209 related articles for article (PubMed ID: 24182001)
21. Phosphorescence energies of organic light-emitting diodes from spin-flip Tamm-Dancoff approximation time-dependent density functional theory.
Kühn M; Weigend F
Chemphyschem; 2011 Dec; 12(17):3331-6. PubMed ID: 21853514
[TBL] [Abstract][Full Text] [Related]
22. Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet-Doublet Excitations.
Van Dijk J; Casanova-Páez M; Goerigk L
ACS Phys Chem Au; 2022 Sep; 2(5):407-416. PubMed ID: 36855692
[TBL] [Abstract][Full Text] [Related]
23. Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionals.
Su NQ; Xu X
J Phys Chem A; 2015 Mar; 119(9):1590-9. PubMed ID: 25291433
[TBL] [Abstract][Full Text] [Related]
24. Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence.
Sun H; Zhong C; Brédas JL
J Chem Theory Comput; 2015 Aug; 11(8):3851-8. PubMed ID: 26574466
[TBL] [Abstract][Full Text] [Related]
25. An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.
Rangel T; Hamed SM; Bruneval F; Neaton JB
J Chem Phys; 2017 May; 146(19):194108. PubMed ID: 28527441
[TBL] [Abstract][Full Text] [Related]
26. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.
Tao J; Tretiak S; Zhu JX
J Chem Phys; 2008 Feb; 128(8):084110. PubMed ID: 18315036
[TBL] [Abstract][Full Text] [Related]
27. Time-dependent density functional theory assessment of UV absorption of benzoic acid derivatives.
Guo HB; He F; Gu B; Liang L; Smith JC
J Phys Chem A; 2012 Dec; 116(48):11870-9. PubMed ID: 23134517
[TBL] [Abstract][Full Text] [Related]
28. Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions.
Sun Y; Chen H
J Chem Theory Comput; 2014 Feb; 10(2):579-88. PubMed ID: 26580034
[TBL] [Abstract][Full Text] [Related]
29. An ab initio study of the absorption spectra of indirubin, isoindigo, and related derivatives.
Perpète EA; Preat J; André JM; Jacquemin D
J Phys Chem A; 2006 May; 110(17):5629-35. PubMed ID: 16640356
[TBL] [Abstract][Full Text] [Related]
30. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.
Laury ML; Carlson MJ; Wilson AK
J Comput Chem; 2012 Nov; 33(30):2380-7. PubMed ID: 22815183
[TBL] [Abstract][Full Text] [Related]
31. Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals.
Phillips H; Zheng S; Hyla A; Laine R; Goodson T; Geva E; Dunietz BD
J Phys Chem A; 2012 Feb; 116(4):1137-45. PubMed ID: 22191709
[TBL] [Abstract][Full Text] [Related]
32. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.
Isegawa M; Peverati R; Truhlar DG
J Chem Phys; 2012 Dec; 137(24):244104. PubMed ID: 23277925
[TBL] [Abstract][Full Text] [Related]
33. 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]
34. Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.
Jacquemin D; Wathelet V; Perpète EA; Adamo C
J Chem Theory Comput; 2009 Sep; 5(9):2420-35. PubMed ID: 26616623
[TBL] [Abstract][Full Text] [Related]
35. Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.
Calbo J; Ortí E; Sancho-García JC; Aragó J
J Chem Theory Comput; 2015 Mar; 11(3):932-9. PubMed ID: 26579747
[TBL] [Abstract][Full Text] [Related]
36. Can Range-Separated and Hybrid DFT Functionals Predict Low-Lying Excitations? A Tookad Case Study.
Tian B; Eriksson ES; Eriksson LA
J Chem Theory Comput; 2010 Jul; 6(7):2086-94. PubMed ID: 26615936
[TBL] [Abstract][Full Text] [Related]
37. Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.
Risthaus T; Hansen A; Grimme S
Phys Chem Chem Phys; 2014 Jul; 16(28):14408-19. PubMed ID: 24356212
[TBL] [Abstract][Full Text] [Related]
38. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.
Schwabe T; Grimme S
Phys Chem Chem Phys; 2007 Jul; 9(26):3397-406. PubMed ID: 17664963
[TBL] [Abstract][Full Text] [Related]
39. On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.
Guido CA; Jacquemin D; Adamo C; Mennucci B
J Phys Chem A; 2010 Dec; 114(51):13402-10. PubMed ID: 21126028
[TBL] [Abstract][Full Text] [Related]
40. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.
Srebro M; Govind N; de Jong WA; Autschbach J
J Phys Chem A; 2011 Oct; 115(40):10930-49. PubMed ID: 21827151
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]