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 *

240 related articles for article (PubMed ID: 29049878)

  • 41. C-F and C-H bond activation of fluorobenzenes and fluoropyridines at transition metal centers: how fluorine tips the scales.
    Clot E; Eisenstein O; Jasim N; Macgregor SA; McGrady JE; Perutz RN
    Acc Chem Res; 2011 May; 44(5):333-48. PubMed ID: 21410234
    [TBL] [Abstract][Full Text] [Related]  

  • 42. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis.
    Liu F; Yang T; Yang J; Xu E; Bajaj A; Kulik HJ
    Front Chem; 2019; 7():219. PubMed ID: 31041303
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory.
    Ye S; Neese F
    Inorg Chem; 2010 Feb; 49(3):772-4. PubMed ID: 20050628
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.
    Carlson RK; Li Manni G; Sonnenberger AL; Truhlar DG; Gagliardi L
    J Chem Theory Comput; 2015 Jan; 11(1):82-90. PubMed ID: 26574206
    [TBL] [Abstract][Full Text] [Related]  

  • 45. Accurate state energetics in spin-crossover systems using pure density functional theory.
    Gómez-Coca S; Ruiz E
    Dalton Trans; 2024 Jul; 53(28):11895-11902. PubMed ID: 38953548
    [TBL] [Abstract][Full Text] [Related]  

  • 46. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates.
    Göltl F; Hafner J
    J Chem Phys; 2012 Feb; 136(6):064503. PubMed ID: 22360191
    [TBL] [Abstract][Full Text] [Related]  

  • 47. A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.
    Kulik HJ; Marzari N
    J Chem Phys; 2008 Oct; 129(13):134314. PubMed ID: 19045097
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design.
    Janet JP; Duan C; Nandy A; Liu F; Kulik HJ
    Acc Chem Res; 2021 Feb; 54(3):532-545. PubMed ID: 33480674
    [TBL] [Abstract][Full Text] [Related]  

  • 49. Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis.
    Neale SE; Pantazis DA; Macgregor SA
    Dalton Trans; 2020 May; 49(19):6478-6487. PubMed ID: 32363358
    [TBL] [Abstract][Full Text] [Related]  

  • 50. Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.
    Li SL; Truhlar DG
    J Chem Theory Comput; 2015 Jul; 11(7):3123-30. PubMed ID: 26575749
    [TBL] [Abstract][Full Text] [Related]  

  • 51. The effect of Hubbard-like interaction on molecular magnetism of TM-coronene complex (TM  =  Fe and Co).
    Afshar M; Darabi A
    J Phys Condens Matter; 2020 Mar; 32(11):114002. PubMed ID: 31683266
    [TBL] [Abstract][Full Text] [Related]  

  • 52. Catalytic C-H bond amination from high-spin iron imido complexes.
    King ER; Hennessy ET; Betley TA
    J Am Chem Soc; 2011 Apr; 133(13):4917-23. PubMed ID: 21405138
    [TBL] [Abstract][Full Text] [Related]  

  • 53. Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.
    Yu HS; Zhang W; Verma P; He X; Truhlar DG
    Phys Chem Chem Phys; 2015 May; 17(18):12146-60. PubMed ID: 25877230
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Spin states in polynuclear clusters: the [Fe2O2] core of the methane monooxygenase active site.
    Herrmann C; Yu L; Reiher M
    J Comput Chem; 2006 Sep; 27(12):1223-39. PubMed ID: 16764020
    [TBL] [Abstract][Full Text] [Related]  

  • 55. 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]  

  • 56. Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry.
    Bates JE; Mezei PD; Csonka GI; Sun J; Ruzsinszky A
    J Chem Theory Comput; 2017 Jan; 13(1):100-109. PubMed ID: 27996258
    [TBL] [Abstract][Full Text] [Related]  

  • 57. Configuring bonds between first-row transition metals.
    Eisenhart RJ; Clouston LJ; Lu CC
    Acc Chem Res; 2015 Nov; 48(11):2885-94. PubMed ID: 26492331
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S
    J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation.
    Waldrop JM; Patkowski K
    J Chem Phys; 2019 Feb; 150(7):074109. PubMed ID: 30795682
    [TBL] [Abstract][Full Text] [Related]  

  • 60. Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.
    Conradie J; Ghosh A
    J Chem Theory Comput; 2007 May; 3(3):689-702. PubMed ID: 26627386
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 12.