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 *

145 related articles for article (PubMed ID: 30864565)

  • 21. Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.
    Mahmood A; Longo RL
    Phys Chem Chem Phys; 2016 Jun; 18(25):17062-70. PubMed ID: 27299164
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.
    Hao P; Sun J; Xiao B; Ruzsinszky A; Csonka GI; Tao J; Glindmeyer S; Perdew JP
    J Chem Theory Comput; 2013 Jan; 9(1):355-63. PubMed ID: 26589038
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Performance of density functional methods. Some difficult cases for small systems containing Cu, Ag, or Au.
    Sierraalta A; Añez R; Alejos P
    J Phys Chem A; 2013 Mar; 117(12):2619-28. PubMed ID: 23465056
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction.
    Mitchell EC; Scott TR; Bao JJ; Truhlar DG
    J Phys Chem A; 2022 Dec; 126(47):8834-8843. PubMed ID: 36383502
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.
    Amin EA; Truhlar DG
    J Chem Theory Comput; 2008 Jan; 4(1):75-85. PubMed ID: 26619981
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.
    Bao JL; Zhang X; Xu X; Truhlar DG
    Phys Chem Chem Phys; 2017 Feb; 19(8):5839-5854. PubMed ID: 28177019
    [TBL] [Abstract][Full Text] [Related]  

  • 27. An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State.
    Wåhlin P; Danilo C; Vallet V; Réal F; Flament JP; Wahlgren U
    J Chem Theory Comput; 2008 Apr; 4(4):569-77. PubMed ID: 26620931
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods.
    Swart M; Solà M; Bickelhaupt FM
    J Comput Chem; 2007 Jul; 28(9):1551-1560. PubMed ID: 17342711
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Performance of DFT for C
    Karton A; Waite SL; Page AJ
    J Phys Chem A; 2019 Jan; 123(1):257-266. PubMed ID: 30521343
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.
    Zhao Y; Ng HT; Peverati R; Truhlar DG
    J Chem Theory Comput; 2012 Aug; 8(8):2824-34. PubMed ID: 26592123
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
    Zhang W; Truhlar DG; Tang M
    J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.
    Vikramaditya T; Lin ST
    J Comput Chem; 2017 Jun; 38(21):1844-1852. PubMed ID: 28497501
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.
    Chen S; Raugei S; Rousseau R; Dupuis M; Bullock RM
    J Phys Chem A; 2010 Dec; 114(48):12716-24. PubMed ID: 21070021
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions.
    Shamov GA; Budzelaar PH; Schreckenbach G
    J Chem Theory Comput; 2010 Feb; 6(2):477-90. PubMed ID: 26617303
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study.
    de Jong GT; Bickelhaupt FM
    J Phys Chem A; 2005 Oct; 109(42):9685-99. PubMed ID: 16866421
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.
    Vikramaditya T; Lin ST
    J Comput Chem; 2019 Dec; 40(32):2810-2818. PubMed ID: 31444913
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2(+) (M = Ti, Sn and Sc): a critical assessment on the performance of density functionals.
    Sumimoto M; Kawashima Y; Hori K; Fujimoto H
    Phys Chem Chem Phys; 2015 Mar; 17(9):6478-83. PubMed ID: 25656639
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Theoretical analysis of reactivity patterns in Diels-Alder reactions of cyclopentadiene, cyclohexadiene, and cycloheptadiene with symmetrical and unsymmetrical dienophiles.
    Levandowski BJ; Houk KN
    J Org Chem; 2015 Apr; 80(7):3530-7. PubMed ID: 25741891
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J
    Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 8.