205 related articles for article (PubMed ID: 18510301)
1. Time-dependent density functional theory as a tool for isomer assignments of hydrogen-bonded solute.solvent clusters.
Thut M; Tanner C; Steinlin A; Leutwyler S
J Phys Chem A; 2008 Jun; 112(25):5566-72. PubMed ID: 18510301
[TBL] [Abstract][Full Text] [Related]
2. Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment.
Xie RH; Bryant GW; Sun G; Nicklaus MC; Heringer D; Frauenheim T; Manaa MR; Smith VH; Araki Y; Ito O
J Chem Phys; 2004 Mar; 120(11):5133-47. PubMed ID: 15267383
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. Performance of time-dependent density functional and Green functions methods for calculations of excitation energies in radicals and for Rydberg electronic states.
Zyubin AS; Mebel AM
J Comput Chem; 2003 Apr; 24(6):692-700. PubMed ID: 12666160
[TBL] [Abstract][Full Text] [Related]
5. On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
Ziegler T; Seth M; Krykunov M; Autschbach J; Wang F
J Chem Phys; 2009 Apr; 130(15):154102. PubMed ID: 19388731
[TBL] [Abstract][Full Text] [Related]
6. Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on TD-DFT investigation.
Chidthong R; Hannongbua S
J Comput Chem; 2010 May; 31(7):1450-7. PubMed ID: 19862813
[TBL] [Abstract][Full Text] [Related]
7. DFT/TD-DFT investigation of electronic structures and spectra properties of Cu-based dye sensitizers.
Lu X; Wu CM; Wei S; Guo W
J Phys Chem A; 2010 Jan; 114(2):1178-84. PubMed ID: 20000483
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. 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]
10. Computations on the A-X transition of isoprene-OH-O2 peroxy radicals.
Dibble TS
J Comput Chem; 2005 Jun; 26(8):836-45. PubMed ID: 15895385
[TBL] [Abstract][Full Text] [Related]
11. Molecular structures and energetics of the (TiO2)n (n = 1-4) clusters and their anions.
Li S; Dixon DA
J Phys Chem A; 2008 Jul; 112(29):6646-66. PubMed ID: 18578514
[TBL] [Abstract][Full Text] [Related]
12. Computation of vertical excitation energies of retinal and analogs: scope and limitations.
López CS; Faza ON; Estévez SL; de Lera AR
J Comput Chem; 2006 Jan; 27(1):116-23. PubMed ID: 16273505
[TBL] [Abstract][Full Text] [Related]
13. Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory?
Tecmer P; Bast R; Ruud K; Visscher L
J Phys Chem A; 2012 Jul; 116(27):7397-404. PubMed ID: 22686595
[TBL] [Abstract][Full Text] [Related]
14. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.
Li Z; Liu W; Zhang Y; Suo B
J Chem Phys; 2011 Apr; 134(13):134101. PubMed ID: 21476737
[TBL] [Abstract][Full Text] [Related]
15. Structure of molybdenum and tungsten sulfide M(x)S(y)+ clusters: experiment and DFT calculations.
Patterson MJ; Lightstone JM; White MG
J Phys Chem A; 2008 Nov; 112(47):12011-21. PubMed ID: 18980366
[TBL] [Abstract][Full Text] [Related]
16. Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes.
Autschbach J; Jorge FE; Ziegler T
Inorg Chem; 2003 May; 42(9):2867-77. PubMed ID: 12716178
[TBL] [Abstract][Full Text] [Related]
17. Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional.
van Faassen M; de Boeij PL
J Chem Phys; 2004 May; 120(18):8353-63. PubMed ID: 15267758
[TBL] [Abstract][Full Text] [Related]
18. Effects of the 3- and 4-methoxy and acetamide substituents and solvent environment on the electronic properties of N-substituted 1,8-naphthalimide derivatives.
Coronado JL; Martín E; Montero LA; Fierro JL; Vega JM
J Phys Chem A; 2007 Oct; 111(39):9724-32. PubMed ID: 17824598
[TBL] [Abstract][Full Text] [Related]
19. Theoretical analyses of the morphological development of the hydrogen bond network in protonated methanol clusters.
Kuo JL; Fujii A; Mikami N
J Phys Chem A; 2007 Sep; 111(38):9438-45. PubMed ID: 17685501
[TBL] [Abstract][Full Text] [Related]
20. Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation.
Ullrich CA; Burke K
J Chem Phys; 2004 Jul; 121(1):28-35. PubMed ID: 15260519
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
