257 related articles for article (PubMed ID: 26575749)
21. Toward a correct treatment of core properties with local hybrid functionals.
Haasler M; Maier TM; Kaupp M
J Comput Chem; 2023 Dec; 44(32):2461-2477. PubMed ID: 37635647
[TBL] [Abstract][Full Text] [Related]
22. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.
Isegawa M; Truhlar DG
J Chem Phys; 2013 Apr; 138(13):134111. PubMed ID: 23574212
[TBL] [Abstract][Full Text] [Related]
23. Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory.
Ii BM; Autschbach J
J Chem Theory Comput; 2013 Nov; 9(11):4991-5003. PubMed ID: 26583416
[TBL] [Abstract][Full Text] [Related]
24. Excitation energies in density functional theory: an evaluation and a diagnostic test.
Peach MJ; Benfield P; Helgaker T; Tozer DJ
J Chem Phys; 2008 Jan; 128(4):044118. PubMed ID: 18247941
[TBL] [Abstract][Full Text] [Related]
25. 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]
26. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
Petrenko T; Kossmann S; Neese F
J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
[TBL] [Abstract][Full Text] [Related]
27. Improved electronic excitation energies from shape-corrected semilocal Kohn-Sham potentials.
Gaiduk AP; Firaha DS; Staroverov VN
Phys Rev Lett; 2012 Jun; 108(25):253005. PubMed ID: 23004596
[TBL] [Abstract][Full Text] [Related]
28. 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]
29. Double-hybrid density-functional theory with meta-generalized-gradient approximations.
Souvi SM; Sharkas K; Toulouse J
J Chem Phys; 2014 Feb; 140(8):084107. PubMed ID: 24588148
[TBL] [Abstract][Full Text] [Related]
30. ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies.
Casanova-Páez M; Dardis MB; Goerigk L
J Chem Theory Comput; 2019 Sep; 15(9):4735-4744. PubMed ID: 31298850
[TBL] [Abstract][Full Text] [Related]
31. Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS.
Moore JE; Morton SM; Jensen L
J Phys Chem Lett; 2012 Sep; 3(17):2470-5. PubMed ID: 26292135
[TBL] [Abstract][Full Text] [Related]
32. Benchmarking the performance of time-dependent density functional methods.
Leang SS; Zahariev F; Gordon MS
J Chem Phys; 2012 Mar; 136(10):104101. PubMed ID: 22423822
[TBL] [Abstract][Full Text] [Related]
33. Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters.
Magyar RJ; Tretiak S
J Chem Theory Comput; 2007 May; 3(3):976-87. PubMed ID: 26627417
[TBL] [Abstract][Full Text] [Related]
34. Molecular excitations from meta-generalized gradient approximations in the Kohn-Sham scheme.
Hofmann F; Kümmel S
J Chem Phys; 2020 Sep; 153(11):114106. PubMed ID: 32962375
[TBL] [Abstract][Full Text] [Related]
35. Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient.
Peverati R; Truhlar DG
J Chem Theory Comput; 2011 Dec; 7(12):3983-94. PubMed ID: 26598344
[TBL] [Abstract][Full Text] [Related]
36. (1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate?
Arulmozhiraja S; Coote ML
J Chem Theory Comput; 2012 Feb; 8(2):575-84. PubMed ID: 26596606
[TBL] [Abstract][Full Text] [Related]
37. Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions.
Laricchia S; Fabiano E; Constantin LA; Della Sala F
J Chem Theory Comput; 2011 Aug; 7(8):2439-51. PubMed ID: 26606618
[TBL] [Abstract][Full Text] [Related]
38. 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]
39. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
Zhang W; Truhlar DG; Tang M
J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
[TBL] [Abstract][Full Text] [Related]
40. How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?
Luo S; Truhlar DG
J Chem Theory Comput; 2012 Nov; 8(11):4112-26. PubMed ID: 26605578
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]