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.
174 related articles for article (PubMed ID: 17915835)
41. Performance of numerical basis set DFT for aluminum clusters. Henry DJ; Varano A; Yarovsky I J Phys Chem A; 2008 Oct; 112(40):9835-44. PubMed ID: 18781726 [TBL] [Abstract][Full Text] [Related]
42. Transferable local pseudopotentials for magnesium, aluminum and silicon. Huang C; Carter EA Phys Chem Chem Phys; 2008 Dec; 10(47):7109-20. PubMed ID: 19039345 [TBL] [Abstract][Full Text] [Related]
43. Quantum chemical study of Lewis acid catalyzed allylboration of aldehydes. Sakata K; Fujimoto H J Am Chem Soc; 2008 Sep; 130(37):12519-26. PubMed ID: 18712868 [TBL] [Abstract][Full Text] [Related]
44. Global and local reactivity indices for electrophilic/nucleophilic free radicals. Domingo LR; Pérez P Org Biomol Chem; 2013 Jul; 11(26):4350-8. PubMed ID: 23685829 [TBL] [Abstract][Full Text] [Related]
45. Abstraction reactions of heavy cyclobutenes with carbon tetrachloride. A theoretical study. Chen CH; Hsiao J; Su MD J Phys Chem A; 2009 Apr; 113(15):3602-9. PubMed ID: 19317396 [TBL] [Abstract][Full Text] [Related]
46. Philicity indices within the spin-polarized density-functional theory framework. Chamorro E; Pérez P; De Proft F; Geerlings P J Chem Phys; 2006 Jan; 124(4):044105. PubMed ID: 16460147 [TBL] [Abstract][Full Text] [Related]
47. Organofluorosilanes as model compounds for 18F-labeled silicon-based PET tracers and their hydrolytic stability: experimental data and theoretical calculations (PET = positron emission tomography). Höhne A; Yu L; Mu L; Reiher M; Voigtmann U; Klar U; Graham K; Schubiger PA; Ametamey SM Chemistry; 2009; 15(15):3736-43. PubMed ID: 19267382 [TBL] [Abstract][Full Text] [Related]
48. Theoretical study on the effect of annelation and carbonylation on the electronic and ligand properties of N-heterocyclic silylenes and germylenes: carbene comparisons begin to break down. Guha AK; Phukan AK J Org Chem; 2014 May; 79(9):3830-7. PubMed ID: 24738711 [TBL] [Abstract][Full Text] [Related]
49. Synthesis, spectroscopic and electrochemical characterization, and DFT study of seventeen C70(CF3)n derivatives (n=2, 4, 6, 8, 10, 12). Popov AA; Kareev IE; Shustova NB; Lebedkin SF; Strauss SH; Boltalina OV; Dunsch L Chemistry; 2008; 14(1):107-21. PubMed ID: 17972264 [TBL] [Abstract][Full Text] [Related]
50. Control and characterization of cyclopentene unimolecular dissociation on Si(100) with scanning tunneling microscopy. Yoder NL; Fakonas JS; Hersam MC J Am Chem Soc; 2009 Jul; 131(29):10059-65. PubMed ID: 19572713 [TBL] [Abstract][Full Text] [Related]
51. An investigation of KS-DFT electron densities used in atoms-in-molecules studies of energetic molecules. Yau AD; Byrd EF; Rice BM J Phys Chem A; 2009 May; 113(21):6166-71. PubMed ID: 19361182 [TBL] [Abstract][Full Text] [Related]
53. Can electrophilicity act as a measure of the redox potential of first-row transition metal ions? Moens J; Roos G; Jaque P; De Proft F; Geerlings P Chemistry; 2007; 13(33):9331-43. PubMed ID: 17763489 [TBL] [Abstract][Full Text] [Related]
54. A revised electronic Hessian for approximate time-dependent density functional theory. Ziegler T; Seth M; Krykunov M; Autschbach J J Chem Phys; 2008 Nov; 129(18):184114. PubMed ID: 19045393 [TBL] [Abstract][Full Text] [Related]
55. Spectroscopic, electrochemical, and computational aspects of the charge distribution in Ru(acac)2(R-o-benzoquinonediimine) complexes. Kalinina D; Dares C; Kaluarachchi H; Potvin PG; Lever AB Inorg Chem; 2008 Nov; 47(21):10110-26. PubMed ID: 18844345 [TBL] [Abstract][Full Text] [Related]
56. Density-functional theory study of vibrational relaxation of CO stretching excitation on Si(100). Sakong S; Kratzer P; Han X; Lass K; Weingart O; Hasselbrink E J Chem Phys; 2008 Nov; 129(17):174702. PubMed ID: 19045365 [TBL] [Abstract][Full Text] [Related]
57. Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride). De Vleeschouwer F; Toro-Labbé A; Gutiérrez-Oliva S; Van Speybroeck V; Waroquier M; Geerlings P; De Proft F J Phys Chem A; 2009 Jul; 113(27):7899-908. PubMed ID: 19522492 [TBL] [Abstract][Full Text] [Related]
58. Structures and relative stability of medium- and large-sized silicon clusters. VI. Fullerene cage motifs for low-lying clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80). Yoo S; Shao N; Zeng XC J Chem Phys; 2008 Mar; 128(10):104316. PubMed ID: 18345897 [TBL] [Abstract][Full Text] [Related]
59. Nucleophilic substitution at phosphorus centers (SN2@p). van Bochove MA; Swart M; Bickelhaupt FM Chemphyschem; 2007 Dec; 8(17):2452-63. PubMed ID: 17990249 [TBL] [Abstract][Full Text] [Related]
60. Structural characterization, solution studies, and DFT calculations on a series of binuclear gold(III) oxo complexes: relationships to biological properties. Gabbiani C; Casini A; Messori L; Guerri A; Cinellu MA; Minghetti G; Corsini M; Rosani C; Zanello P; Arca M Inorg Chem; 2008 Apr; 47(7):2368-79. PubMed ID: 18314951 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]