619-2622 (2009).

356. Long-range corrected hybrid functionals including random phase approximation correlation: Application to noncovalent interactions, B. G. Janesko, T. M. Henderson, and G. E. Scuseria, *J. Chem. Phys.* **131**, 034110 (2009); erratum **133**, 179901 (2010).

357. Can short-range hybrids describe long-range properties? T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, *J. Chem. Phys.* **131**, 044108 (2009).

358. Adenine- and adenosine monophosphate (AMP)- gold binding interactions studied by surface enhanced Raman and infrared spectroscopies, J. Kundu, O. Neumann, B. G. Janesko, D. Zhang, S. Lal, A. Barhoumi, G. E. Scuseria, and N. J. Halas, *J. Phys. Chem.* **C** **113**, 14390-14397 (2009).

359. Strong correlations via constrained-pairing mean-field theory, T. Tsuchimochi and G. E. Scuseria, *J. Chem. Phys.* **131**, 121102 (2009).

360. The role of the reference state in long-range random phase approximation correlation, B. G. Janesko and G. E. Scuseria, *J. Chem. Phys.* **131**, 154106 (2009).

361. Local hybrids as a perturbation to global hybrid functionals, R. Haunschild, B. G. Janesko, and G. E. Scuseria, *J. Chem. Phys.* **131**, 154112 (2009).

362. Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts, C. A. Jimenez-Hoyos, B. G. Janesko, and G. E. Scuseria, *J. Phys. Chem*. **A 113**, 11742-11749 (2009) (Walter Thiel Festschrift).

363. Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals, B. G. Janesko and G. E. Scuseria, *Phys. Chem. Chem. Phys.* **11**, 9677-9686 (2009).

364. Constrained-Pairing Mean-Field Theory. II. Exact treatment of dissociations to non-degenerate orbitals, G. E. Scuseria and T. Tsuchimochi, *J. Chem. Phys.* **131**, 164119 (2009).

365. Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets, J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele, and J. Hutter, *Phys. Rev.* **B 80**, 174114 (2009).

366. Constrained-Pairing Mean-Field Theory. III. Inclusion of density functional exchange and correlation effects via alternative densities, T. Tsuchimochi, G. E. Scuseria, and A. Savin, *J. Chem. Phys.* **132**, 024111 (2010).

367. Hybrid functionals including random phase approximation correlation and second-order screened exchange, J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Grüneis, and G. Kresse, *J. Chem. Phys.* **132**, 094103 (2010); erratum **133**, 179902 (2010).

368. Range-separated local hybrids, R. Haunschild and G. E. Scuseria, *J. Chem. Phys.* **132**, 224106 (2010).

369. Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems, A. F. Izmaylov and G. E. Scuseria, Chapter 1 in *Accurate Condensed-Phase Quantum Chemistry*, F. R. Manby (Editor), Taylor and Francis "*Computation in Chemistry*" Series, 2010.

370. Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory, T. Tsuchimochi, T. M. Henderson, G. E. Scuseria, and A. Savin, *J. Chem. Phys.* **133**, 134108 (2010).

371. Many-electron self-interaction and spin polarization errors in local hybrid density functionals, R. Haunschild, T. M. Henderson, C. A. Jimenez-Hoyos and G. E. Scuseria, *J. Chem. Phys.* **133**, 134116 (2010).

372. ROHF theory made simple, T. Tsuchimochi and G. E. Scuseria, *J. Chem. Phys.* **133**, 141102 (2010).

373. The connection between self-interaction and static correlation: A random phase approximation perspective, T. M. Henderson and G. E. Scuseria, *Mol. Phys.* **108**, 2511-2517 (2010).

374. Constrained active space unrestricted mean-field methods for controlling spin contamination, T. Tsuchimochi and G. E. Scuseria, *J. Chem. Phys.* **134**, 064101 (2011).

375. Accurate treatment of solids with the HSE screened hybrid, T. M. Henderson, J. Paier, and G. E. Scuseria, *Phys. Status Solidi* **B 248**, 767-774 (2011).

376. Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional, V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria, *Acc. Chem. Res.* **44**, 269-279 (2011).

377. Screened Hybrid and Self-Consistent GW Calculations of Magnesium/Cadmium Indium Sulfide Materials, M. J. Lucero, I. Aguilera, P. Palacios, C. V. Diaconu, P. Wahnon, and G. E. Scuseria, *Phys. Rev.* **B** **83**, 205128 (2011).

