Crossref journal-article
Royal Society of Chemistry (RSC)
Phys. Chem. Chem. Phys. (292)
Bibliography

Gräfenstein, J., Kraka, E., & Cremer, D. (2004). Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals. Phys. Chem. Chem. Phys., 6(6), 1096–1112.

Authors 3
  1. Jürgen Gräfenstein (first)
  2. Elfi Kraka (additional)
  3. Dieter Cremer (additional)
References 103 Referenced 108
  1. 10.1103/PhysRev.136.B864 / Phys. Rev. by Hohenberg (1964)
  2. 10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn (1965)
  3. 10.1103/PhysRevB.23.5048 / Phys. Rev. B by Perdew (1981)
  4. J. P. Perdew , Local Density Approximations in Quantum Chemistry and Solid State Physics, ed. J. Avery and J. P. Dahl, Plenum Press, New York, 1984 / Local Density Approximations in Quantum Chemistry and Solid State Physics by Perdew (1984)
  5. J. P. Perdew , M.Ernzerhof, Electronic Density Functional Theory: Recent Progress and New Directions, ed. J. F. Dobson, G. Vignale and M. P. Das, Plenum Press, New York, 1998, p. 31 (10.1007/978-1-4899-0316-7_3) / Electronic Density Functional Theory: Recent Progress and New Directions by Perdew (1998)
  6. 10.1080/00268970110083564 / Mol. Phys. by Cremer (2001)
  7. 10.1080/00268970110111788 / Mol. Phys. by Polo (2002)
  8. 10.1007/s00214-002-0331-4 / Theor. Chem. Acc. by Polo (2002)
  9. 10.1016/S0009-2614(01)01478-6 / Chem. Phys. Lett. by Polo (2002)
  10. 10.1007/s00214-002-0398-y / Theor. Chem. Acc. by Polo (2003)
  11. 10.3390/i3060604 / Int. J. Mol. Sci. by Cremer (2002)
  12. 10.1063/1.1630017 / J. Chem. Phys. by Gräfenstein (2004)
  13. 10.1016/0301-0104(82)85012-X / Chem. Phys. by Noodleman (1982)
  14. 10.1088/0022-3700/16/12/006 / J. Phys. B by Harrison (1983)
  15. 10.1063/1.446959 / J. Chem. Phys. by Pederson (1984)
  16. 10.1063/1.448266 / J. Chem. Phys by Pederson (1985)
  17. 10.1103/PhysRevA.39.6052 / Phys. Rev. A by Krieger (1989)
  18. 10.1103/PhysRevA.41.1701 / Phys. Rev. A by Li (1990)
  19. 10.1103/PhysRevA.54.3939 / Phys. Rev. A by Chen (1996)
  20. 10.1002/jcc.540120705 / J. Comput. Chem. by Guo (1991)
  21. M. A. Whitehead , S.Suba, Recent Advances in Computational Chemistry - Vol. 1, Recent Advances in Density Functional Methods, Part I, ed. D. P. Chong, World Scientific, Singapore, 1995, p. 53 / Recent Advances in Computational Chemistry - Vol. 1, Recent Advances in Density Functional Methods, Part I by Whitehead (1995)
  22. 10.1016/0009-2614(94)87024-1 / Chem. Phys. Lett. by Johnson (1994)
  23. 10.1103/PhysRevA.55.1765 / Phys. Rev. A by Goedecker (1997)
  24. 10.1007/BF01112566 / Theor. Chim. Acta by Buijse (1991)
  25. J. Chem. Phys., 1990, 93, 4129–4141 / J. Chem. Phys. (1990)
  26. 10.1103/PhysRevA.55.3406 / Phys. Rev. A by Tong (1997)
  27. 10.1103/PhysRevA.57.855 / Phys. Rev. A by Tong (1998)
  28. 10.1103/PhysRevB.63.045317 / Phys. Rev. B by Jiang (2001)
  29. 10.1103/PhysRevA.56.2665 / Phys. Rev. A by Nesbet (1997)
  30. 10.1002/qua.1541 / Int. J. Quantum Chem. by Nesbet (2001)
  31. 10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K / J. Comput. Chem. by Csonka (1997)
  32. 10.1007/s002140050318 / Theor. Chem. Acc. by Csonka (1998)
  33. 10.1063/1.476976 / J. Chem. Phys. by Burke (1998)
  34. 10.1021/jp001061m / J. Phys. Chem. A by Gritsenko (2000)
  35. 10.1063/1.474864 / J. Chem. Phys. by Gritsenko (1997)
  36. 10.1103/PhysRevA.57.1729 / Phys. Rev. A by Schipper (1998)
  37. 10.1063/1.481421 / J. Chem. Phys. by Garza (2000)
  38. 10.1063/1.1308547 / J. Chem. Phys. by Garza (2000)
  39. 10.1063/1.1327269 / J. Chem. Phys. by Garza (2001)
  40. 10.1063/1.1398093 / J. Chem. Phys. by della Sala (2001)
  41. 10.1063/1.1370527 / J. Chem. Phys. by Patchkovskii (2001)
