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 *

176 related articles for article (PubMed ID: 31763834)

  • 1. Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors.
    Peters LDM; Kussmann J; Ochsenfeld C
    J Chem Theory Comput; 2019 Dec; 15(12):6647-6659. PubMed ID: 31763834
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics.
    Peters LDM; Kussmann J; Ochsenfeld C
    J Phys Chem Lett; 2020 May; 11(10):3955-3961. PubMed ID: 32374606
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S
    Peters LDM; Kussmann J; Ochsenfeld C
    J Chem Phys; 2020 Sep; 153(9):094104. PubMed ID: 32891109
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Ultrafast Photocontrolled Rotation in a Molecular Motor Investigated by Machine Learning-Based Nonadiabatic Dynamics Simulations.
    Xu H; Zhang B; Tao Y; Xu W; Hu B; Yan F; Wen J
    J Phys Chem A; 2023 Sep; 127(37):7682-7693. PubMed ID: 37672626
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units.
    Kussmann J; Laqua H; Ochsenfeld C
    J Chem Theory Comput; 2021 Mar; 17(3):1512-1521. PubMed ID: 33615784
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method.
    Wu X; Wen S; Song H; Frauenheim T; Tretiak S; Yam C; Zhang Y
    J Chem Phys; 2022 Aug; 157(8):084114. PubMed ID: 36049993
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
    Petrenko T; Kossmann S; Neese F
    J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states.
    Morrison AF; Epifanovsky E; Herbert JM
    J Comput Chem; 2018 Oct; 39(26):2173-2182. PubMed ID: 30368836
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies.
    Tao Z; Roy S; Schneider PE; Pavošević F; Hammes-Schiffer S
    J Chem Theory Comput; 2021 Aug; 17(8):5110-5122. PubMed ID: 34260237
    [TBL] [Abstract][Full Text] [Related]  

  • 10. First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance.
    Send R; Furche F
    J Chem Phys; 2010 Jan; 132(4):044107. PubMed ID: 20113019
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study.
    Li Y; Liu F; Wang B; Su Q; Wang W; Morokuma K
    J Chem Phys; 2016 Dec; 145(24):244311. PubMed ID: 28049297
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Effect of Temperature on Photoisomerization Dynamics of a Newly Designed Two-Stroke Light-Driven Molecular Rotary Motor.
    Ma J; Zhao D; Jiang C; Lan Z; Li F
    Int J Mol Sci; 2022 Aug; 23(17):. PubMed ID: 36077091
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs).
    Liu F; Filatov M; Martínez TJ
    J Chem Phys; 2021 Mar; 154(10):104108. PubMed ID: 33722027
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency.
    Nikiforov A; Gamez JA; Thiel W; Filatov M
    J Phys Chem Lett; 2016 Jan; 7(1):105-10. PubMed ID: 26670164
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods.
    Kussmann J; Ochsenfeld C
    J Chem Theory Comput; 2017 Jul; 13(7):3153-3159. PubMed ID: 28636392
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio nonadiabatic dynamics of multichromophore complexes: a scalable graphical-processing-unit-accelerated exciton framework.
    Sisto A; Glowacki DR; Martinez TJ
    Acc Chem Res; 2014 Sep; 47(9):2857-66. PubMed ID: 25186064
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory.
    Tao Z; Yu Q; Roy S; Hammes-Schiffer S
    Acc Chem Res; 2021 Nov; 54(22):4131-4141. PubMed ID: 34726895
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.
    Kussmann J; Ochsenfeld C
    J Chem Theory Comput; 2017 Jun; 13(6):2712-2716. PubMed ID: 28561575
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials.
    Nelson T; Fernandez-Alberti S; Roitberg AE; Tretiak S
    Acc Chem Res; 2014 Apr; 47(4):1155-64. PubMed ID: 24673100
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center.
    Marchand G; Eng J; Schapiro I; Valentini A; Frutos LM; Pieri E; Olivucci M; Léonard J; Gindensperger E
    J Phys Chem Lett; 2015 Feb; 6(4):599-604. PubMed ID: 26262473
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.