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.
285 related articles for article (PubMed ID: 19146445)
1. Structure, bonding, and relative stability of the ground and low-lying electronic states of CuO2. The role of exact exchange. Güell M; Luis JM; Rodríguez-Santiago L; Sodupe M; Solà M J Phys Chem A; 2009 Feb; 113(7):1308-17. PubMed ID: 19146445 [TBL] [Abstract][Full Text] [Related]
2. Structural and electronic properties of reduced transition metal oxide clusters, M3O8 and M3O8- (M = Cr, W), from photoelectron spectroscopy and quantum chemical calculations. Li S; Zhai HJ; Wang LS; Dixon DA J Phys Chem A; 2009 Oct; 113(42):11273-88. PubMed ID: 19785452 [TBL] [Abstract][Full Text] [Related]
3. The role of exact exchange in the description of Cu(2+)-(H(2)O)(n) (n = 1-6) complexes by means of DFT methods. Rios-Font R; Sodupe M; Rodríguez-Santiago L; Taylor PR J Phys Chem A; 2010 Oct; 114(40):10857-63. PubMed ID: 20849102 [TBL] [Abstract][Full Text] [Related]
4. Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states. Villaume S; Daniel C; Strich A; Perera SA; Bartlett RJ J Chem Phys; 2005 Jan; 122(4):44313. PubMed ID: 15740254 [TBL] [Abstract][Full Text] [Related]
5. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches. Sears JS; Sherrill CD J Chem Phys; 2006 Apr; 124(14):144314. PubMed ID: 16626203 [TBL] [Abstract][Full Text] [Related]
6. Coupled cluster and density functional studies on geometries and energies of excited C(2v) states of ozone. Grein F J Chem Phys; 2009 Mar; 130(12):124118. PubMed ID: 19334819 [TBL] [Abstract][Full Text] [Related]
7. 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; 124(3):034307. PubMed ID: 16438583 [TBL] [Abstract][Full Text] [Related]
8. Low-lying electronic states of M(3)O(9)(-) and M(3)O(9)(2-) (M = Mo, W). Li S; Dixon DA J Phys Chem A; 2007 Nov; 111(43):11093-9. PubMed ID: 17929780 [TBL] [Abstract][Full Text] [Related]
9. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers. Dahlke EE; Olson RM; Leverentz HR; Truhlar DG J Phys Chem A; 2008 May; 112(17):3976-84. PubMed ID: 18393474 [TBL] [Abstract][Full Text] [Related]
10. DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional. Conradie J; Ghosh A J Phys Chem B; 2007 Nov; 111(44):12621-4. PubMed ID: 17935317 [TBL] [Abstract][Full Text] [Related]
11. An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state. Burns LA; Murdock D; Vaccaro PH J Chem Phys; 2009 Apr; 130(14):144304. PubMed ID: 19368442 [TBL] [Abstract][Full Text] [Related]
12. Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory. Réal F; Vallet V; Marian C; Wahlgren U J Chem Phys; 2007 Dec; 127(21):214302. PubMed ID: 18067352 [TBL] [Abstract][Full Text] [Related]
13. Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional. Nakata A; Imamura Y; Otsuka T; Nakai H J Chem Phys; 2006 Mar; 124(9):94105. PubMed ID: 16526843 [TBL] [Abstract][Full Text] [Related]
14. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. Goerigk L; Grimme S J Phys Chem A; 2009 Jan; 113(4):767-76. PubMed ID: 19102628 [TBL] [Abstract][Full Text] [Related]
15. 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]
16. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene. Leverentz HR; Truhlar DG J Phys Chem A; 2008 Jul; 112(26):6009-16. PubMed ID: 18540587 [TBL] [Abstract][Full Text] [Related]
17. Comparative density functional theory study of the binding of ligands to Cu+ and Cu2+: Influence of the coordination and oxidation state. Ducéré JM; Goursot A; Berthomieu D J Phys Chem A; 2005 Jan; 109(2):400-8. PubMed ID: 16833359 [TBL] [Abstract][Full Text] [Related]
19. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules. Rudberg E J Phys Condens Matter; 2012 Feb; 24(7):072202. PubMed ID: 22223667 [TBL] [Abstract][Full Text] [Related]
20. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. Russ NJ; Crawford TD; Tschumper GS J Chem Phys; 2004 Apr; 120(16):7298-306. PubMed ID: 15267639 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]