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Journal Abstract Search

137 related items for PubMed ID: 30920212

  • 1. Describing Molecular Polarizability by a Bond Capacity Model.
    Poier PP, Jensen F.
    J Chem Theory Comput; 2019 May 14; 15(5):3093-3107. PubMed ID: 30920212
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  • 2. Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities.
    Smalø HS, Astrand PO, Jensen L.
    J Chem Phys; 2009 Jul 28; 131(4):044101. PubMed ID: 19655831
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  • 3. Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.
    Harder E, Anisimov VM, Vorobyov IV, Lopes PE, Noskov SY, MacKerell AD, Roux B.
    J Chem Theory Comput; 2006 Nov 28; 2(6):1587-97. PubMed ID: 26627029
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  • 4. Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.
    Anisimov VM, Lamoureux G, Vorobyov IV, Huang N, Roux B, MacKerell AD.
    J Chem Theory Comput; 2005 Jan 28; 1(1):153-68. PubMed ID: 26641126
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  • 5. Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force Fields.
    Nakagawa S, Mark P, Ågren H.
    J Chem Theory Comput; 2007 Nov 28; 3(6):1947-59. PubMed ID: 26636195
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  • 7. A generalization of the charge equilibration method for nonmetallic materials.
    Nistor RA, Polihronov JG, Müser MH, Mosey NJ.
    J Chem Phys; 2006 Sep 07; 125(9):094108. PubMed ID: 16965073
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  • 8. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.
    Wang B, Truhlar DG.
    J Chem Theory Comput; 2012 Jun 12; 8(6):1989-98. PubMed ID: 26593833
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  • 11. Polarizable TIP7P Water Model with Perturbation Charges Evaluated from ABEEM.
    Zhao CL, Zhao DX, Jiang QY, Zhang HX, Li S, Yang ZZ.
    J Phys Chem B; 2020 Mar 26; 124(12):2450-2464. PubMed ID: 32141292
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  • 12. A charge-dipole model for the static polarizability of nanostructures including aliphatic, olephinic, and aromatic systems.
    Mayer A, Astrand PO.
    J Phys Chem A; 2008 Feb 14; 112(6):1277-85. PubMed ID: 18198848
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  • 13. Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model.
    Giovannini T, Puglisi A, Ambrosetti M, Cappelli C.
    J Chem Theory Comput; 2019 Apr 09; 15(4):2233-2245. PubMed ID: 30875213
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  • 14. Characterization of intramolecular hydrogen bonds by atomic charges and charge fluxes.
    Baranović G, Biliškov N, Vojta D.
    J Phys Chem A; 2012 Aug 16; 116(32):8397-406. PubMed ID: 22809455
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  • 16. Geometry-dependent distributed polarizability models for the water molecule.
    Loboda O, Ingrosso F, Ruiz-López MF, Szalewicz K, Millot C.
    J Chem Phys; 2016 Jan 21; 144(3):034304. PubMed ID: 26801031
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