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.
192 related articles for article (PubMed ID: 27224494)
1. Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes. Duignan TJ; Autschbach J J Chem Theory Comput; 2016 Jul; 12(7):3109-21. PubMed ID: 27224494 [TBL] [Abstract][Full Text] [Related]
2. Ground states, excited states, and metal-ligand bonding in rare earth hexachloro complexes: a DFT-based ligand field study. Atanasov M; Daul C; Güdel HU; Wesolowski TA; Zbiri M Inorg Chem; 2005 Apr; 44(8):2954-63. PubMed ID: 15819583 [TBL] [Abstract][Full Text] [Related]
3. The Counterintuitive Relationship between Orbital Energy, Orbital Overlap, and Bond Covalency in CeF Branson JA; Smith PW; Sergentu DC; Russo DR; Gupta H; Booth CH; Arnold J; Schelter EJ; Autschbach J; Minasian SG J Am Chem Soc; 2024 Sep; 146(37):25640-25655. PubMed ID: 39241121 [TBL] [Abstract][Full Text] [Related]
4. Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity. Ji WX; Xu W; Schwarz WH; Wang SG J Comput Chem; 2015 Mar; 36(7):449-58. PubMed ID: 25565146 [TBL] [Abstract][Full Text] [Related]
5. The duality of electron localization and covalency in lanthanide and actinide metallocenes. Smiles DE; Batista ER; Booth CH; Clark DL; Keith JM; Kozimor SA; Martin RL; Minasian SG; Shuh DK; Stieber SCE; Tyliszczak T Chem Sci; 2020 Feb; 11(10):2796-2809. PubMed ID: 34084340 [TBL] [Abstract][Full Text] [Related]
6. Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2). Löble MW; Keith JM; Altman AB; Stieber SC; Batista ER; Boland KS; Conradson SD; Clark DL; Lezama Pacheco J; Kozimor SA; Martin RL; Minasian SG; Olson AC; Scott BL; Shuh DK; Tyliszczak T; Wilkerson MP; Zehnder RA J Am Chem Soc; 2015 Feb; 137(7):2506-23. PubMed ID: 25689484 [TBL] [Abstract][Full Text] [Related]
7. How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study. Obeng A; Autschbach J J Chem Theory Comput; 2024 Jun; 20(12):4965-4976. PubMed ID: 38857528 [TBL] [Abstract][Full Text] [Related]
8. Evidence for Participation of 4f and 5d Orbitals in Lanthanide Metal-Ligand Bonding and That Y(III) Has Less of This Complex-Stabilizing Ability. A Thermodynamic, Spectroscopic, and DFT Study of Their Complexation by the Nitrogen Donor Ligand TPEN. Zanella BS; Jones SB; Lee HS; Hancock RD Inorg Chem; 2022 Mar; 61(11):4627-4638. PubMed ID: 35244393 [TBL] [Abstract][Full Text] [Related]
9. Radial correlation effects on interconfigurational excitations at the end of the lanthanide series: a restricted active space second order perturbation study of Yb2+ and SrCl2:Yb2+. Barandiarán Z; Seijo L J Chem Phys; 2013 Feb; 138(7):074102. PubMed ID: 23444992 [TBL] [Abstract][Full Text] [Related]
10. The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study. Lukens WW; Speldrich M; Yang P; Duignan TJ; Autschbach J; Kögerler P Dalton Trans; 2016 Jul; 45(28):11508-21. PubMed ID: 27349178 [TBL] [Abstract][Full Text] [Related]
11. Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis. Mooßen O; Dolg M J Phys Chem A; 2016 Jun; 120(22):3966-74. PubMed ID: 27203481 [TBL] [Abstract][Full Text] [Related]
12. Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO Minasian SG; Batista ER; Booth CH; Clark DL; Keith JM; Kozimor SA; Lukens WW; Martin RL; Shuh DK; Stieber SCE; Tylisczcak T; Wen XD J Am Chem Soc; 2017 Dec; 139(49):18052-18064. PubMed ID: 29182343 [TBL] [Abstract][Full Text] [Related]
13. Structural, electrical, and magnetic properties of a series of molecular conductors based on BDT-TTP and lanthanoid nitrate complex anions (BDT-TTP = 2,5-Bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene). Cui H; Otsuka T; Kobayashi A; Takeda N; Ishikawa M; Misaki Y; Kobayashi H Inorg Chem; 2003 Sep; 42(19):6114-22. PubMed ID: 12971784 [TBL] [Abstract][Full Text] [Related]
14. Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals. Kim J; Hong K; Choi S; Hwang SY; Youn Kim W Phys Chem Chem Phys; 2015 Dec; 17(47):31434-43. PubMed ID: 25869540 [TBL] [Abstract][Full Text] [Related]
15. Theoretical Study on the Photoelectron Spectra of Ln(COT) Nakajo E; Masuda T; Yabushita S J Phys Chem A; 2016 Dec; 120(48):9529-9544. PubMed ID: 27933909 [TBL] [Abstract][Full Text] [Related]
16. Insights into bonding interactions and excitation energies of 3d-4f mixed lanthanide transition metal macrocyclic complexes. Rabanal-León WA; Murillo-López JA; Arratia-Pérez R Phys Chem Chem Phys; 2016 Dec; 18(48):33218-33225. PubMed ID: 27892559 [TBL] [Abstract][Full Text] [Related]
17. Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method. Lim J; Choi S; Kim J; Kim WY J Chem Phys; 2016 Dec; 145(22):224309. PubMed ID: 27984905 [TBL] [Abstract][Full Text] [Related]
18. Spectroscopy and calculations for 4f(N) → 4f(N-1)5d transitions of lanthanide ions in K3YF6. Ma CG; Brik MG; Ryba-Romanowski W; Swart HC; Gusowski MA J Phys Chem A; 2012 Sep; 116(36):9158-80. PubMed ID: 22881828 [TBL] [Abstract][Full Text] [Related]
19. 4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides. Huang B J Comput Chem; 2016 Apr; 37(9):825-35. PubMed ID: 26666512 [TBL] [Abstract][Full Text] [Related]
20. Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals? Benedek Z; Timár P; Szilvási T; Barcza G J Comput Chem; 2022 Dec; 43(32):2103-2120. PubMed ID: 36200186 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]