378. Role of non-local exchange in molecular crystals: the case of two proton-ordered structures of ice, F. Labat, C. Pouchan, C. Adamo, and G. E. Scuseria, *J. Comp. Chem.* **32**, 2177-2185 (2011)**.**

379. Constrained-pairing mean-field theory. V. Triplet pairing formalism, J. K. Ellis, C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria, *J. Chem. Phys.* **135**, 034112 (2011).

380. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy, L. Bytautas, T. M. Henderson, C. A. Jimenez-Hoyos, J. K. Ellis, and G. E. Scuseria, *J. Chem. Phys.* **135**, 044119 (2011).

381. Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation, R. M. Irelan, T. M. Henderson, and G. E. Scuseria, *J. Chem. Phys.* **135**, 094105 (2011).

382.
Generalized Hartree-Fock description of molecular dissociation, C. A.
Jimenez-Hoyos, T. M. Henderson, and G. E. Scuseria,* J.Chem. Theory Comput. ***7, **2667–2674 (2011).

383. Accurate modeling of the cubic and antiferrodistortive phases of SrTiO_{3} with screened hybrid density functional theory, F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria, *Phys. Rev. ***B 84**, 115122 (2011).

384. Projected quasiparticle theory for molecular electronic structure, G. E. Scuseria, C. A. Jimenez-Hoyos, T. M. Henderson, J. K. Ellis, and K. Samanta, *J. Chem. Phys.* **135**, 124108 (2011).

385. Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm, B. K. Clark, M. A. Morales, J. McMinis, J. Kim, and G. E. Scuseria, *J. Chem. Phys.* **135**, 244105 (2011).

386. The indirect to direct band gap transition in multilayered MoS_{2} as predicted by screened hybrid density functional theory, J. K. Ellis, M. J. Lucero, and G. E. Scuseria, *App. Phys. Lett.* **99**, 261908 (2011).

387. Accurate
potential energy curve for B_{2}. Ab
initio elucidation of the experimentally elusive ground state
rotation-vibration spectrum, L. Bytautas, N. Matsunaga, G. E. Scuseria, and K.
Ruedenberg, *J. Phys. Chem.* **A 116**, 1717 (2012).

388.
Improved semiconductor lattice parameters and band gaps from a middle-range
screened hybrid exchange functional, M. J. Lucero, T. M. Henderson, and G. E.
Scuseria, *J. Phys. Condens. Matt.* **24**, 145504
(2012).

389.
Assessment of correlation energies based on the random phase
approximation, J. Paier, X. Ren, P. Rinke, G. E. Scuseria, A.
Gruneis, G. Kresse, and M. Scheffler, *New
J. Phys.*
**14**,
043002 (2012).

390.
Projected Hartree-Fock Theory, C. A. Jimenez-Hoyos, T. M. Henderson,
T. Tsuchimochi, and G. E. Scuseria, *J.
Chem. Phys.*
**136**,
164109 (2012).

391.
Hyper-generalized-gradient functionals constructed from the
Oxford bound: Implementation via local hybrids and
thermochemical assessment,
R. Haunschild,
M. M. Odashima, G. E. Scuseria, J. P. Perdew, and K. Capelle, *J. Chem.
Phys.* **136**, 184102 (2012).

392. Symmetry-projected
variational approach for ground and excited states of the two-dimensional
Hubbard model,
R. Rodrıguez-Guzman, K. W. Schmid, C. A. Jimenez-Hoyos, and
G. E. Scuseria, *Phys. Rev. ***B**
**85**, 245130 (2012).

393.
Multi-determinant wave functions in quantum Monte Carlo,
M. A. Morales, J. McMinis, B. K. Clark, J. Kim, and
G. E. Scuseria, *J. Chem. Theory Comput*.
**8**, 2181 (2012).

394.
Comparison of self consistent field convergence acceleration techniques,
A. J. Garza and G. E. Scuseria,
*J. Chem. Phys*. **137**, 054110 (2012)

395.
Effect of spin-orbit coupling on the actinide dioxides AnO_{2}
(An =3D Th, Pa, U,Np, Pu, and Am): A screened hybrid density functional study,
X.-D. Wen, R. L. Martin, L. E. Roy, G. E. Scuseria, S. P. Rudin, E. R. Batista,
T. M. McCleskey, B. L. Scott, E. Bauer, J. J. Joyce, and T. Durakiewicz,
*J. Chem. Phys*. **137**, 154707 (2012).

396.
N-electron Slater determinants from nonunitary canonical transformations of fermion operators,
C. A. Jimenez-Hoyos, R. Rodriguez-Guzman, and G. E. Scuseria,
*Phys. Rev*. ** A**86, 052102 (2012).

