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 *

200 related articles for article (PubMed ID: 27996258)

  • 1. 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]  

  • 2. Density functionals with broad applicability in chemistry.
    Zhao Y; Truhlar DG
    Acc Chem Res; 2008 Feb; 41(2):157-67. PubMed ID: 18186612
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Thermochemistry and Geometries for Transition-Metal Chemistry from the Random Phase Approximation.
    Waitt C; Ferrara NM; Eshuis H
    J Chem Theory Comput; 2016 Nov; 12(11):5350-5360. PubMed ID: 27749072
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional.
    Hesselmann A; Görling A
    Phys Rev Lett; 2011 Mar; 106(9):093001. PubMed ID: 21405619
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A first-principles study of weakly bound molecules using exact exchange and the random phase approximation.
    Nguyen HV; Galli G
    J Chem Phys; 2010 Jan; 132(4):044109. PubMed ID: 20113021
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry.
    Furche F; Perdew JP
    J Chem Phys; 2006 Jan; 124(4):044103. PubMed ID: 16460145
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.
    Yu H; Truhlar DG
    J Chem Theory Comput; 2015 Jul; 11(7):2968-83. PubMed ID: 26575734
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.
    Phillips JJ; Peralta JE
    J Chem Theory Comput; 2012 Sep; 8(9):3147-58. PubMed ID: 26605726
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.
    Ren X; Tkatchenko A; Rinke P; Scheffler M
    Phys Rev Lett; 2011 Apr; 106(15):153003. PubMed ID: 21568551
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals.
    Schattenberg CJ; Maier TM; Kaupp M
    J Chem Theory Comput; 2018 Nov; 14(11):5653-5672. PubMed ID: 30299950
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate Diels-Alder reaction energies from efficient density functional calculations.
    Mezei PD; Csonka GI; Kállay M
    J Chem Theory Comput; 2015 Jun; 11(6):2879-88. PubMed ID: 26575577
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.
    Karton A; Tarnopolsky A; Lamère JF; Schatz GC; Martin JM
    J Phys Chem A; 2008 Dec; 112(50):12868-86. PubMed ID: 18714947
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density functionals for inorganometallic and organometallic chemistry.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
    Zhao Y; Schultz NE; Truhlar DG
    J Chem Theory Comput; 2006 Mar; 2(2):364-82. PubMed ID: 26626525
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.
    Maier TM; Bahmann H; Arbuznikov AV; Kaupp M
    J Chem Phys; 2016 Feb; 144(7):074106. PubMed ID: 26896975
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Hybrid functionals including random phase approximation correlation and second-order screened exchange.
    Paier J; Janesko BG; Henderson TM; Scuseria GE; Grüneis A; Kresse G
    J Chem Phys; 2010 Mar; 132(9):094103. PubMed ID: 20210385
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Practical auxiliary basis implementation of Rung 3.5 functionals.
    Janesko BG; Scalmani G; Frisch MJ
    J Chem Phys; 2014 Jul; 141(3):034103. PubMed ID: 25053297
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation.
    Burow AM; Bates JE; Furche F; Eshuis H
    J Chem Theory Comput; 2014 Jan; 10(1):180-94. PubMed ID: 26579901
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.