  42. 10.1021/jp014184v / J. Phys. Chem. A by Patchkovskii (2002)
  43. 10.1080/0026897031000094506 / Mol. Phys. by Kümmel (2003)
  44. {'key': 'B311840A-(cit28)/*[position()=1]', 'first-page': '117', 'volume': '6', 'author': 'Fermi', 'year': '1934', 'journal-title': 'Accad. Ital. Rome'} / Accad. Ital. Rome by Fermi (1934)
  45. J. C. Slater , Quantum Theory of Molecules and Solids (The Self-consistent Field for Molecules and Solids) Vol. 4, McGraw Hill, New York, 1974 / Quantum Theory of Molecules and Solids (The Self-consistent Field for Molecules and Solids) Vol. 4 by Slater (1974)
  46. For a summary, see A. D.Becke, in Advanced Series in Physical Chemistry, ed. D. R. Yarkony, Modern Electronic Structure Theory, Part II, World Scientific, Singapore, 1995, vol. 2, p. 1022 / Advanced Series in Physical Chemistry by Becke (1995)
  47. 10.1063/1.470829 / J. Chem. Phys. by Becke (1996)
  48. 10.1063/1.463297 / J. Chem. Phys. by Merkle (1992)
  49. 10.1021/jp9533077 / J. Phys. Chem. by Ruiz (1996)
  50. 10.1021/jp972378y / J. Phys. Chem. A by Bally (1997)
  51. 10.1021/jp982441z / J. Phys. Chem. A by Braïda
  52. 10.1063/1.1373427 / J. Chem. Phys. by Braïda (2001)
  53. 10.1063/1.476859 / J. Chem. Phys. by Zhang (1998)
  54. 10.1007/s002149900021 / Theor. Chem. Acc. by Zhang (2000)
  55. 10.1021/jp983195u / J. Phys. Chem. by Sodupe (1999)
  56. 10.1063/1.479531 / J. Chem. Phys. by Xie (1999)
  57. 10.1063/1.1332989 / J. Chem. Phys. by Chermette (2001)
  58. 10.1021/jp011239k / J. Phys. Chem. by Grüning (2001)
  59. 10.1063/1.1468640 / J. Chem. Phys. by Patchkovskii (2002)
  60. 10.1063/1.480951 / J. Chem. Phys. by Becke (2000)
  61. 10.1063/1.1528936 / J. Chem. Phys. by Jaramillo (2003)
  62. 10.1103/RevModPhys.32.300 / Rev. Mod. Phys. by Foster (1960)
  63. E. Kraka , J.Gräfenstein, M.Filatov, J.Gauss, A.Wu, V.Polo, Y.He, F.Reichel, L.Olsson, Z.Konkoli, Z.He and D.Cremer, Cologne 2003, Göteborg University, Göteborg, 2003 by Kraka (2003)
  64. 10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke (1988)
  65. 10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee (1988)
  66. 10.1063/1.464913 / J. Chem. Phys. by Becke (1993)
  67. 10.1063/1.464304 / J. Chem. Phys. by Becke (1993)
  68. 10.1016/S0009-2614(89)87395-6 / Chem. Phys. Lett. by Raghavachari (1989)
  69. 10.1063/1.456153 / J. Chem. Phys. by Dunning, Jr. (1989)
  70. 10.1103/PhysRev.81.385 / Phys. Rev. by Slater (1951)
  71. 10.1139/p80-159 / Can. J. Phys. by Vosko (1980)
  72. J. P. Perdew , in P. Ziesche and H. Eschrig, Electronic Structure of Solids '91, Akademie-Verlag, Berlin, 1991, p. 11 / Electronic Structure of Solids '91 by Perdew (1991)
  73. 10.1103/PhysRevB.45.13244 / Phys. Rev. B by Perdew (1992)
  74. 10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew (1986)
  75. 10.1063/1.475428 / J. Chem. Phys. by Adamo (1998)
  76. 10.1002/qua.560100802 / Int. J. Quantum Chem. Symp. by Pople (1976)
  77. 10.1002/(SICI)1097-461X(1998)67:1<1::AID-QUA1>3.0.CO;2-Z / Int. J. Quantum Chem. by Konkoli (1998)
  78. 10.1002/(SICI)1097-461X(1998)67:1<29::AID-QUA3>3.0.CO;2-0 / Int. J. Quantum Chem. by Konkoli (1998)
  79. D. Cremer , J. A.Larsson, and E.Kraka, in Theoretical and Computational Chemistry, Theoretical Organic Chemistry, ed. C. Párkányi, Elsevier, Amsterdam, 1998, vol. 5, p. 259 / Theoretical and Computational Chemistry by Cremer (1998)
  80. 10.1063/1.434318 / J. Chem. Phys. by Seeger (1977)
  81. {'key': 'B311840A-(cit59)/*[position()=1]', 'first-page': '9047', 'volume': '104', 'author': 'Bauernschmitt', 'year': '1996', 'journal-title': 'Chem. Phys.'} / Chem. Phys. by Bauernschmitt (1996)
