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 *

322 related articles for article (PubMed ID: 22360190)

  • 41. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds.
    Liao MS; Watts JD; Huang MJ
    J Comput Chem; 2006 Oct; 27(13):1577-92. PubMed ID: 16868988
    [TBL] [Abstract][Full Text] [Related]  

  • 42. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.
    Labat F; Baranek P; Domain C; Minot C; Adamo C
    J Chem Phys; 2007 Apr; 126(15):154703. PubMed ID: 17461655
    [TBL] [Abstract][Full Text] [Related]  

  • 43. TD-DFT description of photoabsorption and electron transfer in a covalently bonded porphyrin-fullerene dyad.
    Cramariuc O; Hukka TI; Rantala TT; Lemmetyinen H
    J Phys Chem A; 2006 Nov; 110(45):12470-6. PubMed ID: 17091952
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 45. On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies.
    Laricchia S; Fabiano E; Della Sala F
    J Chem Phys; 2012 Jul; 137(1):014102. PubMed ID: 22779632
    [TBL] [Abstract][Full Text] [Related]  

  • 46. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.
    Paier J; Hirschl R; Marsman M; Kresse G
    J Chem Phys; 2005 Jun; 122(23):234102. PubMed ID: 16008425
    [TBL] [Abstract][Full Text] [Related]  

  • 47. Suitability of double hybrid density functionals and their dispersion-corrected counterparts in producing the potential energy curves for CO2-Rg (Rg: He, Ne, Ar and Kr) systems.
    Seal P; Chakrabarti S
    J Phys Chem A; 2009 Feb; 113(7):1377-83. PubMed ID: 19146440
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Density functionals for inorganometallic and organometallic chemistry.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
    [TBL] [Abstract][Full Text] [Related]  

  • 49. Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals.
    Phillips H; Zheng S; Hyla A; Laine R; Goodson T; Geva E; Dunietz BD
    J Phys Chem A; 2012 Feb; 116(4):1137-45. PubMed ID: 22191709
    [TBL] [Abstract][Full Text] [Related]  

  • 50. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G; Musgrave CB
    J Phys Chem A; 2007 Mar; 111(8):1554-61. PubMed ID: 17279730
    [TBL] [Abstract][Full Text] [Related]  

  • 51. Simultaneous Prediction of the Energies of Q
    Belosludov RV; Nevonen D; Rhoda HM; Sabin JR; Nemykin VN
    J Phys Chem A; 2019 Jan; 123(1):132-152. PubMed ID: 30512955
    [TBL] [Abstract][Full Text] [Related]  

  • 52. The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus.
    Prytz Ø; Flage-Larsen E
    J Phys Condens Matter; 2010 Jan; 22(1):015502. PubMed ID: 21386228
    [TBL] [Abstract][Full Text] [Related]  

  • 53. Localised to intraligand charge-transfer states in cyclometalated platinum complexes: an experimental and theoretical study into the influence of electron-rich pendants and modulation of excited states by ion binding.
    Rochester DL; Develay S; Zális S; Williams JA
    Dalton Trans; 2009 Mar; (10):1728-41. PubMed ID: 19240906
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.
    Chiba M; Tsuneda T; Hirao K
    J Chem Phys; 2006 Apr; 124(14):144106. PubMed ID: 16626179
    [TBL] [Abstract][Full Text] [Related]  

  • 55. Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')].
    Ganzenmüller G; Berkaïne N; Fouqueau A; Casida ME; Reiher M
    J Chem Phys; 2005 Jun; 122(23):234321. PubMed ID: 16008455
    [TBL] [Abstract][Full Text] [Related]  

  • 56. 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]  

  • 57. Excitonic effects in a time-dependent density functional theory.
    Igumenshchev KI; Tretiak S; Chernyak VY
    J Chem Phys; 2007 Sep; 127(11):114902. PubMed ID: 17887875
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Complexes with a Single Metal-Metal Bond as a Sensitive Probe of Quality of Exchange-Correlation Functionals.
    Gorelsky SI
    J Chem Theory Comput; 2012 Mar; 8(3):908-14. PubMed ID: 26593353
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines.
    Vogel M; Schmitt F; Sauther J; Baumann B; Altenhof A; Lach S; Ziegler C
    Anal Bioanal Chem; 2011 May; 400(3):673-8. PubMed ID: 21340688
    [TBL] [Abstract][Full Text] [Related]  

  • 60. Frozen density embedding with hybrid functionals.
    Laricchia S; Fabiano E; Della Sala F
    J Chem Phys; 2010 Oct; 133(16):164111. PubMed ID: 21033779
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 17.