May 23, 2008

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 ¹³C¹H 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 ¹⁵N-¹³C and ¹⁵N-¹H 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 H₂CN⁺: Explanation of the absence of fine structure in the microwave spectrum of interstelar H₂CN⁺, 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 N₂, 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 + H₂ -> 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 assesment 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 F₂O, 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 H₂CO -> H₂ + 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 (CH₃N): Theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine (CH₃NH₂), 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 assesment for the full coupled cluster method including all single, double, and triple excitations (CCSDT): The diatomics molecules LiH, Li₂, BH, LiF, C₂, BeO, CN⁺, BF, NO⁺, and F₂, 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, O₄ : 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 (Cr₂): 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 As₂, 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 Cr₂, 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 C₃⁺, G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).

67. Ab initio theoretical predictions of the equilibrium geometries of C₆₀, C₆₀H₆₀, and C₆₀F₆₀, G. E. Scuseria, Chem. Phys. Lett. 176, 423 (1991).

68. Ab initio theoretical study of the C₂H + CO reaction and the C₂HCO 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 C₇₀. An ab initio Hartree-Fock study, G. E. Scuseria, Chem. Phys. Lett. 180, 451 (1991).

72. The equilibrium geometry of C₆₀ as predicted by second-order (MP2) perturbation theory, M. Haser, J. Almlof 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 + H₂ --> FH + H reaction, G. E. Scuseria, J. Chem. Phys. 95, 7426 (1991).

75. The trifluoride anion, F₃^- ; 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 C₆₀F₆₀ 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 C₂₈: 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 C₇₈ 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 MCH₂⁺ 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 C₇₆ 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, C₂₈ H_4, C₂₈ F₄, Ti@ C₂₈ H₄, and M@C₂₈ (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@C₆₀, 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 C₂₀: 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: C₆₀ +C₆₀, 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 CH₅⁺, G. E. Scuseria, Nature 366, 512 (1993).

96. Role of sp³ carbon and seven-membered rings in fullerene annealing and fragmentation, R. L. Murry, D. L. Strout, G. K. Odom and G. E.Scuseria, Nature 366, 665 (1993).

97. A theoretical study of the C₂ fragmentation energy of C₆₀ and C₇₀, 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 C₆₀ window mechanism, R. L. Murry and G. E. Scuseria, Science 263, 791 (1994).

100. Theoretical study of C₉₀ and C₉₆ fullerene isomers, R. L. Murry and G. E. Scuseria, J. Phys. Chem. 98, 4212 (1994).

101. Isomers of C₆₀H₃₆ and C₇₀H₃₆, 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. The electronic structure of Sc@C₆₀ : 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 "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. 1382-1391.

108. Theoretical studies of fullerene annealing and fragmentation, R. L. Murry,  D. L. Strout and G. E. Scuseria, in "Fullerenes, Carbon, and Metal-Carbon Cluster Ions", special issue of International Journal of Mass Spectrometry and Ion Processes vol. 138, Elsevier, 1994, pp. 113-131.

109. Theoretical predictions for a two-dimensional rhombohedral phase of solid C₆₀, 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 C₂₄₀ and C₅₄₀, 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 C₆₀ 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 C₈₆₄₀: 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 C₆₀ Buckminsterfullerene Formation, K. R. Bates and G. E. Scuseria, J. Phys. Chem. 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. C₂₄₀ -- 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 C₆₀ Buckminsterfullerene, R. Darzynkiewicz and G. E. Scuseria, J. Phys. Chem. 101, 7141-7144 (1997); (E) A102, 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).

143. A Density Functional Study of the Infrared Vibrational Spectrum of C₇₀, 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. The C₂ Fragmentation Energy of C₆₀ 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 C₂₈, 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) in 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 B. H. 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. Constants, P. Y. Ayala, and G. E. Scuseria, J. Chem. Phys. 113, 10451-10458 (2000).

179. The infrared vibrational spectra of the two major C₈₄ 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 [1-8] (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. The redundant internal coordinate algorithm for optimization of periodic systems, K. N. Kudin, G. E. Scuseria, and B. H. 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 [1-8](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 C₈₄ 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 C₆₀H₃₆, 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. C₂F, 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 O₂, SO₂, and SeO₂ 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 C₆₀H₂, 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 UO₂, K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. 89, 266402-4 (2002).

207. Chalcogenide exchange reaction of [RGa(µ₃-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); E 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).

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 C₇₀, 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 UF₆ and UF₅ 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, New York, 2005). Published in Philos. Mag. 2007

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. Progress in the development of exchange-correlation functionals, G. E. Scuseria and V. N. Staroverov, in Theory and Applications of Computational Chemistry: The First Forty 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 ⁿJ(C¹³,C¹³) 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_n (n = 1-6), J. E. Peralta, E. R. Batista, G. E. Scuseria,and R. L. Martin, J. Chem. Theory Comput. 1, 612-616 (2005).

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 C₆H₆, C₆₀, C₆F₁₂ and C₆₀F₄₈ molecules, P. V. Avramov, B. I. Yakobson, and G. E. Scuseria, Physics of the 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 TiO₂, 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 down 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 CeO₂ and Ce₂O₃ using a screened hybrid density functional, P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, J. Chem. Phys. 125, 034712 (2006).

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(R) 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- are not always many-electron self-interaction-free, as shown for H₂⁺, He₂⁺, LiH⁺, and Ne₂⁺, 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. 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. (M2AN Special Issue on Molecular Modeling) 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 &rarr &pi^* 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 Au3: 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. B111, 13869-13872 (2007).

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

313. Half-metallic grapheme nanodots: 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, C. Adamo, and G. E. Scuseria, 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, J. P. Perdew, and G. E. Scuseria, 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 a density matrix similarity metric, 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).

319. Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene 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).