These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

165 related articles for article (PubMed ID: 21823692)

  • 1. Fractional spin in reduced density-matrix functional theory.
    Helbig N; Theodorakopoulos G; Lathiotakis NN
    J Chem Phys; 2011 Aug; 135(5):054109. PubMed ID: 21823692
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Fractional spins and static correlation error in density functional theory.
    Cohen AJ; Mori-Sánchez P; Yang W
    J Chem Phys; 2008 Sep; 129(12):121104. PubMed ID: 19044996
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.
    Yang W; Mori-Sánchez P; Cohen AJ
    J Chem Phys; 2013 Sep; 139(10):104114. PubMed ID: 24050335
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory.
    Lathiotakis NN; Gidopoulos NI; Helbig N
    J Chem Phys; 2010 Feb; 132(8):084105. PubMed ID: 20192288
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Open-shell reduced density matrix functional theory.
    Rohr DR; Pernal K
    J Chem Phys; 2011 Aug; 135(7):074104. PubMed ID: 21861553
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The adiabatic approximation in time-dependent density matrix functional theory: response properties from dynamics of phase-including natural orbitals.
    Giesbertz KJ; Gritsenko OV; Baerends EJ
    J Chem Phys; 2010 Nov; 133(17):174119. PubMed ID: 21054018
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
    Sinnecker S; Neese F
    J Phys Chem A; 2006 Nov; 110(44):12267-75. PubMed ID: 17078624
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2'-bipyridine) complex.
    Lawson Daku LM; Vargas A; Hauser A; Fouqueau A; Casida ME
    Chemphyschem; 2005 Jul; 6(7):1393-410. PubMed ID: 15968698
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
    Petrenko T; Kossmann S; Neese F
    J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
    J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Towards understanding performance differences between approximate density functionals for spin states of iron complexes.
    Rong C; Lian S; Yin D; Shen B; Zhong A; Bartolotti L; Liu S
    J Chem Phys; 2006 Nov; 125(17):174102. PubMed ID: 17100424
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Frequency-dependent response properties and excitation energies from one-electron density matrix functionals.
    Pernal K; Cioslowski J
    Phys Chem Chem Phys; 2007 Dec; 9(45):5956-65. PubMed ID: 18004407
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
    Yang K; Peverati R; Truhlar DG; Valero R
    J Chem Phys; 2011 Jul; 135(4):044118. PubMed ID: 21806101
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Discontinuous nature of the exchange-correlation functional in strongly correlated systems.
    Mori-Sánchez P; Cohen AJ; Yang W
    Phys Rev Lett; 2009 Feb; 102(6):066403. PubMed ID: 19257614
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.
    Rodríguez JI; Ayers PW; Götz AW; Castillo-Alvarado FL
    J Chem Phys; 2009 Jul; 131(2):021101. PubMed ID: 19603962
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Considerations on describing non-singlet spin states in variational second order density matrix methods.
    van Aggelen H; Verstichel B; Bultinck P; Van Neck D; Ayers PW
    J Chem Phys; 2012 Jan; 136(1):014110. PubMed ID: 22239772
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functional perturbational orbital theory of spin polarization in electronic systems. I. Formalism.
    Seo DK
    J Chem Phys; 2006 Oct; 125(15):154105. PubMed ID: 17059237
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Many-electron self-interaction and spin polarization errors in local hybrid density functionals.
    Haunschild R; Henderson TM; Jiménez-Hoyos CA; Scuseria GE
    J Chem Phys; 2010 Oct; 133(13):134116. PubMed ID: 20942532
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling.
    Borgoo A; Teale AM; Tozer DJ
    J Chem Phys; 2012 Jan; 136(3):034101. PubMed ID: 22280738
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approach.
    Van Wüllen C
    J Comput Chem; 2002 Jun; 23(8):779-85. PubMed ID: 12012354
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.