These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
202 related articles for article (PubMed ID: 32698580)
1. Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. Grotjahn R; Kaupp M J Chem Theory Comput; 2020 Sep; 16(9):5821-5834. PubMed ID: 32698580 [TBL] [Abstract][Full Text] [Related]
2. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies. Maier TM; Bahmann H; Arbuznikov AV; Kaupp M J Chem Phys; 2016 Feb; 144(7):074106. PubMed ID: 26896975 [TBL] [Abstract][Full Text] [Related]
3. Development and Implementation of Excited-State Gradients for Local Hybrid Functionals. Grotjahn R; Furche F; Kaupp M J Chem Theory Comput; 2019 Oct; 15(10):5508-5522. PubMed ID: 31465223 [TBL] [Abstract][Full Text] [Related]
4. Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory. Maier TM; Bahmann H; Kaupp M J Chem Theory Comput; 2015 Sep; 11(9):4226-37. PubMed ID: 26575918 [TBL] [Abstract][Full Text] [Related]
5. Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores. Grotjahn R; Maier TM; Michl J; Kaupp M J Chem Theory Comput; 2017 Oct; 13(10):4984-4996. PubMed ID: 28862856 [TBL] [Abstract][Full Text] [Related]
6. Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes. Grotjahn R; Kaupp M J Phys Chem A; 2021 Aug; 125(32):7099-7110. PubMed ID: 34370482 [TBL] [Abstract][Full Text] [Related]
7. Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing. Hall D; Sancho-García JC; Pershin A; Beljonne D; Zysman-Colman E; Olivier Y J Phys Chem A; 2023 Jun; 127(21):4743-4757. PubMed ID: 37196185 [TBL] [Abstract][Full Text] [Related]
8. Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation. Grotjahn R; Furche F J Chem Theory Comput; 2023 Aug; 19(15):4897-4911. PubMed ID: 37399786 [TBL] [Abstract][Full Text] [Related]
9. Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals. Körzdörfer T; Brédas JL Acc Chem Res; 2014 Nov; 47(11):3284-91. PubMed ID: 24784485 [TBL] [Abstract][Full Text] [Related]
10. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. Jacquemin D; Perpète EA; Ciofini I; Adamo C; Valero R; Zhao Y; Truhlar DG J Chem Theory Comput; 2010 Jul; 6(7):2071-85. PubMed ID: 26615935 [TBL] [Abstract][Full Text] [Related]
11. Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei. Schattenberg CJ; Lehmann M; Bühl M; Kaupp M J Chem Theory Comput; 2022 Jan; 18(1):273-292. PubMed ID: 34968062 [TBL] [Abstract][Full Text] [Related]
12. Optical Spectra of Oligofurans: A Theoretical Approach to the Transition Energies, Reorganization Energies, and the Vibronic Activity. Filipowska K; Pawlikowski MT; Andrzejak M Molecules; 2021 Nov; 26(23):. PubMed ID: 34885747 [TBL] [Abstract][Full Text] [Related]
13. Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States. Fürst S; Haasler M; Grotjahn R; Kaupp M J Chem Theory Comput; 2023 Jan; ():. PubMed ID: 36625881 [TBL] [Abstract][Full Text] [Related]
14. Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies? Grotjahn R; Kaupp M J Chem Phys; 2021 Sep; 155(12):124108. PubMed ID: 34598568 [TBL] [Abstract][Full Text] [Related]
15. Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers. Mahato B; Panda AN J Phys Chem A; 2021 Jan; 125(1):115-125. PubMed ID: 33353306 [TBL] [Abstract][Full Text] [Related]
16. Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. Kaupp M; Wodyński A; Arbuznikov AV; Fürst S; Schattenberg CJ Acc Chem Res; 2024 Jul; 57(13):1815-1826. PubMed ID: 38905497 [TBL] [Abstract][Full Text] [Related]
18. Triplet Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals. Lin Z; Van Voorhis T J Chem Theory Comput; 2019 Feb; 15(2):1226-1241. PubMed ID: 30605320 [TBL] [Abstract][Full Text] [Related]