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 *

153 related articles for article (PubMed ID: 20127716)

  • 1. A massively multicore parallelization of the Kohn-Sham energy gradients.
    Brown P; Woods CJ; McIntosh-Smith S; Manby FR
    J Comput Chem; 2010 Jul; 31(10):2008-13. PubMed ID: 20127716
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Massively Multicore Parallelization of Kohn-Sham Theory.
    Brown P; Woods C; McIntosh-Smith S; Manby FR
    J Chem Theory Comput; 2008 Oct; 4(10):1620-6. PubMed ID: 26620168
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Multicore Parallelization of Kohn-Sham Theory.
    Woods CJ; Brown P; Manby FR
    J Chem Theory Comput; 2009 Jul; 5(7):1776-84. PubMed ID: 26610003
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Analytic energy gradients of the optimized effective potential method.
    Wu Q; Cohen AJ; Yang W
    J Chem Phys; 2005 Oct; 123(13):134111. PubMed ID: 16223279
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Second-order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity.
    Jiang H; Engel E
    J Chem Phys; 2005 Dec; 123(22):224102. PubMed ID: 16375465
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Efficient treatment of the Hartree interaction in the relativistic Kohn-Sham problem.
    Matveev AV; Majumder S; Rösch N
    J Chem Phys; 2005 Oct; 123(16):164104. PubMed ID: 16268678
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory.
    Belpassi L; Tarantelli F; Sgamellotti A; Quiney HM
    J Chem Phys; 2008 Mar; 128(12):124108. PubMed ID: 18376909
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Computational strategies for a four-component Dirac-Kohn-Sham program: implementation and first applications.
    Belpassi L; Tarantelli F; Sgamellotti A; Quiney HM
    J Chem Phys; 2005 May; 122(18):184109. PubMed ID: 15918696
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Parallel implementation of electronic structure energy, gradient, and Hessian calculations.
    Lotrich V; Flocke N; Ponton M; Yau AD; Perera A; Deumens E; Bartlett RJ
    J Chem Phys; 2008 May; 128(19):194104. PubMed ID: 18500853
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems.
    Izmaylov AF; Scuseria GE
    J Chem Phys; 2007 Oct; 127(14):144106. PubMed ID: 17935385
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory.
    Liu W; Peng D
    J Chem Phys; 2006 Jul; 125(4):44102. PubMed ID: 16942129
    [TBL] [Abstract][Full Text] [Related]  

  • 12. PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python.
    De Santis M; Storchi L; Belpassi L; Quiney HM; Tarantelli F
    J Chem Theory Comput; 2020 Apr; 16(4):2410-2429. PubMed ID: 32101419
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Time-dependent density functional theory with the generalized restricted-unrestricted approach.
    Oprea CI; Telyatnyk L; Rinkevicius Z; Vahtras O; Agren H
    J Chem Phys; 2006 May; 124(17):174103. PubMed ID: 16689563
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Ab initio correlation functionals from second-order perturbation theory.
    Schweigert IV; Lotrich VF; Bartlett RJ
    J Chem Phys; 2006 Sep; 125(10):104108. PubMed ID: 16999516
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory.
    Billeter SR; Egli D
    J Chem Phys; 2006 Dec; 125(22):224103. PubMed ID: 17176130
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Four-component relativistic Kohn-Sham theory.
    Saue T; Helgaker T
    J Comput Chem; 2002 Jun; 23(8):814-23. PubMed ID: 12012358
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Fast and accurate Coulomb calculation with Gaussian functions.
    Füsti-Molnár L; Kong J
    J Chem Phys; 2005 Feb; 122(7):074108. PubMed ID: 15743222
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
    Vadali RV; Shi Y; Kumar S; Kale LV; Tuckerman ME; Martyna GJ
    J Comput Chem; 2004 Dec; 25(16):2006-22. PubMed ID: 15473008
    [TBL] [Abstract][Full Text] [Related]  

  • 19. DGDFT: A massively parallel method for large scale density functional theory calculations.
    Hu W; Lin L; Yang C
    J Chem Phys; 2015 Sep; 143(12):124110. PubMed ID: 26428999
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks.
    Feldmann MT; Cummings JC; Kent DR; Muller RP; Goddard WA
    J Comput Chem; 2008 Jan; 29(1):8-16. PubMed ID: 17918283
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.