335 related articles for article (PubMed ID: 12666160)
1. 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]
2. 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]
3. 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]
4. 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]
5. 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]
6. 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]
7. 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]
8. 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]
9. 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]
10. Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.
Hahn DK; RaghuVeer K; Ortiz JV
J Phys Chem A; 2014 May; 118(19):3514-24. PubMed ID: 24779512
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Coupled cluster and density functional studies on geometries and energies of excited C(2v) states of ozone.
Grein F
J Chem Phys; 2009 Mar; 130(12):124118. PubMed ID: 19334819
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. 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]
15. 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]
16. 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]
17. Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states.
Lange AW; Herbert JM
J Am Chem Soc; 2009 Mar; 131(11):3913-22. PubMed ID: 19292489
[TBL] [Abstract][Full Text] [Related]
18. A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect.
Wang F; Ziegler T
J Chem Phys; 2005 Oct; 123(15):154102. PubMed ID: 16252937
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Calculation of ionization potentials of small molecules: a comparative study of different methods.
Lemierre V; Chrostowska A; Dargelos A; Chermette H
J Phys Chem A; 2005 Sep; 109(37):8348-55. PubMed ID: 16834226
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]