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 *

285 related articles for article (PubMed ID: 23389801)

  • 1. Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(II) complexes.
    Vargas A; Krivokapic I; Hauser A; Lawson Daku LM
    Phys Chem Chem Phys; 2013 Mar; 15(11):3752-63. PubMed ID: 23389801
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Environmental Control of the Magnetic Behavior of Transition Metal Complexes: Density Functional Theory Study of Zeolite Y Embedded Complexes [M(bpy)
    Missana A; Hauser A; Lawson Daku LM
    J Phys Chem A; 2022 Sep; 126(36):6221-6235. PubMed ID: 36067495
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study.
    England J; Bill E; Weyhermüller T; Neese F; Atanasov M; Wieghardt K
    Inorg Chem; 2015 Dec; 54(24):12002-18. PubMed ID: 26636830
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)
    Lawson Daku LM
    Phys Chem Chem Phys; 2019 Jan; 21(2):650-661. PubMed ID: 30540309
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Improving the Accuracy in the Prediction of Transition-Metal Spin-State Energetics Using a Robust Variation-Based Approach: Density Functional Theory, CASPT2 and MC-PDFT Applied to the Case Study of Tris-Diimine Fe(II) Complexes.
    Paveliuc G; Lawson Daku LM
    J Phys Chem A; 2024 Oct; 128(39):8404-8420. PubMed ID: 39315737
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
    J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.
    Pierloot K; Vancoillie S
    J Chem Phys; 2008 Jan; 128(3):034104. PubMed ID: 18205485
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Density-Functional Theory Investigation of the Geometric, Energetic, and Optical Properties of the Cobalt(II)tris(2,2'-bipyridine) Complex in the High-Spin and the Jahn-Teller Active Low-Spin States.
    Vargas A; Zerara M; Krausz E; Hauser A; Lawson Daku LM
    J Chem Theory Comput; 2006 Sep; 2(5):1342-59. PubMed ID: 26626842
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: aqueous [Fe(bpy)
    Lawson Daku LM
    Phys Chem Chem Phys; 2018 Feb; 20(9):6236-6253. PubMed ID: 29431837
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl
    Lawson Daku LM
    RSC Adv; 2020 Nov; 10(71):43343-43357. PubMed ID: 35519674
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2'-bipyridine) complex.
    Lawson Daku LM; Vargas A; Hauser A; Fouqueau A; Casida ME
    Chemphyschem; 2005 Jul; 6(7):1393-410. PubMed ID: 15968698
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ligand strain and the nature of spin crossover in binuclear complexes: two-step spin crossover in a 4,4'-bipyridine-bridged iron(II) complex [{Fe(dpia)(NCS)(2)}(2)(4,4'-bpy)] (dpia = di(2-picolyl)amine; 4,4'-bpy = 4,4'-bipyridine).
    Verat AY; Ould-Moussa N; Jeanneau E; Le Guennic B; Bousseksou A; Borshch SA; Matouzenko GS
    Chemistry; 2009 Oct; 15(39):10070-82. PubMed ID: 19711383
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Observation of an organic acid mediated spin state transition in a Co(II)-Schiff base complex: an EPR, HYSCORE, and DFT study.
    Vinck E; Carter E; Murphy DM; Van Doorslaer S
    Inorg Chem; 2012 Aug; 51(15):8014-24. PubMed ID: 22830538
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')].
    Ganzenmüller G; Berkaïne N; Fouqueau A; Casida ME; Reiher M
    J Chem Phys; 2005 Jun; 122(23):234321. PubMed ID: 16008455
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Energetics of binuclear spin transition complexes.
    Zein S; Borshch SA
    J Am Chem Soc; 2005 Nov; 127(46):16197-201. PubMed ID: 16287309
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Simulating picosecond iron K-edge X-ray absorption spectra by ab initio methods to study photoinduced changes in the electronic structure of Fe(II) spin crossover complexes.
    Van Kuiken BE; Khalil M
    J Phys Chem A; 2011 Oct; 115(39):10749-61. PubMed ID: 21846088
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Mapping the d-d excited-state manifolds of transition metal beta-diiminato-imido complexes. Comparison of density functional theory and CASPT2 energetics.
    Ghosh A; Gonzalez E; Tangen E; Roos BO
    J Phys Chem A; 2008 Dec; 112(50):12792-8. PubMed ID: 18433111
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study.
    Zueva EM; Ryabikh ER; Kuznetsov AM; Borshch SA
    Inorg Chem; 2011 Mar; 50(5):1905-13. PubMed ID: 21271699
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.
    Verma P; Varga Z; Klein JEMN; Cramer CJ; Que L; Truhlar DG
    Phys Chem Chem Phys; 2017 May; 19(20):13049-13069. PubMed ID: 28484765
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.