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 *

167 related articles for article (PubMed ID: 26616077)

  • 21. Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules.
    Domagała M; Jabłoński M; Dubis AT; Zabel M; Pfitzner A; Palusiak M
    Int J Mol Sci; 2022 Nov; 23(23):. PubMed ID: 36499046
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.
    Boguslawski K; Jacob CR; Reiher M
    J Chem Phys; 2013 Jan; 138(4):044111. PubMed ID: 23387572
    [TBL] [Abstract][Full Text] [Related]  

  • 23. An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes.
    Ciancaleoni G; Rampino S; Zuccaccia D; Tarantelli F; Belanzoni P; Belpassi L
    J Chem Theory Comput; 2014 Mar; 10(3):1021-34. PubMed ID: 26580180
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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]  

  • 25. Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data.
    Smith CD; Karton A
    J Comput Chem; 2020 Feb; 41(4):328-339. PubMed ID: 31750964
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Fluctuation-dissipation theorem density-functional theory.
    Furche F; Van Voorhis T
    J Chem Phys; 2005 Apr; 122(16):164106. PubMed ID: 15945671
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
    Tao J; Perdew JP; Staroverov VN; Scuseria GE
    Phys Rev Lett; 2003 Oct; 91(14):146401. PubMed ID: 14611541
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.
    Wang B; Geerlings P; Van Alsenoy C; Heider-Zadeh F; Ayers PW; De Proft F
    J Chem Theory Comput; 2023 Jun; 19(11):3223-3236. PubMed ID: 37199242
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Coverage of dynamic correlation effects by density functional theory functionals: density-based analysis for neon.
    Jankowski K; Nowakowski K; Grabowski I; Wasilewski J
    J Chem Phys; 2009 Apr; 130(16):164102. PubMed ID: 19405556
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations.
    Giese TJ; York DM
    J Chem Phys; 2010 Dec; 133(24):244107. PubMed ID: 21197976
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Doubly hybrid density functionals that correctly describe both density and energy for atoms.
    Su NQ; Zhu Z; Xu X
    Proc Natl Acad Sci U S A; 2018 Mar; 115(10):2287-2292. PubMed ID: 29444857
    [TBL] [Abstract][Full Text] [Related]  

  • 32. 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]  

  • 33. 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]  

  • 34. A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.
    Flener-Lovitt C; Woon DE; Dunning TH; Girolami GS
    J Phys Chem A; 2010 Feb; 114(4):1843-51. PubMed ID: 20043689
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
    Neese F; Schwabe T; Grimme S
    J Chem Phys; 2007 Mar; 126(12):124115. PubMed ID: 17411116
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Meta-Local Density Functionals: A New Rung on Jacob's Ladder.
    Lehtola S; Marques MAL
    J Chem Theory Comput; 2021 Feb; 17(2):943-948. PubMed ID: 33502183
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 38. 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]  

  • 39. Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?
    Verma P; Bartlett RJ
    J Chem Phys; 2012 Oct; 137(13):134102. PubMed ID: 23039580
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations.
    Varandas AJC; Martínez González M; Montero-Cabrera LA; Garcia de la Vega JM
    Chemistry; 2017 Jul; 23(38):9122-9129. PubMed ID: 28380281
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.