1008 related articles for article (PubMed ID: 19475182)
1. 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]
2. 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]
3. 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]
4. How to compute isomerization energies of organic molecules with quantum chemical methods.
Grimme S; Steinmetz M; Korth M
J Org Chem; 2007 Mar; 72(6):2118-26. PubMed ID: 17286442
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.
Karton A; Tarnopolsky A; Lamère JF; Schatz GC; Martin JM
J Phys Chem A; 2008 Dec; 112(50):12868-86. PubMed ID: 18714947
[TBL] [Abstract][Full Text] [Related]
7. Semiempirical hybrid density functional with perturbative second-order correlation.
Grimme S
J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
[TBL] [Abstract][Full Text] [Related]
8. Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds.
Di Meo F; Trouillas P; Adamo C; Sancho-García JC
J Chem Phys; 2013 Oct; 139(16):164104. PubMed ID: 24182001
[TBL] [Abstract][Full Text] [Related]
9. Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study.
Huenerbein R; Schirmer B; Moellmann J; Grimme S
Phys Chem Chem Phys; 2010 Jul; 12(26):6940-8. PubMed ID: 20461239
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Semiempirical double-hybrid density functional with improved description of long-range correlation.
Benighaus T; DiStasio RA; Lochan RC; Chai JD; Head-Gordon M
J Phys Chem A; 2008 Mar; 112(12):2702-12. PubMed ID: 18318517
[TBL] [Abstract][Full Text] [Related]
12. Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry.
Jiang W; Laury ML; Powell M; Wilson AK
J Chem Theory Comput; 2012 Nov; 8(11):4102-11. PubMed ID: 26605577
[TBL] [Abstract][Full Text] [Related]
13. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
Imamura Y; Otsuka T; Nakai H
J Comput Chem; 2007 Sep; 28(12):2067-74. PubMed ID: 17436256
[TBL] [Abstract][Full Text] [Related]
14. Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.
Rohrdanz MA; Herbert JM
J Chem Phys; 2008 Jul; 129(3):034107. PubMed ID: 18647016
[TBL] [Abstract][Full Text] [Related]
15. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
Neese F; Schwabe T; Grimme S
J Chem Phys; 2007 Mar; 126(12):124115. PubMed ID: 17411116
[TBL] [Abstract][Full Text] [Related]
16. Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory.
Graham DC; Menon AS; Goerigk L; Grimme S; Radom L
J Phys Chem A; 2009 Sep; 113(36):9861-73. PubMed ID: 19645437
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.
Laury ML; Boesch SE; Haken I; Sinha P; Wheeler RA; Wilson AK
J Comput Chem; 2011 Aug; 32(11):2339-47. PubMed ID: 21598273
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
Brémond É; Ottochian A; Pérez-Jiménez ÁJ; Ciofini I; Scalmani G; Frisch MJ; Sancho-García JC; Adamo C
J Comput Chem; 2021 May; 42(14):970-981. PubMed ID: 33748983
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