397.
Rotational rehybridization and the high temperature phase of UC_{2},
X.-D. Wen, S. P. Rudin, E. R. Batista, D. L. Clark, G. E. Scuseria, and R. L. Martin,
*Inorg. Chem*. **51**, 12650-12659 (2012).

398.
Exploring copper oxide cores using Projected Hartree-Fock theory,
K. Samanta, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*J. Chem. Theory Comput*. **8**, 4944-4949 (2012).

399.
Insensitivity of revTPSSh towards its parameters,
R. Haunschild, J. P. Perdew, and G. E. Scuseria, *J. Chem. Phys*. **137**, 224104 (2012).

400.
Screened hybrid and DFT + U studies of the structural, electronic, and optical
properties of U_{3}O_{8},
X.-D. Wen, R. L. Martin, G. E. Scuseria, S. P. Rudin, E. R. Batista, and A. K. Burrell,
*J. Phys. Cond. Matt*. **25**, 025501 (2013).

401.
Optical band gap of NpO_{2} and PuO_{2} from optical absorbance of epitaxial films,
T. M. McCleskey, E. Bauer, Q. X. Jia, A. K. Burrell, B. L. Scott, S. D. Conradson, A. Mueller,
L. Roy, X. D. Wen, G. E. Scuseria, and R. L. Martin,
*J. Appl. Phys*. **113**, 013515 (2013).

402.
Structural phase transitions of the metal oxide perovskites SrTiO_{3},
LaAlO_{3}, and LaTiO_{3} studied with a screened hybrid functional,
F. El-Mellouhi, E. N. Brothers, M. J. Lucero, I. W. Bulik, and G. E. Scuseria, *Phys. Rev*. **B 87**, 035107 (2013).

403.
Noncollinear density functional theory having proper invariance and local torque properties,
I. W. Bulik, G. Scalmani, M. J. Frisch, and G. E. Scuseria, *Phys. Rev. ***B 87**, 035117 (2013).

404.
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the
kinetic-energy-density dependence, J. Sun, R. Haunschild, B. Xiao, I. W. Bulik,
G. E. Scuseria, and J. P. Perdew, *J. Chem. Phys.* **138**, 044113 (2013).

**405.**
Density functional theory studies of the electronic structure of solid state actinide oxides**, **
X.-D. Wen, R. L. Martin, T. M. Henderson, and G. E. Scuseria, *Chem. Rev.
***113**, 1063-1096 (2013). DOI: 10.1021/cr300374y

**406.**
Neutral defects in SrTiO_{3} studied with screened hybrid density functional theory,
F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria, *J. Phys. Cond. Matt.* **25**, 135501
(2013).

**407.**
Capturing static and dynamic correlations by a combination of projected Hartree-Fock and
density functional theories, A. J. Garza, C. A. Jiménez-Hoyos and G. E. Scuseria,
*J. Chem. Phys*. **138**, 134102 (2013).

408.
Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic
materials**,** A. J. Garza, G. E. Scuseria, S. B. Khan, and A. M. Asiri,
*Chem. Phys. Lett.* **575**, 122-125 (2013).

409.
Multi-reference symmetry-projected variational approaches for ground and excited states of the
one-dimensional Hubbard model, R. R. Rodriguez-Guzman, C. A. Jimenez-Hoyos, R. Schutski, and G. E. Scuseria,
*Phys. Rev*.
**B 87**, 235129 (2013).

**410.**
Performance of density functional theory in computing non-resonant vibrational (hyper)polarizabilities,
I. W. Bulik, R. Zalesny, W. Bartkowiak, J. M. Luis, B. Kirtman, G. E. Scuseria, A. Avramopoulos, H. Reis, and M. G.
Papadopoulos,
*J. Comp. Chem*.
**34**, 1775-1784 (2013).

** 411.**
A screened hybrid DFT study of actinide oxides, nitrides, and carbides, X.-D. Wen, R. L. Martin, G. E.
Scuseria, S. P. Rudin, E. R. Batista,
*J. Phys. Chem*. **C 117**, 13122-13128 (2013).

** 412.**
On pair functions for strong correlations, J. K. Ellis, R. L. Martin,
and G. E. Scuseria,
*J. Chem. Theory Comput*. ** 9**, 2857-2869 (2013).

**413.**
Renormalized second-order perturbation theory for the electron correlation energy: Concept,
implementation, and benchmarks, X. Ren, P. Rinke, G. E. Scuseria, and M. Scheffler, *Phys. Rev*.
**B 88**, 035120 (2013).

