BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

214 related articles for article (PubMed ID: 27421396)

  • 1. The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient.
    Bykov D; Kristensen K; Kjærgaard T
    J Chem Phys; 2016 Jul; 145(2):024106. PubMed ID: 27421396
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model.
    Baudin P; Ettenhuber P; Reine S; Kristensen K; Kjærgaard T
    J Chem Phys; 2016 Feb; 144(5):054102. PubMed ID: 26851903
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2).
    Bykov D; Kjaergaard T
    J Comput Chem; 2017 Feb; 38(4):228-237. PubMed ID: 27925252
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme.
    Kristensen K; Jørgensen P; Jansík B; Kjærgaard T; Reine S
    J Chem Phys; 2012 Sep; 137(11):114102. PubMed ID: 22998244
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method.
    Kjærgaard T
    J Chem Phys; 2017 Jan; 146(4):044103. PubMed ID: 28147513
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.
    Wang YM; Hättig C; Reine S; Valeev E; Kjærgaard T; Kristensen K
    J Chem Phys; 2016 May; 144(20):204112. PubMed ID: 27250284
    [TBL] [Abstract][Full Text] [Related]  

  • 7. RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method.
    Ishikawa T; Kuwata K
    J Phys Chem Lett; 2012 Feb; 3(3):375-9. PubMed ID: 26285854
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.
    Hättig C; Hellweg A; Köhn A
    Phys Chem Chem Phys; 2006 Mar; 8(10):1159-69. PubMed ID: 16633596
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal-Organic Framework.
    Barnes AL; Bykov D; Lyakh DI; Straatsma TP
    J Phys Chem A; 2019 Oct; 123(40):8734-8743. PubMed ID: 31512869
    [TBL] [Abstract][Full Text] [Related]  

  • 10. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis.
    Distasio RA; Steele RP; Rhee YM; Shao Y; Head-Gordon M
    J Comput Chem; 2007 Apr; 28(5):839-56. PubMed ID: 17219361
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory.
    Bozkaya U
    J Chem Phys; 2014 Sep; 141(12):124108. PubMed ID: 25273413
    [TBL] [Abstract][Full Text] [Related]  

  • 12. A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies.
    DiStasio RA; Jung Y; Head-Gordon M
    J Chem Theory Comput; 2005 Sep; 1(5):862-76. PubMed ID: 26641903
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems.
    Zheng Y; Ni Z; Wang Y; Li W; Li S
    J Chem Theory Comput; 2024 May; 20(9):3626-3636. PubMed ID: 38626287
    [TBL] [Abstract][Full Text] [Related]  

  • 14. MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme.
    Kristensen K; Høyvik IM; Jansik B; Jørgensen P; Kjærgaard T; Reine S; Jakowski J
    Phys Chem Chem Phys; 2012 Dec; 14(45):15706-14. PubMed ID: 23090588
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming Model.
    Pham BQ; Gordon MS
    J Chem Theory Comput; 2020 Feb; 16(2):1039-1054. PubMed ID: 31899632
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.
    Del Ben M; Hutter J; VandeVondele J
    J Chem Theory Comput; 2013 Jun; 9(6):2654-71. PubMed ID: 26583860
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory.
    Klopper W
    J Chem Phys; 2004 Jun; 120(23):10890-5. PubMed ID: 15268119
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.
    Katouda M; Nagase S
    J Chem Phys; 2010 Nov; 133(18):184103. PubMed ID: 21073209
    [TBL] [Abstract][Full Text] [Related]  

  • 19. MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers.
    Katouda M; Nakajima T
    J Comput Chem; 2017 Mar; 38(8):489-507. PubMed ID: 28133838
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Resolution-of-the-identity second-order Møller-Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes.
    Hernández Vera M; Jagau TC
    J Chem Phys; 2020 May; 152(17):174103. PubMed ID: 32384845
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.