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 *

325 related articles for article (PubMed ID: 28719206)

  • 1. Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.
    Richings GW; Habershon S
    J Chem Theory Comput; 2017 Sep; 13(9):4012-4024. PubMed ID: 28719206
    [TBL] [Abstract][Full Text] [Related]  

  • 2. MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces.
    Richings GW; Habershon S
    J Chem Phys; 2018 Apr; 148(13):134116. PubMed ID: 29626895
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations.
    Richings GW; Habershon S
    Acc Chem Res; 2022 Jan; 55(2):209-220. PubMed ID: 34982533
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization.
    Richings GW; Robertson C; Habershon S
    J Chem Theory Comput; 2019 Feb; 15(2):857-870. PubMed ID: 30521337
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.
    Meng Q; Faraji S; Vendrell O; Meyer HD
    J Chem Phys; 2012 Oct; 137(13):134302. PubMed ID: 23039594
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes.
    Richings GW; Habershon S
    J Phys Chem A; 2020 Nov; 124(44):9299-9313. PubMed ID: 33104337
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Quasi-direct Quantum Molecular Dynamics: The Time-Dependent Adaptive Density-Guided Approach for Potential Energy Surface Construction.
    Høyer NM; Christiansen O
    J Chem Theory Comput; 2024 Jan; 20(2):558-579. PubMed ID: 38183272
    [TBL] [Abstract][Full Text] [Related]  

  • 8. A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer.
    Polyak I; Allan CS; Worth GA
    J Chem Phys; 2015 Aug; 143(8):084121. PubMed ID: 26328832
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods.
    Coonjobeeharry J; Spinlove KE; Sanz Sanz C; Sapunar M; Došlić N; Worth GA
    Philos Trans A Math Phys Eng Sci; 2022 May; 380(2223):20200386. PubMed ID: 35341308
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction.
    Richings GW; Habershon S
    Molecules; 2021 Dec; 26(24):. PubMed ID: 34946499
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method.
    Giri K; Chapman E; Sanz CS; Worth G
    J Chem Phys; 2011 Jul; 135(4):044311. PubMed ID: 21806123
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.
    Westermann T; Brodbeck R; Rozhenko AB; Schoeller W; Manthe U
    J Chem Phys; 2011 Nov; 135(18):184102. PubMed ID: 22088047
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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; 129(5):054109. PubMed ID: 18698890
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression.
    Alborzpour JP; Tew DP; Habershon S
    J Chem Phys; 2016 Nov; 145(17):174112. PubMed ID: 27825241
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Multi-layer Potfit: an accurate potential representation for efficient high-dimensional quantum dynamics.
    Otto F
    J Chem Phys; 2014 Jan; 140(1):014106. PubMed ID: 24410220
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces.
    Guan Y; Yang S; Zhang DH
    J Phys Chem A; 2018 Mar; 122(12):3140-3147. PubMed ID: 29513015
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling.
    Ludwig J; Vlachos DG
    J Chem Phys; 2007 Oct; 127(15):154716. PubMed ID: 17949200
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).
    Li J; Li X; Iyengar SS
    J Chem Theory Comput; 2014 Jun; 10(6):2265-80. PubMed ID: 26580749
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
    Manthe U
    J Chem Phys; 2008 Apr; 128(16):164116. PubMed ID: 18447430
    [TBL] [Abstract][Full Text] [Related]  

  • 20. On-the-fly
    Begušić T; Roulet J; Vaníček J
    J Chem Phys; 2018 Dec; 149(24):244115. PubMed ID: 30599739
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 17.