**414.**
Composite boson mapping for lattice boson systems, D. Huerga, J. Dukelsky, and G. E. Scuseria,
* Phys. Rev. Lett.*
** 111**, 045701 (2013).

**415.**
Nonlinear optical properties of DPO and DMPO: A theoretical and computational study,
A. J. Garza, O. I. Osman, G. E. Scuseria, N. A. Wazzan, S. B. Khan, and A. M. Asiri,
*Theor. Chem. Acc.* **132**, 1384 (2013).

**416.**
Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by
projected Hartree-Fock theory, P. Rivero, C. A. Jiménez-Hoyos and G. E. Scuseria,
*J. Phys. Chem*. **B 117** 12750-12758 (2013).

**417.**
Predicting singlet-triplet energy splittings with projected Hartree-Fock methods,
P. Rivero, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*J. Phys. Chem.*** A 117**, 8073-8080 (2013).

**418.**
Density functionals that recognize covalent, metallic, and weak bonds,
J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G. I. Csonka, G. E. Scuseria, and J. P. Perdew,
*Phys. Rev. Lett.* **111**, 106401 (2013).

**419.**
Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory,
G. E. Scuseria, T. M. Henderson, and I. W. Bulik,
*J. Chem. Phys.* **139**, 104113 (2013).

**420.**
Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals,
A. A. Rusakov, M. J. Frisch, and G. E. Scuseria,
*J. Chem. Phys.* **139**, 114110 (2013).

**421.**
Photochromic and nonlinear optical properties of fulgides: A density functional theory study,
A. J. Garza, O. I. Osman, N. A. Wazzan, S. B. Khan, G. E. Scuseria, and A. M. Asiri,
*Comp. Theor. Chem.*** 1022**, 82-85 (2013).

**422.**
Using catalytic and surface-enhanced Raman spectroscopy-active gold nanoshells to understand the
role of basicity in glycerol oxidation, K. N. Heck, B. G. Janesko, G. E. Scuseria, N. J. Halas, M. S. Wong,
*ACS Catalysis* **3**, 2430-2435 (2013).

**423.**
Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration,
Y. Cui, I. W. Bulik, C. A. Jiménez-Hoyos, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.*** 139**, 154107 (2013).

**424.**
Testing density functionals for structural phase transitions of solids under pressure: Si, SiO_{2} and Zr,
B. Xiao, J. Sun, A. Ruzsinszky, J. Feng, R. Haunschild, G. E. Scuseria and J. P. Perdew,
*Phys. Rev. * **B** **88**, 184103 (2013).

**425.**
Multi-component symmetry-projected approach for molecular ground state correlations,
C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán and G. E. Scuseria,
*J. Chem. Phys.* **139**, 204102 (2013).

**426.**
Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO_{3},
F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria,
*Phys. Rev. * **B** **88**, 214102 (2013).

**427.**
Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations,
C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán and G. E. Scuseria,
*J. Chem. Phys.* **139**, 224110 (2013).

**428.**
Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock,
T. M. Henderson and G. E. Scuseria,
*J. Chem. Phys.* **139**, 234113 (2013).

**429.**
Potential energy curves for Mo_{2}: Multi-component symmetry projected Hartree-Fock methods and beyond,
L. Bytautas, C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, and G. E. Scuseria,
*Mol. Phys.* ** 112 **, 1938 (2014).

**430.**
Density matrix embedding theory from broken symmetry mean fields,
I. W. Bulik, G. E. Scuseria, and J. Dukelsky,
*Phys. Rev.* **B 89**, 035140 (2014).

**431.**
Stability of Hemi-Bonded versus Proton-Transferred Structures of (H2O)^{+}_{2}, (H2S)^{+}_{2} and (H2Se)^{+}_{2}
studied with Projected Hartree-Fock Methods,
T. Stein, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*J. Phys. Chem.* **A** (2014).

**432.**
The isotropic molecular polarizabilities of single methyl-branched alkanes in the terahertz range,
D. V. Nickel, A. J. Garza, G. E. Scuseria, and D. M. Mittleman,
*Chem. Phys. Lett.* **592**, 292-296 (2014).

**433.**
A Computational Study of the Nonlinear Optical Properties of Carbazole Derivatives: Theory Refines Experiment,
A. J. Garza, O. I. Osman, N. A. Wazzan, S. B. Khan, A. M. Asiri, and G. E. Scuseria,
*Theor. Chem. Acc.* **133**, 1458 (2014).

**434.**
Coupled cluster channels in the homogeneous electron gas,
J. J. Shepherd, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **140**, 124101 (2014).