  82. J. F. Stanton , J.Gauss, J. D.Watts, W. J.Lauderdale and R. J.Bartlett, ACES II, Quantum Theory Project, University of Florida, 1992; by Stanton (1992)
  83. 10.1002/qua.560440876 / Int. J. Quantum Chem. Symp. by Stanton (1992)
  84. M. J. Frisch , G. W.Trucks, H. B.Schlegel, G. E.Scuseria, M. A.Robb, J. R.Cheeseman, V. G.Zakrzewski, J. A.Montgomery, Jr., R. E.Stratmann, J. C.Burant, S.Dapprich, J. M.Millam, A. D.Daniels, K. N.Kudin, M. C.Strain, O.Farkas, J.Tomasi, V.Barone, M.Cossi, R.Cammi, B.Mennucci, C.Pomelli, C.Adamo, S.Clifford, J.Ochterski, G. A.Petersson, P. Y.Ayala, Q.Cui, K.Morokuma, D. K.Malick, A. D.Rabuck, K.Raghavachari, J. B.Foresman, J.Cioslowski, J. V.Ortiz, B. B.Stefanov, G.Liu, A.Liashenko, P.Piskorz, I.Komaromi, R.Gomperts, R. L.Martin, D. J.Fox, T.Keith, M. A.Al-Laham, C. Y.Peng, A.Nanayakkara, C.Gonzalez, M.Challacombe, P. M. W.Gill, B.Johnson, W.Chen, M. W.Wong, J. L.Andres, C.Gonzalez, M.Head-Gordon, E. S.Replogle and J. A.Pople, Gaussian 98, Revision A.9, Gaussian Inc., Pittsburgh PA, 1998 by Frisch (1998)
  85. 10.1103/PhysRev.46.618 / Phys. Rev. by Møller (1934)
  86. For a recent review, see D.Cremer, in Encyclopaedia of Computational Chemistry, ed. P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H. F Schaefer III, and P.R. Schreiner, John Wiley, Chichester, UK, 1998 vol. 3, p. 1706 / Encyclopaedia of Computational Chemistry by Cremer (1998)
  87. 10.1016/S0166-1280(97)00204-2 / J. Mol. Struct. (THEOCHEM) by Jursic (1998)
  88. 10.1016/S0166-1280(98)90207-X / J. Mol. Struct. (THEOCHEM) by Jursic (1998)
  89. 10.1063/1.479707 / J. Chem. Phys. by Schipper (1999)
  90. 10.1021/ja030245m / J. Am. Chem. Soc. by Wu (2003)
  91. 10.1021/ja036801u / J. Am. Chem. Soc. by Plesnicar (2003)
  92. 10.1063/1.468801 / J. Chem. Phys. by Porezag (1995)
  93. J. Baker , M.Muir, J.Andzelm and A.Scheiner, in ACS Symposium Series, “Chemical Applications of Density Functional Theory”, ed. B.B. Laird, R.B. Ross and T. Ziegler, 1995, vol. 629, p. 342, and references cited therein / ACS Symposium Series by Baker (1995)
  94. 10.1021/ja991997c / J. Am. Chem. Soc. by Wirstam (1999)
  95. 10.1002/jcc.1119 / J. Comput. Chem. by Siegbahn (2001)
  96. 10.1021/ja026488g / J. Am. Chem. Soc. by Bassan (2002)
  97. 10.1021/jp984631f / J. Phys. Chem. A by Wrobel (1999)
  98. 10.3390/i3040360 / Int. J. Mol. Sci. by Gräfenstein (2002)
  99. 10.1063/1.1286806 / J. Chem. Phys. by Sychrovský (2000)
  100. 10.1016/S0009-2614(96)01373-5 / Chem. Phys. Lett. by Burke (1997)
  101. J. P. Perdew and K.Schmidt, Density Functional Theory and its Application to Materials, ed. V.E. Van Doren, K. Van Alsenoy and P. Geelings, American Institute of Physics, 2001 / Density Functional Theory and its Application to Materials by Perdew (2001)
  102. 10.1007/BF01028401 / Theor. Chim. Acta by Colle (1975)
  103. 10.1007/BF00547606 / Theor. Chim. Acta by Colle (1979)
Dates
Type When
Created 21 years, 5 months ago (March 10, 2004, 4:51 a.m.)
Deposited 1 year, 4 months ago (April 17, 2024, 3:22 a.m.)
Indexed 4 months, 2 weeks ago (April 8, 2025, 7:06 a.m.)
Issued 21 years, 7 months ago (Jan. 1, 2004)
Published 21 years, 7 months ago (Jan. 1, 2004)
Published Online 21 years, 7 months ago (Jan. 1, 2004)
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@article{Gr_fenstein_2004, title={Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals}, volume={6}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/b311840a}, DOI={10.1039/b311840a}, number={6}, journal={Phys. Chem. Chem. Phys.}, publisher={Royal Society of Chemistry (RSC)}, author={Gräfenstein, Jürgen and Kraka, Elfi and Cremer, Dieter}, year={2004}, pages={1096–1112} }