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 *

121 related articles for article (PubMed ID: 21286233)

  • 21. Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations.
    Tanak H; Toy M
    Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan; 152():525-9. PubMed ID: 25468437
    [TBL] [Abstract][Full Text] [Related]  

  • 22. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
    Kruse H; Grimme S
    J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions.
    Lonsdale R; Harvey JN; Mulholland AJ
    J Chem Theory Comput; 2012 Nov; 8(11):4637-45. PubMed ID: 26605619
    [TBL] [Abstract][Full Text] [Related]  

  • 24. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.
    Geerlings P; Ayers PW; Toro-Labbé A; Chattaraj PK; De Proft F
    Acc Chem Res; 2012 May; 45(5):683-95. PubMed ID: 22283422
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory.
    Miyamoto K; Miller TF; Manby FR
    J Chem Theory Comput; 2016 Dec; 12(12):5811-5822. PubMed ID: 27749063
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Conformational selectivity in the diels-alder cycloaddition: predictions for reactions of s-trans-1,3-butadiene.
    Bradley AZ; Kociolek MG; Johnson RP
    J Org Chem; 2000 Oct; 65(21):7134-8. PubMed ID: 11031040
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations.
    Atalay Y; Ucun F; Avci D; Başoğlu A
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Jun; 64(3):549-54. PubMed ID: 16442841
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
    Song JW; Watson MA; Nakata A; Hirao K
    J Chem Phys; 2008 Nov; 129(18):184113. PubMed ID: 19045392
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method.
    Jerome SV; Hughes TF; Friesner RA
    J Phys Chem B; 2014 Jul; 118(28):8008-16. PubMed ID: 24707985
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Diels-Alder reactions of cyclopentadiene and 9,10-dimethylanthracene with cyanoalkenes: the performance of density functional theory and Hartree-Fock calculations for the prediction of substituent effects.
    Jones GO; Guner VA; Houk KN
    J Phys Chem A; 2006 Feb; 110(4):1216-24. PubMed ID: 16435782
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.
    Nakata H; Fedorov DG; Zahariev F; Schmidt MW; Kitaura K; Gordon MS; Nakamura S
    J Chem Phys; 2015 Mar; 142(12):124101. PubMed ID: 25833559
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 33. General performance of density functionals.
    Sousa SF; Fernandes PA; Ramos MJ
    J Phys Chem A; 2007 Oct; 111(42):10439-52. PubMed ID: 17718548
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
    Sylvetsky N; Peterson KA; Karton A; Martin JM
    J Chem Phys; 2016 Jun; 144(21):214101. PubMed ID: 27276939
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding.
    Darghouth AAMHM; Correa GC; Juillard S; Casida ME; Humeniuk A; Mitrić R
    J Chem Phys; 2018 Oct; 149(13):134111. PubMed ID: 30292200
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Hartree-Fock and Density Functional Theory analysis of N-phenyl-1,2-naphthylamine.
    Sengül MŞ; Cınaklı S; Böyükata M
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():377-93. PubMed ID: 23786979
    [TBL] [Abstract][Full Text] [Related]  

  • 37. DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness.
    Balawender R; Geerlings P
    J Chem Phys; 2005 Sep; 123(12):124103. PubMed ID: 16392471
    [TBL] [Abstract][Full Text] [Related]  

  • 38. DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine.
    Chamkin AA; Serkova ES
    J Comput Chem; 2020 Oct; 41(28):2388-2397. PubMed ID: 32812657
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals.
    Lee M; Zimmermann-Steffens SG; Arey JS; Fenner K; von Gunten U
    Environ Sci Technol; 2015 Aug; 49(16):9925-35. PubMed ID: 26121114
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.
    Kawashima Y; Hirao K
    J Phys Chem A; 2017 Mar; 121(9):2035-2045. PubMed ID: 28199126
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.