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 *

308 related articles for article (PubMed ID: 32584567)

  • 1. Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule-Surface Interactions.
    Ricard TC; Iyengar SS
    J Chem Theory Comput; 2020 Aug; 16(8):4790-4812. PubMed ID: 32584567
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.
    Grimme S; Brandenburg JG; Bannwarth C; Hansen A
    J Chem Phys; 2015 Aug; 143(5):054107. PubMed ID: 26254642
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol.
    Zhu X; Iyengar SS
    J Chem Theory Comput; 2022 Sep; 18(9):5125-5144. PubMed ID: 35994592
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based
    Ko HY; Jia J; Santra B; Wu X; Car R; DiStasio RA
    J Chem Theory Comput; 2020 Jun; 16(6):3757-3785. PubMed ID: 32045232
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning.
    Ricard TC; Zhu X; Iyengar SS
    J Chem Theory Comput; 2023 Dec; 19(23):8541-8556. PubMed ID: 38019639
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms.
    Zhang JH; Ricard TC; Haycraft C; Iyengar SS
    J Chem Theory Comput; 2021 May; 17(5):2672-2690. PubMed ID: 33891416
    [TBL] [Abstract][Full Text] [Related]  

  • 8. High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach.
    Ko HY; Calegari Andrade MF; Sparrow ZM; Zhang JA; DiStasio RA
    J Chem Theory Comput; 2023 Jul; 19(13):4182-4201. PubMed ID: 37385014
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation.
    Ricard TC; Iyengar SS
    J Chem Theory Comput; 2018 Nov; 14(11):5535-5552. PubMed ID: 30335374
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions.
    Kumar A; DeGregorio N; Iyengar SS
    J Chem Theory Comput; 2021 Nov; 17(11):6671-6690. PubMed ID: 34623129
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based
    Ko HY; Santra B; DiStasio RA
    J Chem Theory Comput; 2021 Dec; 17(12):7789-7813. PubMed ID: 34775753
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.
    Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2017 Aug; 13(8):3505-3524. PubMed ID: 28636358
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree-Fock Accuracy.
    Ricard TC; Haycraft C; Iyengar SS
    J Chem Theory Comput; 2018 Jun; 14(6):2852-2866. PubMed ID: 29771516
    [TBL] [Abstract][Full Text] [Related]  

  • 14. The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).
    Oliveira RSS; Oliveira MAS; Borges I
    J Mol Model; 2023 Nov; 29(11):357. PubMed ID: 37917318
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite.
    Tuma C; Sauer J
    Phys Chem Chem Phys; 2006 Sep; 8(34):3955-65. PubMed ID: 17028686
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing.
    Iyengar SS; Ricard TC; Zhu X
    J Phys Chem A; 2024 Jan; 128(2):466-478. PubMed ID: 38180503
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.
    Bursch M; Caldeweyher E; Hansen A; Neugebauer H; Ehlert S; Grimme S
    Acc Chem Res; 2019 Jan; 52(1):258-266. PubMed ID: 30586286
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory.
    Chen S; Wu K; Hu W; Yang J
    J Chem Phys; 2023 Apr; 158(13):134106. PubMed ID: 37031160
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy.
    Sauer J
    Acc Chem Res; 2019 Dec; 52(12):3502-3510. PubMed ID: 31765121
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.
    Kawashima Y; Hirao K
    J Phys Chem A; 2017 Mar; 121(9):2035-2045. PubMed ID: 28199126
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 16.