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 *

389 related articles for article (PubMed ID: 15740365)

  • 21. Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.
    Rohrdanz MA; Herbert JM
    J Chem Phys; 2008 Jul; 129(3):034107. PubMed ID: 18647016
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
    Goerigk L; Moellmann J; Grimme S
    Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Analytical excited state forces for the time-dependent density-functional tight-binding method.
    Heringer D; Niehaus TA; Wanko M; Frauenheim T
    J Comput Chem; 2007 Dec; 28(16):2589-601. PubMed ID: 17568436
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.
    Lehtonen O; Sundholm D; Send R; Johansson MP
    J Chem Phys; 2009 Jul; 131(2):024301. PubMed ID: 19603985
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Electronically excited states of water clusters of 7-azaindole: structures, relative energies, and electronic nature of the excited states.
    Svartsov YN; Schmitt M
    J Chem Phys; 2008 Jun; 128(21):214310. PubMed ID: 18537425
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Excited state properties of 7-hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study.
    Georgieva I; Trendafilova N; Aquino A; Lischka H
    J Phys Chem A; 2005 Dec; 109(51):11860-9. PubMed ID: 16366637
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Time-dependent density functional theory based upon the fragment molecular orbital method.
    Chiba M; Fedorov DG; Kitaura K
    J Chem Phys; 2007 Sep; 127(10):104108. PubMed ID: 17867738
    [TBL] [Abstract][Full Text] [Related]  

  • 28. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis.
    Distasio RA; Steele RP; Rhee YM; Shao Y; Head-Gordon M
    J Comput Chem; 2007 Apr; 28(5):839-56. PubMed ID: 17219361
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.
    Huix-Rotllant M; Natarajan B; Ipatov A; Wawire CM; Deutsch T; Casida ME
    Phys Chem Chem Phys; 2010 Oct; 12(39):12811-25. PubMed ID: 20820556
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
    Grimme S
    J Comput Chem; 2004 Sep; 25(12):1463-73. PubMed ID: 15224390
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y; Otsuka T; Nakai H
    J Comput Chem; 2007 Sep; 28(12):2067-74. PubMed ID: 17436256
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Troubleshooting time-dependent density-functional theory for photochemical applications: oxirane.
    Cordova F; Doriol LJ; Ipatov A; Casida ME; Filippi C; Vela A
    J Chem Phys; 2007 Oct; 127(16):164111. PubMed ID: 17979323
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Adiabatic approximation of time-dependent density matrix functional response theory.
    Pernal K; Giesbertz K; Gritsenko O; Baerends EJ
    J Chem Phys; 2007 Dec; 127(21):214101. PubMed ID: 18067343
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin.
    Andruniów T; Jaworska M; Lodowski P; Zgierski MZ; Dreos R; Randaccio L; Kozlowski PM
    J Chem Phys; 2008 Aug; 129(8):085101. PubMed ID: 19044851
    [TBL] [Abstract][Full Text] [Related]  

  • 35. On the accuracy of computed excited-state dipole moments.
    King RA
    J Phys Chem A; 2008 Jun; 112(25):5727-33. PubMed ID: 18517183
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory.
    Rappoport D; Furche F
    J Chem Phys; 2007 May; 126(20):201104. PubMed ID: 17552747
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.
    Isegawa M; Truhlar DG
    J Chem Phys; 2013 Apr; 138(13):134111. PubMed ID: 23574212
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor.
    Komorovský S; Repiský M; Malkina OL; Malkin VG; Malkin I; Kaupp M
    J Chem Phys; 2006 Feb; 124(8):084108. PubMed ID: 16512709
    [TBL] [Abstract][Full Text] [Related]  

  • 39. A dual-level state-specific time-dependent density-functional theory.
    Tokura S; Sato T; Tsuneda T; Nakajima T; Hirao K
    J Comput Chem; 2008 Jun; 29(8):1187-97. PubMed ID: 18161684
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Excited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces.
    Aquino AJ; Lischka H; Hättig C
    J Phys Chem A; 2005 Apr; 109(14):3201-8. PubMed ID: 16833649
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 20.