257 related articles for article (PubMed ID: 17542570)
1. Accurate evaluation of valence and low-lying Rydberg states with standard time-dependent density functional theory.
Ciofini I; Adamo C
J Phys Chem A; 2007 Jun; 111(25):5549-56. PubMed ID: 17542570
[TBL] [Abstract][Full Text] [Related]
2. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
Yang K; Peverati R; Truhlar DG; Valero R
J Chem Phys; 2011 Jul; 135(4):044118. PubMed ID: 21806101
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. 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]
6. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
Goerigk L; Moellmann J; Grimme S
Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
[TBL] [Abstract][Full Text] [Related]
7. Experiments and quantum-chemical calculations on Rydberg states of H2CS in the region 5.6-9.5 eV.
Chiang SY; Lin IF
J Chem Phys; 2005 Mar; 122(9):094301. PubMed ID: 15836122
[TBL] [Abstract][Full Text] [Related]
8. A long-range-corrected time-dependent density functional theory.
Tawada Y; Tsuneda T; Yanagisawa S; Yanai T; Hirao K
J Chem Phys; 2004 May; 120(18):8425-33. PubMed ID: 15267767
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. On the accuracy of computed excited-state dipole moments.
King RA
J Phys Chem A; 2008 Jun; 112(25):5727-33. PubMed ID: 18517183
[TBL] [Abstract][Full Text] [Related]
11. Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.
Nakata A; Imamura Y; Nakai H
J Chem Phys; 2006 Aug; 125(6):64109. PubMed ID: 16942275
[TBL] [Abstract][Full Text] [Related]
12. In search for an optimal methodology to calculate the valence electron affinities of temporary anions.
Puiatti M; Vera DM; Pierini AB
Phys Chem Chem Phys; 2009 Oct; 11(40):9013-24. PubMed ID: 19812820
[TBL] [Abstract][Full Text] [Related]
13. 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; 111(46):11922-9. PubMed ID: 17963367
[TBL] [Abstract][Full Text] [Related]
14. A density functional theory (DFT) and time-dependent density functional theory (TDDFT) study on optical transitions in oligo(p-phenylenevinylene)-fullerene dyads and the applicability to resonant energy transfer.
Toivonen TL; Hukka TI
J Phys Chem A; 2007 Jun; 111(22):4821-8. PubMed ID: 17477511
[TBL] [Abstract][Full Text] [Related]
15. Double-hybrid density functional theory for excited electronic states of molecules.
Grimme S; Neese F
J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
[TBL] [Abstract][Full Text] [Related]
16. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.
Isegawa M; Peverati R; Truhlar DG
J Chem Phys; 2012 Dec; 137(24):244104. PubMed ID: 23277925
[TBL] [Abstract][Full Text] [Related]
17. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
Lange AW; Rohrdanz MA; Herbert JM
J Phys Chem B; 2008 May; 112(20):6304-8. PubMed ID: 18438995
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. 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]
20. Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods.
Kornobis K; Kumar N; Wong BM; Lodowski P; Jaworska M; Andruniów T; Ruud K; Kozlowski PM
J Phys Chem A; 2011 Feb; 115(7):1280-92. PubMed ID: 21280654
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]