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433 related items for PubMed ID: 25340948

  • 1. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.
    Löytynoja T, Niskanen J, Jänkälä K, Vahtras O, Rinkevicius Z, Ågren H.
    J Phys Chem B; 2014 Nov 20; 118(46):13217-25. PubMed ID: 25340948
    [Abstract] [Full Text] [Related]

  • 2. Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution.
    Niskanen J, Arul Murugan N, Rinkevicius Z, Vahtras O, Li C, Monti S, Carravetta V, Agren H.
    Phys Chem Chem Phys; 2013 Jan 07; 15(1):244-54. PubMed ID: 23160171
    [Abstract] [Full Text] [Related]

  • 3. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V, Lyra ML, Coutinho K, Canuto S.
    J Chem Phys; 2011 Oct 14; 135(14):144103. PubMed ID: 22010694
    [Abstract] [Full Text] [Related]

  • 4. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A, Rivail JL, Assfeld X.
    Acc Chem Res; 2013 Feb 19; 46(2):596-603. PubMed ID: 23249409
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  • 6. On the origins of core-electron chemical shifts of small biomolecules in aqueous solution: insights from photoemission and ab initio calculations of glycine(aq).
    Ottosson N, Børve KJ, Spångberg D, Bergersen H, Sæthre LJ, Faubel M, Pokapanich W, Öhrwall G, Björneholm O, Winter B.
    J Am Chem Soc; 2011 Mar 09; 133(9):3120-30. PubMed ID: 21319819
    [Abstract] [Full Text] [Related]

  • 7. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
    [Abstract] [Full Text] [Related]

  • 8. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.
    Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK.
    J Phys Chem B; 2013 Aug 15; 117(32):9478-85. PubMed ID: 23841453
    [Abstract] [Full Text] [Related]

  • 9. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
    [Abstract] [Full Text] [Related]

  • 10. Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.
    Suzuoka D, Takahashi H, Morita A.
    J Chem Phys; 2014 Apr 07; 140(13):134111. PubMed ID: 24712784
    [Abstract] [Full Text] [Related]

  • 11. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.
    Sokkar P, Boulanger E, Thiel W, Sanchez-Garcia E.
    J Chem Theory Comput; 2015 Apr 14; 11(4):1809-18. PubMed ID: 26574388
    [Abstract] [Full Text] [Related]

  • 12. Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.
    Murugan NA, Jha PC, Rinkevicius Z, Ruud K, Agren H.
    J Chem Phys; 2010 Jun 21; 132(23):234508. PubMed ID: 20572722
    [Abstract] [Full Text] [Related]

  • 13. Quasichemical and structural analysis of polarizable anion hydration.
    Rogers DM, Beck TL.
    J Chem Phys; 2010 Jan 07; 132(1):014505. PubMed ID: 20078170
    [Abstract] [Full Text] [Related]

  • 14. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.
    Murugan NA, Kongsted J, Rinkevicius Z, Aidas K, Ågren H.
    J Phys Chem B; 2010 Oct 28; 114(42):13349-57. PubMed ID: 20925401
    [Abstract] [Full Text] [Related]

  • 15. Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
    Wang M, Li P, Jia X, Liu W, Shao Y, Hu W, Zheng J, Brooks BR, Mei Y.
    J Chem Inf Model; 2017 Oct 23; 57(10):2476-2489. PubMed ID: 28933850
    [Abstract] [Full Text] [Related]

  • 16. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
    Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA.
    J Phys Chem A; 2011 May 12; 115(18):4665-77. PubMed ID: 21500828
    [Abstract] [Full Text] [Related]

  • 17. Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum.
    Li Q, Mennucci B, Robb MA, Blancafort L, Curutchet C.
    J Chem Theory Comput; 2015 Apr 14; 11(4):1674-82. PubMed ID: 26574377
    [Abstract] [Full Text] [Related]

  • 18. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
    König G, Pickard FC, Huang J, Thiel W, MacKerell AD, Brooks BR, York DM.
    Molecules; 2018 Oct 19; 23(10):. PubMed ID: 30347691
    [Abstract] [Full Text] [Related]

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  • 20. Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions.
    Stöhr M, Tkatchenko A.
    Sci Adv; 2019 Dec 19; 5(12):eaax0024. PubMed ID: 31853494
    [Abstract] [Full Text] [Related]

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