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 *

112 related articles for article (PubMed ID: 36578228)

  • 1. Interaction energy of Cl
    Morera-Boado C; Bernal-Uruchurtu MI
    J Comput Chem; 2023 Apr; 44(10):1073-1087. PubMed ID: 36578228
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Halogen-π Interactions between Benzene and X
    Youn IS; Kim DY; Cho WJ; Madridejos JM; Lee HM; Kołaski M; Lee J; Baig C; Shin SK; Filatov M; Kim KS
    J Phys Chem A; 2016 Nov; 120(46):9305-9314. PubMed ID: 27802060
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen-π Interactions.
    Yang DC; Kim DY; Kim KS
    J Phys Chem A; 2019 Sep; 123(36):7785-7791. PubMed ID: 31418568
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions.
    Stasyuk OA; Sedlak R; Guerra CF; Hobza P
    J Chem Theory Comput; 2018 Jul; 14(7):3440-3450. PubMed ID: 29926727
    [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. Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory.
    Lao KU; Schäffer R; Jansen G; Herbert JM
    J Chem Theory Comput; 2015 Jun; 11(6):2473-86. PubMed ID: 26575547
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes.
    Sure R; Grimme S
    J Chem Theory Comput; 2015 Aug; 11(8):3785-801. PubMed ID: 26574460
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.
    Li A; Muddana HS; Gilson MK
    J Chem Theory Comput; 2014 Apr; 10(4):1563-1575. PubMed ID: 24803867
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT).
    Lao KU; Herbert JM
    J Chem Theory Comput; 2018 Oct; 14(10):5128-5142. PubMed ID: 30199632
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Density Functional Study on the Fundamental and Valence Excited States of Dibromine in
    Morera-Boado C; Gamboa-Suárez A; Bernal-Uruchurtu MI; Hernandez-Lamoneda R
    J Phys Chem A; 2020 Sep; 124(38):7692-7709. PubMed ID: 32835474
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory.
    Doemer M; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2013 Feb; 9(2):955-64. PubMed ID: 26588739
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases.
    Dureckova H; Woo TK; Alavi S
    J Chem Phys; 2016 Jan; 144(4):044501. PubMed ID: 26827220
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals.
    Otero-de-la-Roza A; LeBlanc LM; Johnson ER
    J Chem Theory Comput; 2019 Sep; 15(9):4933-4944. PubMed ID: 31369256
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Determination of structure and properties of molecular crystals from first principles.
    Szalewicz K
    Acc Chem Res; 2014 Nov; 47(11):3266-74. PubMed ID: 25354310
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methods.
    Simeon TM; Ratner MA; Schatz GC
    J Phys Chem A; 2013 Aug; 117(33):7918-27. PubMed ID: 23941280
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F2, Cl2, and Br2.
    Berg M; Accardi A; Paulus B; Schmidt B
    J Chem Phys; 2014 Aug; 141(7):074303. PubMed ID: 25149782
    [TBL] [Abstract][Full Text] [Related]  

  • 18. On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid···I2 and DABCO···I2 complexes.
    Deepa P; Sedlak R; Hobza P
    Phys Chem Chem Phys; 2014 Apr; 16(14):6679-86. PubMed ID: 24584418
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Structure and Energetics of Complexes of B12N12 with Hydrogen Halides-SAPT(DFT) and MP2 Study.
    Yourdkhani S; Korona T; Hadipour NL
    J Phys Chem A; 2015 Jun; 119(24):6446-67. PubMed ID: 25973745
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Characterization of Competing Halogen- and Hydrogen-Bonding Motifs in Simple Mixed Dimers of HCN and HX (X = F, Cl, Br, and I).
    Perkins MA; Tschumper GS
    J Phys Chem A; 2022 Jun; 126(23):3688-3695. PubMed ID: 35652358
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.