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 *

154 related articles for article (PubMed ID: 31956803)

  • 1. Dispersion-Corrected Density Functional Theory Study of the Noncovalent Complexes Formed with Imidazo[1,2-
    Contreras-Torres FF
    ACS Omega; 2020 Jan; 5(1):561-569. PubMed ID: 31956803
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.
    Morgado CA; McNamara JP; Hillier IH; Burton NA; Vincent MA
    J Chem Theory Comput; 2007 Sep; 3(5):1656-64. PubMed ID: 26627611
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Accuracy of intermolecular interaction energies, particularly those of hetero-atom containing molecules obtained by DFT calculations with Grimme's D2, D3 and D3BJ dispersion corrections.
    Tsuzuki S; Uchimaru T
    Phys Chem Chem Phys; 2020 Oct; 22(39):22508-22519. PubMed ID: 33000847
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules.
    Antony J; Grimme S
    Phys Chem Chem Phys; 2006 Dec; 8(45):5287-93. PubMed ID: 19810407
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Dispersion-corrected density functional theory for aromatic interactions in complex systems.
    Ehrlich S; Moellmann J; Grimme S
    Acc Chem Res; 2013 Apr; 46(4):916-26. PubMed ID: 22702344
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
    Antony J; Grimme S; Liakos DG; Neese F
    J Phys Chem A; 2011 Oct; 115(41):11210-20. PubMed ID: 21842894
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of EUX3 (E=N, P, CH; X=H, F, Cl).
    Pandey KK; Patidar P; Patidar SK; Vishwakarma R
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():846-55. PubMed ID: 25014545
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(η(5)-C5H5)(CO)2M≡EN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study.
    Pandey KK; Patidar P; Bariya PK; Patidar SK; Vishwakarma R
    Dalton Trans; 2014 Jul; 43(26):9955-67. PubMed ID: 24850167
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A charge-transfer surface enhanced Raman scattering model from time-dependent density functional theory calculations on a Ag10-pyridine complex.
    Birke RL; Znamenskiy V; Lombardi JR
    J Chem Phys; 2010 Jun; 132(21):214707. PubMed ID: 20528041
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. UV-visible absorption spectra of [Ru(E)(E')(CO)(2)(iPr-DAB)] (E = E' = SnPh(3) or Cl; E = SnPh(3) or Cl, E' = CH(3); iPr-DAB = N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): combination of CASSCF/CASPT2 and TD-DFT calculations.
    Turki M; Daniel C; Zális S; Vlcek A; van Slageren J; Stufkens DJ
    J Am Chem Soc; 2001 Nov; 123(46):11431-40. PubMed ID: 11707120
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals.
    Zhao Y; Ng HT; Hanson E
    J Chem Theory Comput; 2009 Oct; 5(10):2726-33. PubMed ID: 26631785
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.
    Bursch M; Caldeweyher E; Hansen A; Neugebauer H; Ehlert S; Grimme S
    Acc Chem Res; 2019 Jan; 52(1):258-266. PubMed ID: 30586286
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.
    Cho Y; Cho WJ; Youn IS; Lee G; Singh NJ; Kim KS
    Acc Chem Res; 2014 Nov; 47(11):3321-30. PubMed ID: 25338296
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Charge-transfer interactions between TCNQ and silver clusters Ag20 and Ag13.
    Chen J; Zhang H; Liu X; Yuan C; Jia M; Luo Z; Yao J
    Phys Chem Chem Phys; 2016 Mar; 18(10):7190-6. PubMed ID: 26888771
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances.
    Deligkaris C; Rodriguez JH
    Phys Chem Chem Phys; 2012 Mar; 14(10):3414-24. PubMed ID: 22297728
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.
    Karabacak M; Calisir Z; Kurt M; Kose E; Atac A
    Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan; 153():754-70. PubMed ID: 26483317
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory.
    Sedlak R; Řezáč J
    J Chem Theory Comput; 2017 Apr; 13(4):1638-1646. PubMed ID: 28267325
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.