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.
154 related articles for article (PubMed ID: 17476666)
1. Prediction of refractive index of vinyl polymers by using density functional theory. Yu X; Yi B; Wang X J Comput Chem; 2007 Nov; 28(14):2336-41. PubMed ID: 17476666 [TBL] [Abstract][Full Text] [Related]
2. Quantitative structure-activity relationship for cyclic imide derivatives of protoporphyrinogen oxidase inhibitors: a study of quantum chemical descriptors from density functional theory. Wan J; Zhang L; Yang G; Zhan CG J Chem Inf Comput Sci; 2004; 44(6):2099-105. PubMed ID: 15554680 [TBL] [Abstract][Full Text] [Related]
3. Estimation of gas-phase reaction rate constants of alkylnaphthalenes with chlorine, hydroxyl and nitrate radicals. Long X; Niu J Chemosphere; 2007 May; 67(10):2028-34. PubMed ID: 17239921 [TBL] [Abstract][Full Text] [Related]
4. A DFT-based QSARs study of protoporphyrinogen oxidase inhibitors: phenyl triazolinones. Zhang L; Wan J; Yang G Bioorg Med Chem; 2004 Dec; 12(23):6183-91. PubMed ID: 15519162 [TBL] [Abstract][Full Text] [Related]
8. Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies. Balabin RM; Lomakina EI J Chem Phys; 2009 Aug; 131(7):074104. PubMed ID: 19708729 [TBL] [Abstract][Full Text] [Related]
9. Hindered cluster rotation and 45Sc hyperfine splitting constant in distonoid anion radical Sc3N@C80-, and spatial spin-charge separation as a general principle for anions of endohedral fullerenes with metal-localized lowest unoccupied molecular orbitals. Popov AA; Dunsch L J Am Chem Soc; 2008 Dec; 130(52):17726-42. PubMed ID: 19035640 [TBL] [Abstract][Full Text] [Related]
10. Predicting the vapour pressure of chemicals from structure: a comparison of graph theoretic versus quantum chemical descriptors. Basak SC; Mills D SAR QSAR Environ Res; 2009; 20(1-2):119-32. PubMed ID: 19343587 [TBL] [Abstract][Full Text] [Related]
11. Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary? Puzyn T; Suzuki N; Haranczyk M; Rak J J Chem Inf Model; 2008 Jun; 48(6):1174-80. PubMed ID: 18510372 [TBL] [Abstract][Full Text] [Related]
12. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. Marenich AV; Cramer CJ; Truhlar DG J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259 [TBL] [Abstract][Full Text] [Related]
13. Prediction of supercooled liquid vapor pressures and n-octanol/air partition coefficients for polybrominated diphenyl ethers by means of molecular descriptors from DFT method. Wang ZY; Zeng XL; Zhai ZC Sci Total Environ; 2008 Jan; 389(2-3):296-305. PubMed ID: 17897703 [TBL] [Abstract][Full Text] [Related]
14. Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: a density functional theory study. Wan J; Zhang L; Yang G J Comput Chem; 2004 Nov; 25(15):1827-32. PubMed ID: 15389747 [TBL] [Abstract][Full Text] [Related]
15. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory. Pai CC; Li AH; Chao SD J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367 [TBL] [Abstract][Full Text] [Related]
16. Validation of critical points in the electron density as descriptors by building quantitative structure-property relationships for the atomic polar tensor. Buttingsrud B; Alsberg BK; Astrand PO J Comput Chem; 2007 Oct; 28(13):2130-9. PubMed ID: 17464968 [TBL] [Abstract][Full Text] [Related]
17. DFT-based theoretical QSPR models of Q-e parameters for the prediction of reactivity in free-radical copolymerizations. Yu X; Liu W; Liu F; Wang X J Mol Model; 2008 Nov; 14(11):1065-70. PubMed ID: 18651185 [TBL] [Abstract][Full Text] [Related]
18. QSPR analysis of the toxicity of aromatic compounds to the algae (Scenedesmus obliquus). Saçan MT; Ozkul M; Erdem SS Chemosphere; 2007 Jun; 68(4):695-702. PubMed ID: 17360023 [TBL] [Abstract][Full Text] [Related]
19. A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers. Derosa PA J Comput Chem; 2009 Jun; 30(8):1220-8. PubMed ID: 18988233 [TBL] [Abstract][Full Text] [Related]
20. Modelling the relative toxicity of metals on respiration of nitrifiers using ion characteristics. Sacan MT; Cecen F; Erturk MD; Semerci N SAR QSAR Environ Res; 2009 Oct; 20(7-8):727-40. PubMed ID: 20024806 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]