**435.**
Symmetry-projected wavefunctions in Quantum Monte Carlo calculations,
H. Shi, C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, G. E. Scuseria, and S. Zhang,
*Phys. Rev.* **B 89**, 125129 (2014).

**436.**
Range Separated Brueckner Coupled Cluster Doubles Theory,
J. J. Shepherd, T. M. Henderson, and G. E. Scuseria,
*Phys. Rev. Lett.* **112**, 133002 (2014).

**437.**
Quasiparticle coupled cluster theory for pairing interactions,
T. M. Henderson, G. E. Scuseria, J. Dukelsky, A. Signoracci, and T. Duguet,
*Phys. Rev.* **C 89**, 054305 (2014).

**438.**
Multi-reference symmetry-projected variational approximation for ground states of the doped one-dimensional Hubbard model,
R. R. Rodríguez-Guzmán, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*Phys Rev.* **B 89**, 195109 (2014).

**439.**
Analytic energy gradient for the projected Hartree-Fock method,
R. Schutski, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*J. Chem. Phys.* **140**, 204101 (2014).

**440.**
Seniority zero pair coupled cluster doubles theory,
T. Stein, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **140**, 214113 (2014).

**441.**
Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories,
A. J. Garza, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*J. Chem. Phys.* **140**, 244102 (2014).

**442.**
Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone
derivatives via long-range corrected hybrid functionals,
A. J. Garza, O. I. Osman, N. A. Wazzan, S. B. Khan, A. M. Asiri, and G. E. Scuseria,
*Mol. Phys.* **112**, 3165-3172 (2014).

**443.**
Electron correlation in solids via density embedding theory, I. W. Bulik, W. Chen, and G. E. Scuseria,
*J. Chem. Phys.* **141** 054113 (2014).

**444.**
Composite fermion-boson mapping for fermionic lattice models,
J. Zhao, C. A. Jiménez-Hoyos, G. E. Scuseria, D. Huerga, J. Dukelsky, S. M. A. Rombouts, and G. Ortiz,
*J. Phys.: Condens. Matt.* **26**, 455601 (2014).

**445.**
Polyradical character and spin frustration in fullerene molecules:
An *ab initio* non-collinear Hartree-Fock study,
C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, and G. E. Scuseria,
*J. Phys. Chem.* **A 118**, 9925-9940 (2014).

**446.**
The sign problem in full configuration interaction quantum Monte Carlo:
Linear and sub-linear representation regimes for the exact wave function,
J. J. Shepherd, G. E. Scuseria, and J. S. Spencer,
*Phys. Rev.* **B 90**, 155130 (2014).

**447.**
Variational description of the ground state of the repulsive two-dimensional Hubbard model
in terms of non-orthogonal symmetry-projected Slater determinants,
R. R. Rodríguez-Guzmán, C. A. Jiménez-Hoyos, and G. E. Scuseria,
*Phys. Rev.* **B 90**, 195110 (2014).

**448.**
Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge transfer compounds?
A. J. Garza, N. A. Wazzan, A. M. Asiri, and G. E. Scuseria,
*J. Phys. Chem.* **A 118**, 11787-11796 (2014).

**449.**
Seniority-based coupled cluster theory,
T. M. Henderson, I. W. Bulik, T. Stein, and G. E. Scuseria,
*J. Chem. Phys.* **141**, 244104 (2014).

**450.**
Van der Waals coefficients beyond the classical shell model,
J. Tao, Y. Fang, P. Hao, G. E. Scuseria, B. Xiao, A. Ruzsinszky, andJ. P. Perdew,
*J. Chem. Phys.* **142**, 024312 (2015).

**451.**
Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities?
A. J. Garza, O. I. Osman, A. M. Asiri, and G. E. Scuseria,
*J. Phys. Chem. B* **119**, 1202-1212 (2015).

**452.**
Lie algebraic similarity transformed Hamiltonians for lattice model systems,
J. Wahlen-Strothman, C. A. Jiménez-Hoyos, T. M. Henderson, and G. E. Scuseria,
*Phys. Rev. B.* **91** , 041114(R) (2015). **arXiv**

**453.**
Synergy between pair coupled cluster doubles and pair density functional theory,
A. J. Garza, I. W. Bulik, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **142**, 044109 (2015).

