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.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

214 related articles for article (PubMed ID: 29159814)

  • 1. CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.
    Calvello S; Piccardo M; Rao SV; Soncini A
    J Comput Chem; 2018 Mar; 39(6):328-337. PubMed ID: 29159814
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes.
    Hallmen PP; Köppl C; Rauhut G; Stoll H; van Slageren J
    J Chem Phys; 2017 Oct; 147(16):164101. PubMed ID: 29096514
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Study of the most relevant spin-orbit coupling descriptions of magnetic excitations in a series of lanthanide complexes.
    Rao SV; Piccardo M; Soncini A
    Phys Chem Chem Phys; 2022 Apr; 24(15):9007-9017. PubMed ID: 35380560
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals.
    Piccardo M; Soncini A
    J Comput Chem; 2017 Dec; 38(32):2775-2783. PubMed ID: 28944973
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(iii) complexes.
    Van den Heuvel W; Calvello S; Soncini A
    Phys Chem Chem Phys; 2016 Jun; 18(23):15807-14. PubMed ID: 27231024
    [TBL] [Abstract][Full Text] [Related]  

  • 6.
    Soncini A; Piccardo M
    Phys Chem Chem Phys; 2022 Aug; 24(31):18915-18930. PubMed ID: 35913488
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes.
    Hallmen PP; Werner HJ; Kats D; Lenz S; Rauhut G; Stoll H; van Slageren J
    Phys Chem Chem Phys; 2019 May; 21(19):9769-9778. PubMed ID: 31049517
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models.
    Gendron F; Páez-Hernández D; Notter FP; Pritchard B; Bolvin H; Autschbach J
    Chemistry; 2014 Jun; 20(26):7994-8011. PubMed ID: 24848696
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes.
    Atanasov M; Ganyushin D; Pantazis DA; Sivalingam K; Neese F
    Inorg Chem; 2011 Aug; 50(16):7460-77. PubMed ID: 21744845
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.
    Roemelt M; Maganas D; DeBeer S; Neese F
    J Chem Phys; 2013 May; 138(20):204101. PubMed ID: 23742448
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory.
    Aravena D; Atanasov M; Neese F
    Inorg Chem; 2016 May; 55(9):4457-69. PubMed ID: 27054547
    [TBL] [Abstract][Full Text] [Related]  

  • 13. SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods.
    Bannwarth C; Martínez TJ
    J Chem Phys; 2023 Feb; 158(7):074109. PubMed ID: 36813714
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry.
    Maganas D; Krzystek J; Ferentinos E; Whyte AM; Robertson N; Psycharis V; Terzis A; Neese F; Kyritsis P
    Inorg Chem; 2012 Jul; 51(13):7218-31. PubMed ID: 22697407
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets.
    Dergachev VD; Nakritskaia DD; Alexeev Y; Gaita-Ariño A; Varganov SA
    J Chem Phys; 2023 Nov; 159(18):. PubMed ID: 37962443
    [TBL] [Abstract][Full Text] [Related]  

  • 16. All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects.
    Kondo Y; Kobayashi M; Akama T; Noro T; Taketsugu T
    J Comput Chem; 2018 Jun; 39(16):964-972. PubMed ID: 29380861
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.
    Maganas D; Sottini S; Kyritsis P; Groenen EJ; Neese F
    Inorg Chem; 2011 Sep; 50(18):8741-54. PubMed ID: 21848258
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Ab initio calculation of energy levels of trivalent lanthanide ions.
    Freidzon AY; Kurbatov IA; Vovna VI
    Phys Chem Chem Phys; 2018 May; 20(21):14564-14577. PubMed ID: 29766167
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.
    Roemelt M
    J Chem Phys; 2015 Jul; 143(4):044112. PubMed ID: 26233112
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.