335 related articles for article (PubMed ID: 12666160)
21. 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]
22. 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]
23. 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]
24. 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]
25. Comparative theoretical investigation of the vertical excitation energies and the electronic structure of [MoVOCl4]-: influence of basis set and geometry.
Nemykin VN; Basu P
Inorg Chem; 2003 Jun; 42(13):4046-56. PubMed ID: 12817960
[TBL] [Abstract][Full Text] [Related]
26. 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]
27. 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]
28. A time-dependent semiempirical approach to determining excited states.
Bartell LA; Wall MR; Neuhauser D
J Chem Phys; 2010 Jun; 132(23):234106. PubMed ID: 20572688
[TBL] [Abstract][Full Text] [Related]
29. Average excitation energies from time-dependent density functional response theory.
Hu C; Sugino O
J Chem Phys; 2007 Feb; 126(7):074112. PubMed ID: 17328598
[TBL] [Abstract][Full Text] [Related]
30. 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]
31. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.
Li Z; Liu W
J Chem Theory Comput; 2016 Jan; 12(1):238-60. PubMed ID: 26672389
[TBL] [Abstract][Full Text] [Related]
32. Photoluminescence of oxygen-containing surface defects in germanium oxides: a theoretical study.
Zyubin AS; Mebel AM; Lin SH
J Chem Phys; 2005 Jul; 123(4):044701. PubMed ID: 16095378
[TBL] [Abstract][Full Text] [Related]
33. Intermediate state representation approach to physical properties of electronically excited molecules.
Schirmer J; Trofimov AB
J Chem Phys; 2004 Jun; 120(24):11449-64. PubMed ID: 15268179
[TBL] [Abstract][Full Text] [Related]
34. 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]
35. The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies.
Wang F; Ziegler T
J Chem Phys; 2005 Feb; 122(7):074109. PubMed ID: 15743223
[TBL] [Abstract][Full Text] [Related]
36. Quantum mechanical methods applied to excitation energy transfer: a comparative analysis on excitation energies and electronic couplings.
Muñoz-Losa A; Curutchet C; Fdez Galván I; Mennucci B
J Chem Phys; 2008 Jul; 129(3):034104. PubMed ID: 18647013
[TBL] [Abstract][Full Text] [Related]
37. Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches.
Schlegel HB; Smith SM; Li X
J Chem Phys; 2007 Jun; 126(24):244110. PubMed ID: 17614540
[TBL] [Abstract][Full Text] [Related]
38. Why do TD-DFT excitation energies of BODIPY/Aza-BODIPY families largely deviate from experiment? Answers from electron correlated and multireference methods.
Momeni MR; Brown A
J Chem Theory Comput; 2015 Jun; 11(6):2619-32. PubMed ID: 26575559
[TBL] [Abstract][Full Text] [Related]
39. Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.
Saha B; Ehara M; Nakatsuji H
J Chem Phys; 2006 Jul; 125(1):014316. PubMed ID: 16863307
[TBL] [Abstract][Full Text] [Related]
40. 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]
[Previous] [Next] [New Search]