**454.**
On the equivalence of LIST and DIIS methods for convergence acceleration, A. J. Garza and G. E. Scuseria,
*J. Chem. Phys.* **142**, 164104 (2015). **arXiv**

**455.**
Pair extended coupled cluster doubles, T. M. Henderson, I. W. Bulik, and G. E. Scuseria,
*J. Chem. Phys. * **142**, 214166 (2015). **arXiv**

**456.**
Can single-reference coupled cluster theory describe static correlation?, I. W. Bulik, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Theory Comput. * **11**, 3171 (2015). **arXiv**

**457.**
Cluster-based mean-field and perturbative description of strongly correlated fermion systems. Application to the one- and two-dimensional Hubbard model, C. A. Jiménez-Hoyos and G. E. Scuseria,
*Phys. Rev. B.* **92**, 085101 (2015). **arXiv**

**458.**
Magnetization dynamics from time-dependent non-collinear spin density functional theory calculations, J. E. Peralta, O. Hod, and G. E. Scuseria,
*J. Chem. Theory Comput. * **11**, 3661-3668 (2015).

**459.**
Range separated hybrids of pair coupled cluster doubles and density functionals, A. J. Garza, I. W. Bulik, T. M. Henderson, and G. E. Scuseria,
*Phys. Chem. Chem. Phys. * **17**, 22412-22422 (2015).

**460.**
Seniority number description of potential energy surfaces: symmetric dissociation of water and beryllium-dimer, L. Bytautas, G. E. Scuseria, and K. Ruedenberg,
*J. Chem. Phys.* **143**, 094105 (2015).

**461.**
Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms, J. P. F. LeBlanc, A. E. Antipov, F. Becca, I. W. Bulik, G. K.-L. Chan, C. M. Chung, Y. Deng, M. Ferrero, T. M. Henderson, C. A. Jimenez-Hoyos, E. Kozik, X.-W. Liu, A. J. Millis, N. V. Prokof'ev, M. Qin, G. E. Scuseria, H. Shi, B. V. Svistunov, L. F. Tocchio, I. S. Tupitsyn, S. R. White, S. Zhang, B.-X. Zheng, Z. Zhu, and E. Gull,
*Phys. Rev. X* **5**, 041041 (2015). **arXiv**

**462.**
Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals, A. J. Garza, A. G. Sousa Alencar, and G. E. Scuseria,
*J. Chem. Phys.* **143**, 244106 (2015).

**463.**
Graphene Nanoribbons-Based Ultra-Sensitive Chemical Detectors, D. Krepel, J. E. Peralta, G. E. Scuseria, and O. Hod,
*J. Phys. Chem. * **C 120**, 3791 (2016).

**464 .**
Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction, J. J. Shepherd, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **144** 094112 (2016).

**465 .**
Polynomial Similarity Transformation Theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian, M. Degroote, T. M. Henderson, J. Zhao, J. Dukelsky, and G. E. Scuseria,
*Phys. Rev. * **B 93**,125124 (2016).

**466.**
The Two Pillars: Density and Spin-Density Functional Theories, A. J. Garza, G. E. Scuseria, A. Ruzsinszky, J. Sun, and J. P. Perdew,
*Mol. Phys. * 114 , 928-931 (2016).

**467.**
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions, A. J. Garza, I. W. Bulik, A. G. Sousa Alencar, J. Sun, J. P. Perdew, and G. E. Scuseria,
*Mol. Phys. * 114 , 997-1018 (2016).

**468.**
Intensive Atomization Energy: Re-Thinking a Metric for Electronic-Structure Methods, J. P. Perdew, Jianwei Sun, A. J. Garza, and G. E. Scuseria,
*Zeitschrift für Physikalische Chemie***230**, 737-742 (2016).

**469.**
Singlet-paired Coupled Cluster theory for open shells, J. A. Gomez, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **144**, 244117 (2016).

**470.**
Projected Hartree Fock Theory as a Polynomial Similarity Transformation Theory of Single Excitations, Y. Qiu, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **145**, 111102 (2016).

**471.**
Blind test of density-functional-based methods on intermolecular interaction energies, D. E. Taylor, J. G. Angyan, G. Galli, Cui Zhang, F. Gygi, K. Hirao, J. W. Song, K. Rahul, O. A. von Lilienfeld, R. Podeszwa, I. W. Bulik, T. M. Henderson, G. E. Scuseria, J. Toulouse, R. Peverati, D. Truhlar, and K. Szalewicz,
*J. Chem. Phys.* **145**, 124105 (2016).

**472.**
Recoupling the singlet- and triplet-pairing channels in single-reference Coupled Cluster theory, J. A. Gomez, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **145**, 134103 (2016).

