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 *

388 related articles for article (PubMed ID: 19562144)

  • 1. Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach.
    Gao T; Shi LL; Li HB; Zhao SS; Li H; Sun SL; Su ZM; Lu YH
    Phys Chem Chem Phys; 2009 Jul; 11(25):5124-9. PubMed ID: 19562144
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.
    Li H; Shi L; Zhang M; Su Z; Wang X; Hu L; Chen G
    J Chem Phys; 2007 Apr; 126(14):144101. PubMed ID: 17444695
    [TBL] [Abstract][Full Text] [Related]  

  • 3. An accurate density functional theory calculation for electronic excitation energies: the least-squares support vector machine.
    Gao T; Sun SL; Shi LL; Li H; Li HZ; Su ZM; Lu YH
    J Chem Phys; 2009 May; 130(18):184104. PubMed ID: 19449905
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: comparison of semiempirical, ab initio, and density functional results.
    Linnanto J; Korppi-Tommola J
    J Comput Chem; 2004 Jan; 25(1):123-38. PubMed ID: 14635000
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Quantum chemical simulation of excited states of chlorophylls, bacteriochlorophylls and their complexes.
    Linnanto J; Korppi-Tommola J
    Phys Chem Chem Phys; 2006 Feb; 8(6):663-87. PubMed ID: 16482307
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes.
    Osuna S; Morera J; Cases M; Morokuma K; Solà M
    J Phys Chem A; 2009 Sep; 113(35):9721-6. PubMed ID: 19663407
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations.
    Walker RC; Mercer IP; Gould IR; Klug DR
    J Comput Chem; 2007 Jan; 28(2):478-90. PubMed ID: 17186476
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Comparative theoretical investigation of the vertical excitation energies and the electronic structure of [MoVOCl4]-: influence of basis set and geometry.
    Nemykin VN; Basu P
    Inorg Chem; 2003 Jun; 42(13):4046-56. PubMed ID: 12817960
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.
    Jirousková Z; Vareková RS; Vanek J; Koca J
    J Comput Chem; 2009 May; 30(7):1174-8. PubMed ID: 18988249
    [TBL] [Abstract][Full Text] [Related]  

  • 10. One-electron reduction potential for oxygen- and sulfur-centered organic radicals in protic and aprotic solvents.
    Schmidt Am Busch M; Knapp EW
    J Am Chem Soc; 2005 Nov; 127(45):15730-7. PubMed ID: 16277514
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Mechanistic insights into triterpene synthesis from quantum mechanical calculations. Detection of systematic errors in B3LYP cyclization energies.
    Matsuda SP; Wilson WK; Xiong Q
    Org Biomol Chem; 2006 Feb; 4(3):530-43. PubMed ID: 16446812
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approach.
    Duan XM; Song GL; Li ZH; Wang XJ; Chen GH; Fan KN
    J Chem Phys; 2004 Oct; 121(15):7086-95. PubMed ID: 15473774
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The importance of three-body terms in the fragment molecular orbital method.
    Fedorov DG; Kitaura K
    J Chem Phys; 2004 Apr; 120(15):6832-40. PubMed ID: 15267582
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A computational study of the ground and excited state structure and absorption spectra of free-base N-confused porphine and free-base N-confused tetraphenylporphyrin.
    Vyas S; Hadad CM; Modarelli DA
    J Phys Chem A; 2008 Jul; 112(29):6533-49. PubMed ID: 18593108
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
    Svobodová Vareková R; Geidl S; Ionescu CM; Skrehota O; Kudera M; Sehnal D; Bouchal T; Abagyan R; Huber HJ; Koca J
    J Chem Inf Model; 2011 Aug; 51(8):1795-806. PubMed ID: 21761919
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules.
    Cai ZL; Lopez P; Reimers JR; Cui Q; Elstner M
    J Phys Chem A; 2007 Jul; 111(26):5743-50. PubMed ID: 17555305
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A promising tool to achieve chemical accuracy for density functional theory calculations on Y-NO homolysis bond dissociation energies.
    Li HZ; Hu LH; Tao W; Gao T; Li H; Lu YH; Su ZM
    Int J Mol Sci; 2012; 13(7):8051-8070. PubMed ID: 22942689
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. 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]  

  • 20. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.
    Li Q; Gusarov S; Evoy S; Kovalenko A
    J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 20.