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 *

212 related articles for article (PubMed ID: 37939301)

  • 1. What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm.
    Janoš J; Slavíček P
    J Chem Theory Comput; 2023 Nov; 19(22):8273-8284. PubMed ID: 37939301
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Pragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem Crossing.
    Suchan J; Janoš J; Slavíček P
    J Chem Theory Comput; 2020 Sep; 16(9):5809-5820. PubMed ID: 32687703
    [No Abstract]   [Full Text] [Related]  

  • 3. Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.
    Hollas D; Šištík L; Hohenstein EG; Martínez TJ; Slavíček P
    J Chem Theory Comput; 2018 Jan; 14(1):339-350. PubMed ID: 29207238
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine.
    Xie W; Sapunar M; Došlić N; Sala M; Domcke W
    J Chem Phys; 2019 Apr; 150(15):154119. PubMed ID: 31005116
    [TBL] [Abstract][Full Text] [Related]  

  • 5. AIMSWISS-Ab initio multiple spawning with informed stochastic selections.
    Lassmann Y; Curchod BFE
    J Chem Phys; 2021 Jun; 154(21):211106. PubMed ID: 34240975
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS
    Bellshaw D; Minns RS; Kirrander A
    Phys Chem Chem Phys; 2019 Jul; 21(26):14226-14237. PubMed ID: 30540304
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron.
    Larsen RE; Bedard-Hearn MJ; Schwartz BJ
    J Phys Chem B; 2006 Oct; 110(40):20055-66. PubMed ID: 17020394
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane.
    Ibele LM; Lassmann Y; Martínez TJ; Curchod BFE
    J Chem Phys; 2021 Mar; 154(10):104110. PubMed ID: 33722031
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping.
    Shu Y; Zhang L; Chen X; Sun S; Huang Y; Truhlar DG
    J Chem Theory Comput; 2022 Mar; 18(3):1320-1328. PubMed ID: 35104136
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Nonadiabatic Dynamics at Metal Surfaces: Fewest Switches Surface Hopping with Electronic Relaxation.
    Jin Z; Subotnik JE
    J Chem Theory Comput; 2021 Feb; 17(2):614-626. PubMed ID: 33512137
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Quantum Quality with Classical Cost:
    Mannouch JR; Kelly A
    J Phys Chem Lett; 2024 Jun; 15(22):5814-5823. PubMed ID: 38781480
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface.
    Ibele LM; Memhood A; Levine BG; Avagliano D
    J Chem Theory Comput; 2024 Sep; ():. PubMed ID: 39228232
    [TBL] [Abstract][Full Text] [Related]  

  • 13. PySurf: A Framework for Database Accelerated Direct Dynamics.
    Menger MFSJ; Ehrmaier J; Faraji S
    J Chem Theory Comput; 2020 Dec; 16(12):7681-7689. PubMed ID: 33231447
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods.
    Barneschi L; Kaliakin D; Huix-Rotllant M; Ferré N; Filatov Gulak M; Olivucci M
    J Chem Theory Comput; 2023 Nov; 19(22):8189-8200. PubMed ID: 37937990
    [TBL] [Abstract][Full Text] [Related]  

  • 15.
    Yu JK; Bannwarth C; Hohenstein EG; Martínez TJ
    J Chem Theory Comput; 2020 Sep; 16(9):5499-5511. PubMed ID: 32786902
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Photochemistry of DNA fragments via semiclassical nonadiabatic dynamics.
    Alexandrova AN; Tully JC; Granucci G
    J Phys Chem B; 2010 Sep; 114(37):12116-28. PubMed ID: 20795696
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study.
    Papineau TV; Jacquemin D; Vacher M
    J Phys Chem Lett; 2024 Jan; 15(2):636-643. PubMed ID: 38205955
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics.
    Lassmann Y; Hollas D; Curchod BFE
    J Phys Chem Lett; 2022 Dec; 13(51):12011-12018. PubMed ID: 36541684
    [No Abstract]   [Full Text] [Related]  

  • 19. Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol.
    Xie W; Domcke W
    J Chem Phys; 2017 Nov; 147(18):184114. PubMed ID: 29141421
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods.
    Hu D; Liu YF; Sobolewski AL; Lan Z
    Phys Chem Chem Phys; 2017 Jul; 19(29):19168-19177. PubMed ID: 28702524
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.