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Journal Abstract Search

121 related items for PubMed ID: 31594359

  • 1.
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  • 3. Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state.
    Vela S, Fumanal M, Cirera J, Ribas-Arino J.
    Phys Chem Chem Phys; 2020 Mar 04; 22(9):4938-4945. PubMed ID: 32096536
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  • 5. Transition Temperature for Spin-Crossover Materials with the Mean Value Ensemble Hubbard-U Correction.
    Albavera-Mata A, Hennig RG, Trickey SB.
    J Phys Chem A; 2023 Sep 14; 127(36):7646-7654. PubMed ID: 37669434
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  • 7. Intra- and Interatomic Spin Interactions by the Density Functional Theory plus U Approach: A Critical Assessment.
    Zhang Y, Jiang H.
    J Chem Theory Comput; 2011 Sep 13; 7(9):2795-803. PubMed ID: 26605471
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  • 8. Dynamical screening effects in correlated electron materials-a progress report on combined many-body perturbation and dynamical mean field theory: 'GW + DMFT'.
    Biermann S.
    J Phys Condens Matter; 2014 Apr 30; 26(17):173202. PubMed ID: 24722486
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  • 9. Molecular spin on surface: From strong correlation to dispersion interactions.
    Zhang Y.
    J Chem Phys; 2016 Sep 28; 145(12):124704. PubMed ID: 27782666
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  • 10. Mott-hubbard metal-insulator transition in paramagnetic V2O3: an LDA+DMFT(QMC) study.
    Held K, Keller G, Eyert V, Vollhardt D, Anisimov VI.
    Phys Rev Lett; 2001 Jun 04; 86(23):5345-8. PubMed ID: 11384494
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  • 11. Combined hybrid functional and DFT+U calculations for metal chalcogenides.
    Aras M, Kılıç C.
    J Chem Phys; 2014 Jul 28; 141(4):044106. PubMed ID: 25084880
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  • 12. Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.
    Jiang H, Gomez-Abal RI, Rinke P, Scheffler M.
    Phys Rev Lett; 2009 Mar 27; 102(12):126403. PubMed ID: 19392301
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  • 13. Theoretical Study of Spin Crossover in 30 Iron Complexes.
    Kepp KP.
    Inorg Chem; 2016 Mar 21; 55(6):2717-27. PubMed ID: 26913489
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  • 14. First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter.
    Obodo KO, Chetty N.
    J Phys Condens Matter; 2013 Apr 10; 25(14):145603. PubMed ID: 23478314
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  • 15. Improved electronic structure and magnetic exchange interactions in transition metal oxides.
    Gopal P, De Gennaro R, Gusmao MSDS, Al Rahal Al Orabi R, Wang H, Curtarolo S, Fornari M, Buongiorno Nardelli M.
    J Phys Condens Matter; 2017 Nov 08; 29(44):444003. PubMed ID: 28809161
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  • 16. Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.
    Vela S, Fumanal M, Ribas-Arino J, Robert V.
    Phys Chem Chem Phys; 2015 Jul 07; 17(25):16306-14. PubMed ID: 26040609
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  • 17. Insights into the crystal-packing effects on the spin crossover of [Fe(II)(1-bpp)](2+)-based materials.
    Vela S, Novoa JJ, Ribas-Arino J.
    Phys Chem Chem Phys; 2014 Dec 28; 16(48):27012-24. PubMed ID: 25380527
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  • 18. A range of spin-crossover temperature T1/2>300 K results from out-of-sphere anion exchange in a series of ferrous materials based on the 4-(4-imidazolylmethyl)-2-(2-imidazolylmethyl)imidazole (trim) ligand, [Fe(trim)2]X2 (X=F, Cl, Br, I): comparison of experimental results with those derived from density functional theory calculations.
    Lemercier G, Bréfuel N, Shova S, Wolny JA, Dahan F, Verelst M, Paulsen H, Trautwein AX, Tuchagues JP.
    Chemistry; 2006 Sep 25; 12(28):7421-32. PubMed ID: 16874821
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  • 19. 3d-4f magnetic interaction with density functional theory plus u approach: local Coulomb correlation and exchange pathways.
    Zhang Y, Yang Y, Jiang H.
    J Phys Chem A; 2013 Dec 12; 117(49):13194-204. PubMed ID: 24274078
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  • 20. Simulation of heme using DFT + U: a step toward accurate spin-state energetics.
    Scherlis DA, Cococcioni M, Sit P, Marzari N.
    J Phys Chem B; 2007 Jun 28; 111(25):7384-91. PubMed ID: 17547444
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