1088 related articles for article (PubMed ID: 18624495)
1. 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]
2. 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]
3. 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]
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. Hole localization in [AlO4]0 defects in silica materials.
To J; Sokol AA; French SA; Kaltsoyannis N; Catlow CR
J Chem Phys; 2005 Apr; 122(14):144704. PubMed ID: 15847550
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. 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]
8. Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?
Izmaylov AF; Scuseria GE
J Chem Phys; 2008 Jul; 129(3):034101. PubMed ID: 18647010
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. A revised electronic Hessian for approximate time-dependent density functional theory.
Ziegler T; Seth M; Krykunov M; Autschbach J
J Chem Phys; 2008 Nov; 129(18):184114. PubMed ID: 19045393
[TBL] [Abstract][Full Text] [Related]
11. Insights into the ultraviolet spectrum of liquid water from model calculations.
Cabral do Couto P; Chipman DM
J Chem Phys; 2010 Jun; 132(24):244307. PubMed ID: 20590193
[TBL] [Abstract][Full Text] [Related]
12. 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]
13. 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]
14. 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]
15. Theoretical study of singlet and triplet excitation energies in oligothiophenes.
Fabiano E; Sala FD; Cingolani R; Weimer M; Görling A
J Phys Chem A; 2005 Apr; 109(13):3078-85. PubMed ID: 16833632
[TBL] [Abstract][Full Text] [Related]
16. Assessment of the accuracy of long-range corrected functionals for describing the electronic and optical properties of silver clusters.
Silverstein DW; Jensen L
J Chem Phys; 2010 May; 132(19):194302. PubMed ID: 20499958
[TBL] [Abstract][Full Text] [Related]
17. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.
Rohrdanz MA; Martins KM; Herbert JM
J Chem Phys; 2009 Feb; 130(5):054112. PubMed ID: 19206963
[TBL] [Abstract][Full Text] [Related]
18. 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; 122(16):164306. PubMed ID: 15945683
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions.
Hedegård ED; Heiden F; Knecht S; Fromager E; Jensen HJ
J Chem Phys; 2013 Nov; 139(18):184308. PubMed ID: 24320275
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]