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.
Pubmed for Handhelds
PUBMED FOR HANDHELDS
Journal Abstract Search
1253 related items for PubMed ID: 16438583
1. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects. Ramírez-Solís A, Poteau R, Daudey JP. J Chem Phys; 2006 Jan 21; 124(3):034307. PubMed ID: 16438583 [Abstract] [Full Text] [Related]
2. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches. Ramírez-Solís A, Poteau R, Vela A, Daudey JP. J Chem Phys; 2005 Apr 22; 122(16):164306. PubMed ID: 15945683 [Abstract] [Full Text] [Related]
3. Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2Pi g-C2Deltag and X2Pi g-D2Deltag transitions. Ramírez-Solís A, Daudey JP. J Chem Phys; 2005 Jan 01; 122(1):14315. PubMed ID: 15638667 [Abstract] [Full Text] [Related]
4. Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X2Pig - 2Sigmag+ transition. Ramirez-Solis A, Daudey JP. J Chem Phys; 2004 Feb 15; 120(7):3221-8. PubMed ID: 15268475 [Abstract] [Full Text] [Related]
5. Dissociation of the OCS+ ion in low-lying electronic states studied using multiconfiguration second-order perturbation theory. Chen BZ, Chang HB, Huang MB. J Chem Phys; 2006 Aug 07; 125(5):054310. PubMed ID: 16942216 [Abstract] [Full Text] [Related]
6. Ab initio study of the spectroscopy of AgBr: a CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings. Amaro-Estrada JI, Ramírez-Solís A. J Chem Phys; 2009 Sep 28; 131(12):124308. PubMed ID: 19791882 [Abstract] [Full Text] [Related]
8. Ab initio study including spin-orbit effects on the B-X transition of AgI. Ramirez-Solis A. J Chem Phys; 2004 Feb 01; 120(5):2319-24. PubMed ID: 15268370 [Abstract] [Full Text] [Related]
9. Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+. Fouqueau A, Mer S, Casida ME, Lawson Daku LM, Hauser A, Mineva T, Neese F. J Chem Phys; 2004 May 22; 120(20):9473-86. PubMed ID: 15267959 [Abstract] [Full Text] [Related]
10. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+. Fouqueau A, Casida ME, Lawson Daku LM, Hauser A, Neese F. J Chem Phys; 2005 Jan 22; 122(4):44110. PubMed ID: 15740238 [Abstract] [Full Text] [Related]
11. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches. Duboc C, Ganyushin D, Sivalingam K, Collomb MN, Neese F. J Phys Chem A; 2010 Oct 07; 114(39):10750-8. PubMed ID: 20828179 [Abstract] [Full Text] [Related]
12. Theoretical characterization of the low-lying electronic states of NbC. Denis PA, Balasubramanian K. J Chem Phys; 2005 Aug 01; 123(5):054318. PubMed ID: 16108650 [Abstract] [Full Text] [Related]
13. Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies. Clavaguéra-Sarrio C, Vallet V, Maynau D, Marsden CJ. J Chem Phys; 2004 Sep 15; 121(11):5312-21. PubMed ID: 15352824 [Abstract] [Full Text] [Related]
14. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches. Sears JS, Sherrill CD. J Chem Phys; 2006 Apr 14; 124(14):144314. PubMed ID: 16626203 [Abstract] [Full Text] [Related]
15. Ab initio calculation of (2+1) resonance enhanced multiphoton ionization spectra and lifetimes of the (D,3)2Sigma- states of OH and OD. van der Loo MP, Groenenboom GC. J Chem Phys; 2005 Aug 15; 123(7):074310. PubMed ID: 16229573 [Abstract] [Full Text] [Related]
16. X, A, B, C, and D states of the C6H5F+ ion studied using multiconfiguration wave functions. Yu SY, Huang MB, Li WZ. J Phys Chem A; 2006 Jan 26; 110(3):1078-83. PubMed ID: 16420011 [Abstract] [Full Text] [Related]
17. The electronic structure and energetics of V(+)-benzene half-sandwiches of different multiplicities: Comparative multireference and single-reference theoretical study. Polestshuk PM, Dem'yanov PI, Ryabinkin IG. J Chem Phys; 2008 Aug 07; 129(5):054307. PubMed ID: 18698900 [Abstract] [Full Text] [Related]
18. 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 22; 111(46):11922-9. PubMed ID: 17963367 [Abstract] [Full Text] [Related]
19. Ab initio study of the 1 2Delta-X 2Pi electronic transition of C2As. Jerosimić S, Stojanović L, Perić M. J Chem Phys; 2010 Jul 14; 133(2):024307. PubMed ID: 20632755 [Abstract] [Full Text] [Related]
20. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene. Murakami A, Kobayashi T, Goldberg A, Nakamura S. J Chem Phys; 2004 Jan 15; 120(3):1245-52. PubMed ID: 15268250 [Abstract] [Full Text] [Related] Page: [Next] [New Search]