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Journal Abstract Search

311 related items for PubMed ID: 25975763

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.
    Renison CA, Fernandes KD, Naidoo KJ.
    J Comput Chem; 2015 Jul 05; 36(18):1410-9. PubMed ID: 25975864
    [Abstract] [Full Text] [Related]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.
    Maurer SA, Kussmann J, Ochsenfeld C.
    J Chem Phys; 2014 Aug 07; 141(5):051106. PubMed ID: 25106563
    [Abstract] [Full Text] [Related]

  • 6. Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).
    Luehr N, Ufimtsev IS, Martínez TJ.
    J Chem Theory Comput; 2011 Apr 12; 7(4):949-54. PubMed ID: 26606344
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  • 7. 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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  • 10. Implementation and performance evaluation of reconstruction algorithms on graphics processors.
    Castaño Díez D, Mueller H, Frangakis AS.
    J Struct Biol; 2007 Jan 14; 157(1):288-95. PubMed ID: 17029985
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  • 16. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models.
    Liu F, Luehr N, Kulik HJ, Martínez TJ.
    J Chem Theory Comput; 2015 Jul 14; 11(7):3131-44. PubMed ID: 26575750
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  • 17. The SHARK integral generation and digestion system.
    Neese F.
    J Comput Chem; 2023 Jan 30; 44(3):381-396. PubMed ID: 35678278
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  • 18. A hybrid CPU/GPU method for Hartree-Fock self-consistent-field calculation.
    Qi J, Zhang Y, Yang M.
    J Chem Phys; 2023 Sep 14; 159(10):. PubMed ID: 37681693
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  • 19. Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.
    Andrade X, Alberdi-Rodriguez J, Strubbe DA, Oliveira MJ, Nogueira F, Castro A, Muguerza J, Arruabarrena A, Louie SG, Aspuru-Guzik A, Rubio A, Marques MA.
    J Phys Condens Matter; 2012 Jun 13; 24(23):233202. PubMed ID: 22562950
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  • 20. Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.
    Williams-Young DB, Asadchev A, Popovici DT, Clark D, Waldrop J, Windus TL, Valeev EF, de Jong WA.
    J Chem Phys; 2023 Jun 21; 158(23):. PubMed ID: 37326157
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