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Journal Abstract Search

290 related items for PubMed ID: 25975864

  • 1.
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  • 2. Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
    Fernandes KD, Renison CA, Naidoo KJ.
    J Comput Chem; 2015 Jul 05; 36(18):1399-409. PubMed ID: 25975763
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  • 3. Multidimensional Free Energy and Accelerated Quantum Library Methods Provide a Gateway to Glycoenzyme Conformational, Electronic, and Reaction Mechanisms.
    Naidoo KJ, Bruce-Chwatt T, Senapathi T, Hillebrand M.
    Acc Chem Res; 2021 Nov 16; 54(22):4120-4130. PubMed ID: 34726899
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  • 4. Acceleration of the GAMESS-UK electronic structure package on graphical processing units.
    Wilkinson KA, Sherwood P, Guest MF, Naidoo KJ.
    J Comput Chem; 2011 Jul 30; 32(10):2313-8. PubMed ID: 21541963
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  • 5. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.
    Ufimtsev IS, Martinez TJ.
    J Chem Theory Comput; 2009 Oct 13; 5(10):2619-28. PubMed ID: 26631777
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  • 8. Efficient implementation of effective core potential integrals and gradients on graphical processing units.
    Song C, Wang LP, Sachse T, Preiss J, Presselt M, Martínez TJ.
    J Chem Phys; 2015 Jul 07; 143(1):014114. PubMed ID: 26156472
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  • 12. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I, Iyengar SS.
    J Chem Phys; 2008 Aug 07; 129(5):054109. PubMed ID: 18698890
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  • 13. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ.
    J Chem Phys; 2010 May 21; 132(19):194502. PubMed ID: 20499974
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  • 14. Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units.
    Miao Y, Merz KM.
    J Chem Theory Comput; 2015 Apr 14; 11(4):1449-62. PubMed ID: 26574356
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  • 17. QuanPol: a full spectrum and seamless QM/MM program.
    Thellamurege NM, Si D, Cui F, Zhu H, Lai R, Li H.
    J Comput Chem; 2013 Dec 15; 34(32):2816-33. PubMed ID: 24122765
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