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.
4. Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO Pascale F; Gueddida S; Doll K; Dovesi R J Comput Chem; 2024 Apr; 45(10):683-694. PubMed ID: 38095335 [TBL] [Abstract][Full Text] [Related]
5. Structural tuning of charge, orbital, and spin ordering in double-cell perovskite series between NdBaFe(2)O(5) and HoBaFe(2)O(5). Woodward PM; Suard E; Karen P J Am Chem Soc; 2003 Jul; 125(29):8889-99. PubMed ID: 12862485 [TBL] [Abstract][Full Text] [Related]
6. DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states. Atanasov M; Comba P; Daul CA; Hauser A J Phys Chem A; 2007 Sep; 111(37):9145-63. PubMed ID: 17718456 [TBL] [Abstract][Full Text] [Related]
8. Density functional theory studies of spin, charge, and orbital ordering in YBaT2O5 (T = Mn, Fe, Co). Vidya R; Ravindran P; Knizek K; Kjekshus A; Fjellvåg H Inorg Chem; 2008 Aug; 47(15):6608-20. PubMed ID: 18611004 [TBL] [Abstract][Full Text] [Related]
9. The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF Pascale F; Doll K; Platonenko A; Rérat M; Dovesi R Phys Chem Chem Phys; 2022 Jun; 24(21):12950-12960. PubMed ID: 35609269 [TBL] [Abstract][Full Text] [Related]
10. The superexchange mechanism in crystalline compounds. The case of KMF Pascale F; D'Arco P; Lacivita V; Dovesi R J Phys Condens Matter; 2021 Nov; 34(7):. PubMed ID: 34740210 [TBL] [Abstract][Full Text] [Related]
11. Control of magnetic ordering by Jahn--Teller distortions in Nd(2)GaMnO(6) and La(2)GaMnO(6). Cussen EJ; Rosseinsky MJ; Battle PD; Burley JC; Spring LE; Vente JF; Blundell SJ; Coldea AI; Singleton J J Am Chem Soc; 2001 Feb; 123(6):1111-22. PubMed ID: 11456664 [TBL] [Abstract][Full Text] [Related]
12. Effect of density functional approximations on the calculated Jahn-Teller distortion in bis(terpyridine)manganese(III) and related compounds. Conradie J J Mol Model; 2024 Jan; 30(1):20. PubMed ID: 38165497 [TBL] [Abstract][Full Text] [Related]
13. Order-to-Disorder Transition and Hydrogen Bonding in the Jahn-Teller Active NH Fjellvåg ØS; Gonano B; Bernal FLM; Amedi SB; Lyu J; Pomjakushin V; Medarde M; Chernyshov D; Marshall K; Valldor M; Fjellvåg H; Hauback BC Inorg Chem; 2024 Jun; 63(23):10594-10602. PubMed ID: 38787284 [TBL] [Abstract][Full Text] [Related]
14. Electronic structure of 3d[M(H2O)6](3+) ions from Sc(III) to Fe(III): a quantum mechanical study based on DFT computations and natural bond orbital analyses. Kallies B; Meier R Inorg Chem; 2001 Jun; 40(13):3101-12. PubMed ID: 11399179 [TBL] [Abstract][Full Text] [Related]
19. Jahn-Teller distortions and the magnetic order in the perovskite manganites. Rościszewski K; Oleś AM J Phys Condens Matter; 2010 Oct; 22(42):425601. PubMed ID: 21403311 [TBL] [Abstract][Full Text] [Related]
20. Symmetry rules and strain/order-parameter relationships for coupling between octahedral tilting and cooperative Jahn-Teller transitions in ABX3 perovskites. II. Application. Carpenter MA; Howard CJ Acta Crystallogr B; 2009 Apr; 65(Pt 2):147-59. PubMed ID: 19299871 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]