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 *

135 related articles for article (PubMed ID: 31913625)

  • 1. Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI).
    Poltavsky I; Kapil V; Ceriotti M; Kim KS; Tkatchenko A
    J Chem Theory Comput; 2020 Feb; 16(2):1128-1135. PubMed ID: 31913625
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.
    Poltavsky I; DiStasio RA; Tkatchenko A
    J Chem Phys; 2018 Mar; 148(10):102325. PubMed ID: 29544321
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Modeling quantum nuclei with perturbed path integral molecular dynamics.
    Poltavsky I; Tkatchenko A
    Chem Sci; 2016 Feb; 7(2):1368-1372. PubMed ID: 29910893
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Accelerated path integral methods for atomistic simulations at ultra-low temperatures.
    Uhl F; Marx D; Ceriotti M
    J Chem Phys; 2016 Aug; 145(5):054101. PubMed ID: 27497533
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Path-Integral Calculations of Nuclear Quantum Effects in Model Systems, Small Molecules, and Enzymes via Gradient-Based Forward Corrector Algorithms.
    Azuri A; Engel H; Doron D; Major DT
    J Chem Theory Comput; 2011 May; 7(5):1273-86. PubMed ID: 26610122
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order Trotter factorizations.
    Vardi-Kilshtain A; Azuri A; Major DT
    J Comput Chem; 2012 Feb; 33(4):435-41. PubMed ID: 22121039
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Quantum dynamics using path integral coarse-graining.
    Musil F; Zaporozhets I; Noé F; Clementi C; Kapil V
    J Chem Phys; 2022 Nov; 157(18):181102. PubMed ID: 36379765
    [TBL] [Abstract][Full Text] [Related]  

  • 8. High order path integrals made easy.
    Kapil V; Behler J; Ceriotti M
    J Chem Phys; 2016 Dec; 145(23):234103. PubMed ID: 28010075
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Coarse-graining of many-body path integrals: Theory and numerical approximations.
    Ryu WH; Han Y; Voth GA
    J Chem Phys; 2019 Jun; 150(24):244103. PubMed ID: 31255057
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching.
    Ryu WH; Voth GA
    J Phys Chem A; 2022 Sep; 126(35):6004-6019. PubMed ID: 36007243
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.
    Pérez A; Tuckerman ME
    J Chem Phys; 2011 Aug; 135(6):064104. PubMed ID: 21842923
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping.
    Cheng X; Herr JD; Steele RP
    J Chem Theory Comput; 2016 Apr; 12(4):1627-38. PubMed ID: 26966920
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Beyond transition state theory: accurate description of nuclear quantum effects on the rate and equilibrium constants of chemical reactions using Feynman path integrals.
    Vanícek J
    Chimia (Aarau); 2011; 65(9):715-9. PubMed ID: 22026186
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces.
    Shepherd S; Lan J; Wilkins DM; Kapil V
    J Phys Chem Lett; 2021 Sep; 12(37):9108-9114. PubMed ID: 34523941
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.
    Marsalek O; Markland TE
    J Chem Phys; 2016 Feb; 144(5):054112. PubMed ID: 26851913
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.
    Kaczmarek A; Shiga M; Marx D
    J Phys Chem A; 2009 Mar; 113(10):1985-94. PubMed ID: 19199678
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Quantum-classical path integral with a harmonic treatment of the back-reaction.
    Wang F; Makri N
    J Chem Phys; 2019 May; 150(18):184102. PubMed ID: 31091934
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Harmonic Oscillator Staging Coordinates for Efficient Path Integral Simulations of Quantum Oscillators and Crystals.
    Moustafa SG; Schultz AJ
    J Chem Theory Comput; 2024 Aug; ():. PubMed ID: 39112175
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Polymer density functional approach to efficient evaluation of path integrals.
    Broukhno A; Vorontsov-Velyaminov PN; Bohr H
    Phys Rev E Stat Nonlin Soft Matter Phys; 2005 Oct; 72(4 Pt 2):046703. PubMed ID: 16383563
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.