**473.**
Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian, J. Wahlen-Strothman and G. E. Scuseria,
*J. Phys. Condens. Matt.* **28**, 485502(2016)

**474.**
Predicting band gaps with hybrid density functionals, A. J. Garza and G. E. Scuseria,
*J. Phys. Chem. Lett.* **7**, 4165-4170 (2016).

**475.**
Ring-locking enables selective anhydrosugar synthesis from carbohydrate pyrolysis, Li Chen, Jin-mo Zhao, S. Pradhan, B. E. Brinson, G. E. Scuseria, Z. Conrad Zhang, M. S. Wong,
*Green Chem.* **18**, 5438-5447 (2016).

**476.**
Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes, Y. Mo, G. Tian, R. Car, V. N. Staroverov, G. E. Scuseria, and J. Tao,
*J. Chem. Phys.* **145**, 234106 (2016).

**477.**
Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces, Y. Mo, R. Car, V. N. Staroverov, G. E. Scuseria, and J. Tao,
*Phys. Rev. B * **95**, 035118 (2017).

**478.**
Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian, J. M. Wahlen-Strothman, T. M. Henderson, M. R. Hermes, M. Degroote, Y. Qiu, J. Zhao, J. Dukelsky, and G. E. Scuseria,
*J. Chem. Phys.* ** 146**, 054110 (2017).

**479.**
Semilocal exchange hole with an application to range-separated density functionals, J. Tao, I. W. Bulik, and G. E. Scuseria,
*Phys. Rev. B.* **95**, 125115 (2017).

**480.**
Understanding band gaps of solids in generalized Kohn-Sham Theory,
* Proc. Nat. Acad. Sci.* **114**, 2801 (2017).

**481.**
Attenuated coupled cluster: A heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory, J. A. Gomez, T. M. Henderson, and G. E. Scuseria,
*Mol. Phys.* **115**, 2673-2683 (2017).

**482.**
Projected Hartree-Fock as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory, Y. Qiu, T. M. Henderson, and G. E. Scuseria, * J. Chem. Phys.* ** 146 **, 184105 (2017).

**483.**
Combining symmetry collective states with coupled cluster theory: Lessons from the Agassi model Hamiltonian, M. R. Hermes, J. Dukelsky, and G. E. Scuseria, * Phys. Rev. * ** C 95 **, 064306 (2017).

**484.**
Spin-projected generalized Hartree-Fock as a polynomial of particle-hole excitations, T. M. Henderson and G. E. Scuseria, *Phys. Rev.* ** A 96 **, 022506 (2017).

**485.**
Projected coupled cluster theory, Y. Qiu, T. M. Henderson, J. Zhao, and G. E. Scuseria, * J. Chem. Phys. * ** 147 **, 064111 (2017).

**486.**
Spin polynomial similarity transformation theory for repulsive Hamiltonians: Interpolating between coupled cluster and spin-projected unrestricted Hartree-Fock, J. A. Gomez, M. Degroote, J. Zhao, Y. Qiu, and G. E. Scuseria, * Phys. Chem. Chem. Phys. * **19**, 22385-22394 (2017).

**487.**
Electronic Structure and Properties of Berkelium Iodates, M. A. Silver, S. K. Cary, A. J. Garza, R. E. Baumbach, A. A. Arico, G. A. Galmin, K.-W. Chen, J. A. Johnson, J. C. Wang, R. J. Clark, A. Chemey, T. M. Eaton, M. L. Marsh, K. Seidler, S. S. Galley, L. van de Burgt, A. L. Gray, D. E. Hobart, K. Hanson, S. M. Van Cleve, F. Gendron, J. Autschbach, G. E. Scuseria, L. Maron, M. Speldrich, P. Kögerler, C. Celis-Barros, D. Páez-Hernández, R. Arratia-Pérez, M. Ruf, T. E. Albrecht-Schmitt,
* J. Am. Chem. Soc. * ** 139**, 13361-13375 (2017).

**488.**
Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods, M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jimenez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof'ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid, and S. Zhang, * Phys. Rev.* ** X 7**, 031059 (2017).

**489.**
Tensor-structured coupled cluster theory, R. Schutski, J. Zhao, T. M. Henderson, and G. E. Scuseria, *J. Chem. Phys.*** 147**, 184113 (2017).

**491.**
Hartree-Fock symmetry breaking around conical intersections, L. C. Jake, T. M. Henderson, and G. E. Scuseria, *J. Chem. Phys.* **148**, 024109 (2018).

**492.**
On the difference between variational and unitary coupled cluster theories, G. Harsha, T. Shiozaki, and G. E. Scuseria, *J. Chem. Phys.* **148**, 044107 (2018).

