190 related articles for article (PubMed ID: 16942367)
1. Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations.
Carrasco J; Sousa C; Illas F; Sushko PV; Shluger AL
J Chem Phys; 2006 Aug; 125(7):074710. PubMed ID: 16942367
[TBL] [Abstract][Full Text] [Related]
2. Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO.
Fink K
Phys Chem Chem Phys; 2005 Aug; 7(16):2999-3004. PubMed ID: 16186902
[TBL] [Abstract][Full Text] [Related]
3. Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites.
Fink K
Phys Chem Chem Phys; 2006 Apr; 8(13):1482-9. PubMed ID: 16633631
[TBL] [Abstract][Full Text] [Related]
4. Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals.
Phillips H; Zheng S; Hyla A; Laine R; Goodson T; Geva E; Dunietz BD
J Phys Chem A; 2012 Feb; 116(4):1137-45. PubMed ID: 22191709
[TBL] [Abstract][Full Text] [Related]
5. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
6. Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.
Lehtonen O; Sundholm D; Send R; Johansson MP
J Chem Phys; 2009 Jul; 131(2):024301. PubMed ID: 19603985
[TBL] [Abstract][Full Text] [Related]
7. Computational studies of semiconductor quantum dots.
Lehtonen O; Sundholm D; Vänskä T
Phys Chem Chem Phys; 2008 Aug; 10(31):4535-50. PubMed ID: 18665302
[TBL] [Abstract][Full Text] [Related]
8. Optical properties of Cu nanoclusters supported on MgO(100).
Del Vitto A; Sousa C; Illas F; Pacchioni G
J Chem Phys; 2004 Oct; 121(15):7457-66. PubMed ID: 15473820
[TBL] [Abstract][Full Text] [Related]
9. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory.
Wong BM; Piacenza M; Della Sala F
Phys Chem Chem Phys; 2009 Jun; 11(22):4498-508. PubMed ID: 19475168
[TBL] [Abstract][Full Text] [Related]
10. Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets.
Neto AC; Jorge FE
Chirality; 2007 Jan; 19(1):67-73. PubMed ID: 17089343
[TBL] [Abstract][Full Text] [Related]
11. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
Silva-Junior MR; Schreiber M; Sauer SP; Thiel W
J Chem Phys; 2008 Sep; 129(10):104103. PubMed ID: 19044904
[TBL] [Abstract][Full Text] [Related]
12. Optical spectra of Cu, Ag, and Au monomers and dimers at regular sites and oxygen vacancies of the MgO(001) surface. A systematic time-dependent density functional study using embedded cluster models.
Bosko SI; Moskaleva LV; Matveev AV; Rösch N
J Phys Chem A; 2007 Jul; 111(29):6870-80. PubMed ID: 17477512
[TBL] [Abstract][Full Text] [Related]
13. Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method.
Saha B; Ehara M; Nakatsuji H
J Phys Chem A; 2007 Jun; 111(25):5473-81. PubMed ID: 17542562
[TBL] [Abstract][Full Text] [Related]
14. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
Zwijnenburg MA; Sousa C; Sokol AA; Bromley ST
J Chem Phys; 2008 Jul; 129(1):014706. PubMed ID: 18624495
[TBL] [Abstract][Full Text] [Related]
15. Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.
Burow AM; Sierka M; Döbler J; Sauer J
J Chem Phys; 2009 May; 130(17):174710. PubMed ID: 19425801
[TBL] [Abstract][Full Text] [Related]
16. Paramagnetic defect centers at the MgO surface. An alternative model to oxygen vacancies.
Ricci D; Di Valentin C; Pacchioni G; Sushko PV; Shluger AL; Giamello E
J Am Chem Soc; 2003 Jan; 125(3):738-47. PubMed ID: 12526673
[TBL] [Abstract][Full Text] [Related]
17. Water cluster anions studied by the long-range corrected density functional theory.
Yagi K; Okano Y; Sato T; Kawashima Y; Tsuneda T; Hirao K
J Phys Chem A; 2008 Oct; 112(40):9845-53. PubMed ID: 18778041
[TBL] [Abstract][Full Text] [Related]
18. Coupled-cluster studies of the electronic excitation spectra of silanes.
Lehtonen O; Sundholm D
J Chem Phys; 2006 Oct; 125(14):144314. PubMed ID: 17042597
[TBL] [Abstract][Full Text] [Related]
19. Electronic structure and optical properties of charged oligofluorenes studied by VIS/NIR spectroscopy and time-dependent density functional theory.
Fratiloiu S; Grozema FC; Koizumi Y; Seki S; Saeki A; Tagawa S; Dudek SP; Siebbeles LD
J Phys Chem B; 2006 Mar; 110(12):5984-93. PubMed ID: 16553407
[TBL] [Abstract][Full Text] [Related]
20. Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study.
Wong BM; Cordaro JG
J Chem Phys; 2008 Dec; 129(21):214703. PubMed ID: 19063571
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]