Crossref journal-article
American Chemical Society (ACS)
The Journal of Physical Chemistry A (316)
Bibliography

Tarnopolsky, A., Karton, A., Sertchook, R., Vuzman, D., & Martin, J. M. L. (2007). Double-Hybrid Functionals for Thermochemical Kinetics. The Journal of Physical Chemistry A, 112(1), 3–8.

Authors 5
  1. Alex Tarnopolsky (first)
  2. Amir Karton (additional)
  3. Rotem Sertchook (additional)
  4. Dana Vuzman (additional)
  5. Jan M. L. Martin (additional)
References 46 Referenced 224
  1. 10.1063/1.2148954 / J. Chem. Phys. by Grimme S. (2006)
  2. 10.1039/b608478h / Phys. Chem. Chem. Phys. by Schwabe T. (2006)
  3. 10.1021/jp049253v / J. Phys. Chem. A by Zhao Y. (2004)
  4. Perdew, J. P.; Schmidt, K. InDensity Functional Theory and itsApplication to Materials; Van Doren, V., Van Alsenoy, C., Geerlings, P., Eds.; AIP Conference Proceedings No. 577; AIP:  New York, 2001; p 1;http://dx.doi.org/10.1063/1.1390175. In Perdew's metaphor, ground level would be Hartree theory and Heaven the exact density functional, and successive rungs of the ladder correspond to additional pieces of information that enter the functional. Rung one employs just the density and corresponds to the local spin density approximation. Rung two introduces the density gradient and is occupied by the various GGAs (generalized gradient approximations) such as BLYP and PBE. Rung three introduces the kinetic energy density or the Laplacian and is occupied by the various meta-GGAs such as TPSS.36Hybrid GGAs and meta-GGAs, which involve the occupied orbitals, constitute the fourth rung. Rung five additionally employs the virtual orbitals, and double-hybrid functionals constitute one special case thereof.
  5. 10.1103/PhysRevB.47.13105 / Phys. Rev. B by Görling A. (2007)
  6. 10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee C. (1988)
  7. 10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke A. D. (1988)
  8. 10.1063/1.475428 / J. Chem. Phys. by Adamo C. (1998)
  9. {'volume-title': 'Gaussian 03, revision C.01', 'year': '2004', 'author': 'Frisch M. J.', 'key': 'jp710179rb00009/jp710179rb00009_1'} / Gaussian 03, revision C.01 by Frisch M. J. (2004)
  10. 10.1063/1.2712433 / J. Chem. Phys. by Neese F. (2007)
  11. 10.1007/s002140050249 / Theor. Chem. Acc. by For (1997)
  12. {'volume-title': 'Hebrew University of Jerusalem', 'year': '2007', 'author': 'Neese F.', 'key': 'jp710179rb00013/jp710179rb00013_1'} / Hebrew University of Jerusalem by Neese F. (2007)
  13. 10.1021/jp055487i / J. Phys. Chem. A by Sertchook R. (2006)
  14. 10.1021/ja000943w / J. Am. Chem. Soc. by Sundermann A. (2000)
  15. 10.1021/om0100838 / Organometallics by Sundermann A. (2001)
  16. 10.1021/ja016126t / J. Am. Chem. Soc. by Rybtchinski B. (2001)
  17. 10.1021/ja028489e / J. Am. Chem. Soc. by Iron M. A. (2003)
  18. 10.1021/jp054449w / J. Phys. Chem. A by Quintal M. M. (2006)
  19. 10.1063/1.1774975 / J. Chem. Phys. by Boese A. D. (2004)
  20. 10.1021/jp035287b / J. Phys. Chem. A by Lynch B. J. (2003)
  21. 10.1063/1.1638736 / J. Chem. Phys. by Boese A. D. (2004)
  22. 10.1063/1.2348881 / J. Chem. Phys. by Karton A. (2006)
  23. 10.1021/jp045141s / J. Phys. Chem. A by Zhao Y. (2005)
  24. 10.1021/ct049851d / J. Chem. Theor. Comput. by Zhao Y. (2005)
  25. 10.1063/1.1413524 / J. Chem. Phys. by Jensen F. (2001)
  26. 10.1063/1.1465405 / J. Chem. Phys. by Jensen F. (2002)
  27. 10.1063/1.1515484 / J. Chem. Phys. by Jensen F. (2002)
  28. 10.1063/1.1756866 / J. Chem. Phys. by Jensen F. (2004)
  29. 10.1021/jp068677h / J. Phys. Chem. A by Jensen F. (2007)
  30. 10.1016/j.theochem.2006.03.035 / J. Mol. Struct. (THEOCHEM) by Martin J. M. L. (2006)
  31. 10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
  32. 10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
  33. 10.1063/1.470829 / J. Chem. Phys. by Becke A. D. (1996)
  34. 10.1063/1.475007 / J. Chem. Phys. by Becke A. D. (1997)
  35. 10.1103/PhysRevLett.91.146401 / Phys. Rev. Lett. by Tao J. M. (2003)
  36. {'key': 'jp710179rb00037/jp710179rb00037_1', 'first-page': '0', 'author': 'Krieger J. B.', 'year': '1999', 'journal-title': 'New York'} / New York by Krieger J. B. (1999)
  37. {'key': 'jp710179rb00038/jp710179rb00038_1', 'first-page': '52', 'volume': '7', 'author': 'Zhao Y.', 'year': '2005', 'journal-title': 'Phys. Chem. Chem. Phys.'} / Phys. Chem. Chem. Phys. by Zhao Y. (2005)
  38. 10.1021/jp049908s / J. Phys. Chem. A by Zhao Y. (2004)
  39. 10.1021/jp048147q / J. Phys. Chem. A by Zhao Y. (2004)
  40. 10.1021/jp050536c / J. Phys. Chem. A by Zhao Y. (2005)
  41. 10.1063/1.2370993 / J. Chem. Phys. by Zhao Y. (2006)
  42. 10.1021/jp066479k / J. Phys. Chem. A by Zhao Y. (2006)
  43. {'volume-title': '[Mark S. Gordon issue]', 'year': '2007', 'author': 'Zhao Y.', 'key': 'jp710179rb00044/jp710179rb00044_1'} / [Mark S. Gordon issue] by Zhao Y. (2007)
  44. Raghavachari, K.; Curtiss, L. A. InQuantum-Mechanical Prediction ofThermochemical Data; Cioslowski, J., Ed.; Kluwer:  Dordrecht, The Netherlands, 2001; pp 67−98.
  45. 10.1063/1.442208 / J. Chem. Phys. by Nyden M. R. (1981)
  46. 10.1063/1.1520138 / J. Chem. Phys. by Peterson K. A. (2002)
Dates
Type When
Created 17 years, 8 months ago (Dec. 15, 2007, 4 a.m.)
Deposited 3 years, 10 months ago (Oct. 11, 2021, 7:46 a.m.)
Indexed 1 week ago (Aug. 19, 2025, 6:36 a.m.)
Issued 17 years, 8 months ago (Dec. 15, 2007)
Published 17 years, 8 months ago (Dec. 15, 2007)
Published Online 17 years, 8 months ago (Dec. 15, 2007)
Published Print 17 years, 7 months ago (Jan. 1, 2008)
Funders 0

None

@article{Tarnopolsky_2007, title={Double-Hybrid Functionals for Thermochemical Kinetics}, volume={112}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp710179r}, DOI={10.1021/jp710179r}, number={1}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Tarnopolsky, Alex and Karton, Amir and Sertchook, Rotem and Vuzman, Dana and Martin, Jan M. L.}, year={2007}, month=dec, pages={3–8} }