**493.**
On the magnetic structure of density matrices, T. M. Henderson, C. A. Jimenez-Hoyos, and G. E. Scuseria, *J. Chem. Theory Comput.* **14**, 649 (2018).

** 494.**
Projected Coupled Cluster Theory: Optimization of cluster amplitudes in the presence of symmetry projection, Y. Qiu, J. Zhao, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **149**, 164108 (2018).

** 495.**
Tensor-decomposition techniques for ab initio nuclear structure calculations: From chiral nuclear potentials to ground-state energies, A. Tichai, R. Schutski, G. E. Scuseria, and T. Duguet,
*Phys. Rev. C* **99**, 034320 (2019).

** 496.**
Particle-number projected Bogoliubov coupled cluster theory. Application to the pairing Hamiltonian, Y. Qiu, T. M. Henderson, T. Duguet, and G. E. Scuseria,
*Phys. Rev. C* **99**, 044301 (2019).

** 497.**
Polynomial-Product States: A Symmetry-Projection-Based Factorization of the Full Coupled Cluster Wavefunction in Terms of Polynomials of Double Excitations, J. A. Gomez, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **150**, 144108 (2019).

** 498.**
Thermofield Theory for Finite-Temperature Quantum Chemistry, G. Harsha, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **150**, 154109 (2019).

** 499.**
Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells, J. A. Gomez, M. Molla, A. J. Garza, T. M. Henderson and G. E. Scuseria,
*Mol. Phys.* (2019)

** 500.**
Geminal-based configuration interaction, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **151**, 051101 (2019)
[**arXiv**]

** 501.**
Thermofield Theory for Finite-Temperature Coupled Cluster, G. Harsha, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Theory Comput. * **15**, 6127-6136 (2019)
[**arXiv**]

** 502.**
Efficient evaluation of AGP reduced density matrices, A. Khamoshi, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys. * **151**, 184103 (2019)
[**arXiv**]

** 503.**
Exact parameterization of fermionic wave function via unitary coupled cluster theory, F. A. Evangelista, G. K. L. Chan, and G. E. Scuseria,
*J. Chem. Phys.* **151**, 244112 (2019)
[**arXiv**]

**504.**
Correlating the antisymmetrized geminal power wave function,
T. M. Henderson and G. E. Scuseria,
*J. Chem. Phys.* **153**, 084111 (2020)
[**arXiv**]

**505.**
Wave function methods for canonical ensemble thermal averages in correlated many-electron systems,
G. Harsha, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Phys.* **153**, 124115 (2020)
[**arXiv**]

**506.**
Geminal replacement models based on AGP,
R. Dutta, T. M. Henderson, and G. E. Scuseria,
*J. Chem. Theory Comput.* 2020, **16**, 6358-6367
[**arXiv**]

**507.**
Correlating AGP on a quantum computer,
A. Khamoshi, F. A. Evangelista, and G. E. Scuseria,
*Quantum Sci. Technol.* **6** (2021), 014004
[**arXiv**]

**508.**
Exploring non-linear correlators on AGP,
A. Khamoshi, G. P. Chen, T. M. Henderson, and G. E. Scuseria,
* J. Chem. Phys.* **154**, 074113 (2021)
[**arXiv**]

**509.**
Construction of linearly independent non-orthogonal AGP states,
R. Dutta, G. P. Chen, T. M. Henderson, and G. E. Scuseria,
* J. Chem. Phys.* **154**, 114112 (2021)
[**arXiv**]

**510.**
Advancing Solid-State Band Gap Predictions,
G. E. Scuseria,
* Proc. Natl. Acad. Sci.* **118**, e2113648118 (2021)

**511.**
Thermal coupled cluster theory for SU(2) systems,
G. Harsha, Y. Xu, T. M. Henderson, and G. E. Scuseria,
* Phys. Rev. B* **105**, 045125 (2022)
[**arXiv**]

**512.**
A power series approximation in symmetry projected coupled cluster theory,
R. Song, T. M. Henderson, and G. E. Scuseria,
* J Chem. Phys.* **156**, 104105 (2022)
[**arXiv**]

**Preprints**

**1.**
On a dual representation of the Goldstone manifold,
C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, T. M. Henderson, and G. E. Scuseria,
[**arXiv**]

**2.**
A cluster-based mean-field, perturbative and coupled-cluster theory description of strongly correlated systems,
A. Papastathopoulos-Katsaros, C. A. Jiménez-Hoyos, T. M. Henderson, and G. E. Scuseria,
[**arXiv**]